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 3lre_1_A DATA FIRST_RESID 12 DATA SEQUENCE MKVVVRVRPE NTKEKAAGFH KVVHVVDKHI LVFDXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXNKD LKFVFDAVFD ETSTQSEVFE HTTKPILRSF LNGYNCTVLA DATA SEQUENCE YGATGAGKTH TMLGSADEPG VMYLTMLHLY KCMDEIKEEK ICSTAVSYLE DATA SEQUENCE VYNEQIRDLL VNSGPLAVRE DTQKGVVVHG LTLHQPKSSE EILHLLDNGN DATA SEQUENCE KNRTQHXXXX XATSSRSHAV FQIYLRQQDK TASINQNVRI AKMSLIDLAG DATA SEQUENCE SERXXXXXXX XXXXXXXXXX NRSLLALGNV INALAXXXXX XXXIPYRNSK DATA SEQUENCE LTRLLKDSLG GNCQTIMIAA VSPSSVFYDD TYNTLKYANR AK 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.312 176.300 0.019 0.000 1.140 12 M CA 0.000 55.306 55.300 0.011 0.000 0.988 12 M CB 0.000 32.602 32.600 0.004 0.000 1.302 13 K N 3.531 123.949 120.400 0.030 0.000 2.298 13 K HA 0.600 4.920 4.320 -0.000 0.000 0.280 13 K C -1.555 175.081 176.600 0.061 0.000 1.032 13 K CA -0.302 56.012 56.287 0.046 0.000 0.958 13 K CB 0.942 33.472 32.500 0.049 0.000 0.978 13 K HN 0.524 nan 8.250 nan 0.000 0.472 14 V N 5.797 125.763 119.914 0.087 0.000 2.483 14 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 14 V C -0.482 175.664 176.094 0.087 0.000 1.027 14 V CA -0.865 61.493 62.300 0.097 0.000 0.855 14 V CB 1.287 33.208 31.823 0.162 0.000 0.995 14 V HN 0.671 nan 8.190 nan 0.000 0.424 15 V N 3.339 123.245 119.914 -0.014 0.000 2.960 15 V HA 0.903 5.023 4.120 -0.000 0.000 0.315 15 V C -0.782 175.158 176.094 -0.257 0.000 1.087 15 V CA -0.777 61.448 62.300 -0.124 0.000 0.982 15 V CB 2.300 34.118 31.823 -0.009 0.000 1.039 15 V HN 0.461 nan 8.190 nan 0.000 0.437 16 V N 2.928 122.616 119.914 -0.377 0.000 2.588 16 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 16 V C -0.155 175.896 176.094 -0.072 0.000 1.042 16 V CA -0.615 61.478 62.300 -0.345 0.000 0.877 16 V CB 1.766 33.204 31.823 -0.642 0.000 0.996 16 V HN 1.026 nan 8.190 nan 0.000 0.425 17 R N 3.453 123.980 120.500 0.045 0.000 2.310 17 R HA 0.653 4.993 4.340 -0.000 0.000 0.324 17 R C -1.473 174.847 176.300 0.034 0.000 0.955 17 R CA -0.409 55.774 56.100 0.138 0.000 0.830 17 R CB 1.651 32.054 30.300 0.171 0.000 1.154 17 R HN 0.564 nan 8.270 nan 0.000 0.458 18 V N 6.196 126.131 119.914 0.034 0.000 2.368 18 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 18 V C 0.487 176.583 176.094 0.003 0.000 1.045 18 V CA -0.644 61.660 62.300 0.006 0.000 0.899 18 V CB 0.740 32.570 31.823 0.012 0.000 1.006 18 V HN 0.758 nan 8.190 nan 0.000 0.470 19 R N 6.894 127.377 120.500 -0.028 0.000 2.615 19 R HA 0.516 4.856 4.340 -0.000 0.000 0.270 19 R C -2.545 173.730 176.300 -0.041 0.000 1.081 19 R CA -1.398 54.669 56.100 -0.056 0.000 1.154 19 R CB 0.284 30.522 30.300 -0.104 0.000 1.063 19 R HN 0.432 nan 8.270 nan 0.000 0.519 20 P HA 0.072 nan 4.420 nan 0.000 0.278 20 P C -0.967 176.319 177.300 -0.024 0.000 1.238 20 P CA -0.286 62.797 63.100 -0.027 0.000 0.794 20 P CB 0.821 32.499 31.700 -0.035 0.000 0.955 21 E N 1.508 121.712 120.200 0.007 0.000 2.392 21 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 21 E C 0.552 177.160 176.600 0.014 0.000 1.024 21 E CA -0.048 56.369 56.400 0.029 0.000 0.903 21 E CB 0.249 29.980 29.700 0.053 0.000 0.963 21 E HN 0.512 nan 8.360 nan 0.000 0.432 22 N N 0.728 119.442 118.700 0.023 0.000 2.347 22 N HA 0.027 4.767 4.740 -0.000 0.000 0.253 22 N C 0.641 176.162 175.510 0.017 0.000 1.274 22 N CA -0.373 52.683 53.050 0.011 0.000 0.941 22 N CB 0.217 38.713 38.487 0.015 0.000 1.200 22 N HN 0.175 nan 8.380 nan 0.000 0.514 23 T N -0.322 114.237 114.554 0.008 0.000 2.665 23 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 23 T C 1.263 175.967 174.700 0.007 0.000 1.035 23 T CA 1.474 63.577 62.100 0.004 0.000 1.151 23 T CB -0.276 68.593 68.868 0.001 0.000 0.862 23 T HN 0.451 nan 8.240 nan 0.000 0.438 24 K N 0.833 121.243 120.400 0.016 0.000 2.057 24 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 24 K C 2.392 179.006 176.600 0.022 0.000 1.050 24 K CA 1.151 57.449 56.287 0.018 0.000 0.935 24 K CB -0.171 32.347 32.500 0.030 0.000 0.715 24 K HN 0.443 nan 8.250 nan 0.000 0.439 25 E N 1.161 121.391 120.200 0.051 0.000 2.118 25 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 25 E C 1.879 178.498 176.600 0.032 0.000 0.992 25 E CA 1.340 57.786 56.400 0.076 0.000 0.804 25 E CB 0.071 29.843 29.700 0.120 0.000 0.741 25 E HN 0.265 nan 8.360 nan 0.000 0.458 26 K N 0.318 120.726 120.400 0.014 0.000 2.062 26 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 26 K C 2.207 178.783 176.600 -0.040 0.000 1.051 26 K CA 0.874 57.158 56.287 -0.005 0.000 0.941 26 K CB -0.091 32.409 32.500 0.000 0.000 0.719 26 K HN 0.022 nan 8.250 nan 0.000 0.440 27 A N 1.866 124.661 122.820 -0.043 0.000 1.873 27 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 27 A C 2.187 179.698 177.584 -0.122 0.000 1.193 27 A CA 2.010 54.009 52.037 -0.064 0.000 0.629 27 A CB -0.816 18.156 19.000 -0.046 0.000 0.826 27 A HN 0.337 nan 8.150 nan 0.000 0.447 28 A N 0.155 122.877 122.820 -0.163 0.000 2.268 28 A HA 0.422 4.742 4.320 -0.000 0.000 0.221 28 A C 1.357 178.618 177.584 -0.538 0.000 1.287 28 A CA 0.501 52.323 52.037 -0.358 0.000 0.902 28 A CB -1.577 17.228 19.000 -0.325 0.000 0.877 28 A HN 1.190 nan 8.150 nan 0.000 0.487 29 G N 0.496 109.135 108.800 -0.269 0.000 2.372 29 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.298 29 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.298 29 G C -0.060 174.761 174.900 -0.132 0.000 0.545 29 G CA 0.050 45.060 45.100 -0.151 0.000 1.919 29 G HN 0.280 nan 8.290 nan 0.000 0.462 30 F N -0.392 119.584 119.950 0.043 0.000 2.403 30 F HA 0.280 4.807 4.527 -0.000 0.000 0.320 30 F C 1.288 177.149 175.800 0.102 0.000 1.176 30 F CA -0.990 57.047 58.000 0.062 0.000 1.206 30 F CB 0.456 39.483 39.000 0.046 0.000 1.235 30 F HN 0.401 nan 8.300 nan 0.000 0.565 31 H N 2.218 121.430 119.070 0.237 0.000 2.972 31 H HA 0.090 4.646 4.556 -0.000 0.000 0.343 31 H C -0.461 174.932 175.328 0.108 0.000 1.054 31 H CA -0.084 56.035 56.048 0.119 0.000 1.412 31 H CB 0.423 30.230 29.762 0.076 0.000 1.385 31 H HN 0.178 nan 8.280 nan 0.000 0.600 32 K N 4.828 124.999 120.400 -0.381 0.000 2.297 32 K HA 0.083 4.403 4.320 -0.000 0.000 0.286 32 K C 0.678 177.030 176.600 -0.414 0.000 1.053 32 K CA -0.241 55.879 56.287 -0.279 0.000 0.940 32 K CB 1.300 33.699 32.500 -0.168 0.000 1.019 32 K HN 0.438 nan 8.250 nan 0.000 0.475 33 V N 1.784 121.585 119.914 -0.188 0.000 3.129 33 V HA -0.022 4.098 4.120 -0.000 0.000 0.259 33 V C 0.822 176.792 176.094 -0.208 0.000 1.116 33 V CA 0.392 62.537 62.300 -0.259 0.000 1.127 33 V CB 0.099 31.820 31.823 -0.170 0.000 0.742 33 V HN 0.343 nan 8.190 nan 0.000 0.474 34 V N 0.401 120.293 119.914 -0.036 0.000 2.487 34 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 34 V C -0.978 175.176 176.094 0.099 0.000 1.028 34 V CA -0.639 61.705 62.300 0.074 0.000 0.860 34 V CB 1.708 33.599 31.823 0.114 0.000 0.991 34 V HN 0.487 nan 8.190 nan 0.000 0.427 35 H N 3.713 122.793 119.070 0.017 0.000 2.587 35 H HA 0.590 5.146 4.556 -0.000 0.000 0.325 35 H C -0.889 174.470 175.328 0.052 0.000 1.012 35 H CA -0.547 55.514 56.048 0.021 0.000 1.213 35 H CB 1.651 31.424 29.762 0.018 0.000 1.431 35 H HN 0.384 nan 8.280 nan 0.000 0.492 36 V N 7.454 127.188 119.914 -0.301 0.000 2.405 36 V HA 0.021 4.141 4.120 -0.000 0.000 0.264 36 V C 1.111 176.873 176.094 -0.552 0.000 1.048 36 V CA -0.081 62.045 62.300 -0.290 0.000 0.966 36 V CB 0.518 32.257 31.823 -0.141 0.000 1.015 36 V HN 0.748 nan 8.190 nan 0.000 0.477 37 V N 4.096 123.786 119.914 -0.373 0.000 2.231 37 V HA -0.001 4.119 4.120 -0.000 0.000 0.240 37 V C 0.844 176.857 176.094 -0.135 0.000 1.039 37 V CA 2.045 64.200 62.300 -0.241 0.000 0.998 37 V CB -0.165 31.611 31.823 -0.079 0.000 0.639 37 V HN 1.141 nan 8.190 nan 0.000 0.451 38 D N -2.724 117.616 120.400 -0.099 0.000 3.009 38 D HA 0.166 4.806 4.640 -0.000 0.000 0.318 38 D C 0.612 176.814 176.300 -0.164 0.000 1.273 38 D CA -0.695 53.242 54.000 -0.104 0.000 1.001 38 D CB 0.543 41.302 40.800 -0.068 0.000 1.411 38 D HN -0.152 nan 8.370 nan 0.000 0.577 39 K N -1.346 118.894 120.400 -0.267 0.000 2.286 39 K HA -0.141 4.179 4.320 -0.000 0.000 0.203 39 K C 0.946 177.220 176.600 -0.543 0.000 1.045 39 K CA 1.327 57.331 56.287 -0.473 0.000 0.935 39 K CB -0.188 31.921 32.500 -0.652 0.000 0.737 39 K HN 0.393 nan 8.250 nan 0.000 0.460 40 H N -1.754 117.277 119.070 -0.065 0.000 3.255 40 H HA 0.271 4.827 4.556 0.000 0.000 0.256 40 H C 0.177 175.523 175.328 0.029 0.000 1.049 40 H CA 0.060 56.093 56.048 -0.025 0.000 1.202 40 H CB 0.905 30.651 29.762 -0.027 0.000 1.497 40 H HN -0.018 nan 8.280 nan 0.000 0.503 41 I N 2.574 123.206 120.570 0.104 0.000 2.465 41 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 41 I C -0.796 175.375 176.117 0.089 0.000 1.014 41 I CA -1.138 60.222 61.300 0.100 0.000 1.093 41 I CB 2.258 40.294 38.000 0.060 0.000 1.267 41 I HN -0.110 nan 8.210 nan 0.000 0.431 42 L N 5.091 126.418 121.223 0.174 0.000 2.327 42 L HA 0.871 5.211 4.340 -0.000 0.000 0.258 42 L C -1.142 175.871 176.870 0.238 0.000 1.024 42 L CA -0.911 54.025 54.840 0.159 0.000 0.825 42 L CB 1.824 43.990 42.059 0.177 0.000 1.386 42 L HN 0.242 nan 8.230 nan 0.000 0.417 43 V N 1.703 121.752 119.914 0.225 0.000 2.443 43 V HA 0.425 4.545 4.120 -0.000 0.000 0.293 43 V C -0.901 175.373 176.094 0.300 0.000 1.021 43 V CA -0.189 62.271 62.300 0.267 0.000 0.848 43 V CB 1.299 33.250 31.823 0.213 0.000 0.998 43 V HN 0.699 nan 8.190 nan 0.000 0.424 44 F N 5.204 125.305 119.950 0.252 0.000 2.410 44 F HA 0.602 5.129 4.527 0.000 0.000 0.348 44 F C 0.451 176.299 175.800 0.081 0.000 1.106 44 F CA 0.449 58.540 58.000 0.151 0.000 1.163 44 F CB 0.490 39.620 39.000 0.217 0.000 1.129 44 F HN 0.766 nan 8.300 nan 0.000 0.516 70 K N 0.181 120.612 120.400 0.053 0.000 2.280 70 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 70 K C -0.563 176.084 176.600 0.078 0.000 1.047 70 K CA 1.030 57.361 56.287 0.074 0.000 0.942 70 K CB -0.288 32.279 32.500 0.111 0.000 0.739 70 K HN 0.662 nan 8.250 nan 0.000 0.457 71 D N 0.794 121.230 120.400 0.059 0.000 2.755 71 D HA -0.177 4.463 4.640 -0.000 0.000 0.227 71 D C -1.236 175.119 176.300 0.091 0.000 1.211 71 D CA 0.382 54.422 54.000 0.066 0.000 0.663 71 D CB -0.709 40.118 40.800 0.045 0.000 0.983 71 D HN 0.130 nan 8.370 nan 0.000 0.407 72 L N 0.848 122.171 121.223 0.166 0.000 2.290 72 L HA 0.240 4.579 4.340 -0.000 0.000 0.284 72 L C 0.903 177.853 176.870 0.133 0.000 1.078 72 L CA -0.379 54.539 54.840 0.131 0.000 0.815 72 L CB 1.170 43.390 42.059 0.267 0.000 1.162 72 L HN 0.103 nan 8.230 nan 0.000 0.435 73 K N 4.239 124.615 120.400 -0.040 0.000 2.240 73 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 73 K C -1.416 175.086 176.600 -0.164 0.000 1.018 73 K CA -0.374 55.914 56.287 0.002 0.000 0.874 73 K CB 0.751 33.241 32.500 -0.017 0.000 1.098 73 K HN 0.255 nan 8.250 nan 0.000 0.458 74 F N 2.754 122.709 119.950 0.009 0.000 2.492 74 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 74 F C -0.194 175.458 175.800 -0.246 0.000 1.079 74 F CA -0.803 57.108 58.000 -0.148 0.000 0.967 74 F CB 2.046 41.029 39.000 -0.028 0.000 1.169 74 F HN 0.102 nan 8.300 nan 0.000 0.472 75 V N 3.450 123.171 119.914 -0.321 0.000 2.555 75 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 75 V C -0.885 174.858 176.094 -0.585 0.000 1.038 75 V CA -0.909 61.228 62.300 -0.271 0.000 0.887 75 V CB 1.740 33.464 31.823 -0.165 0.000 0.991 75 V HN 0.516 nan 8.190 nan 0.000 0.434 76 F N 0.566 120.552 119.950 0.061 0.000 2.613 76 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 76 F C 1.166 176.985 175.800 0.032 0.000 1.075 76 F CA -0.923 57.093 58.000 0.027 0.000 0.945 76 F CB 1.559 40.558 39.000 -0.002 0.000 1.310 76 F HN 0.427 nan 8.300 nan 0.000 0.467 77 D N 0.988 121.524 120.400 0.227 0.000 2.190 77 D HA 0.042 4.681 4.640 -0.000 0.000 0.200 77 D C 0.296 176.694 176.300 0.163 0.000 0.992 77 D CA 1.532 55.613 54.000 0.135 0.000 0.854 77 D CB 0.165 41.022 40.800 0.095 0.000 0.936 77 D HN 0.443 nan 8.370 nan 0.000 0.462 78 A N -0.564 122.274 122.820 0.030 0.000 2.594 78 A HA 0.519 4.839 4.320 -0.000 0.000 0.296 78 A C -1.415 175.877 177.584 -0.487 0.000 1.061 78 A CA -0.617 51.249 52.037 -0.285 0.000 0.689 78 A CB 1.731 20.430 19.000 -0.503 0.000 1.280 78 A HN -0.116 nan 8.150 nan 0.000 0.406 79 V N 1.611 121.175 119.914 -0.584 0.000 2.577 79 V HA 0.618 4.738 4.120 -0.000 0.000 0.303 79 V C -1.429 174.344 176.094 -0.536 0.000 1.042 79 V CA -0.335 61.685 62.300 -0.466 0.000 0.872 79 V CB 1.279 33.008 31.823 -0.158 0.000 0.998 79 V HN 0.684 nan 8.190 nan 0.000 0.423 80 F N 3.222 123.122 119.950 -0.083 0.000 2.444 80 F HA 0.573 5.100 4.527 -0.000 0.000 0.342 80 F C 0.491 176.258 175.800 -0.056 0.000 1.121 80 F CA -1.126 56.830 58.000 -0.073 0.000 0.997 80 F CB 1.261 40.232 39.000 -0.049 0.000 1.130 80 F HN 0.692 nan 8.300 nan 0.000 0.454 81 D N 0.708 121.176 120.400 0.114 0.000 2.478 81 D HA 0.141 4.781 4.640 -0.000 0.000 0.274 81 D C 0.799 177.134 176.300 0.058 0.000 1.234 81 D CA -0.434 53.598 54.000 0.053 0.000 1.069 81 D CB 0.377 41.187 40.800 0.015 0.000 1.113 81 D HN 0.587 nan 8.370 nan 0.000 0.571 82 E N -1.322 118.897 120.200 0.033 0.000 2.267 82 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 82 E C 1.519 178.130 176.600 0.018 0.000 0.998 82 E CA 1.689 58.101 56.400 0.019 0.000 0.830 82 E CB -0.465 29.245 29.700 0.016 0.000 0.751 82 E HN 0.710 nan 8.360 nan 0.000 0.491 83 T N -0.986 113.586 114.554 0.029 0.000 3.081 83 T HA 0.005 4.355 4.350 -0.000 0.000 0.250 83 T C 1.041 175.763 174.700 0.036 0.000 1.100 83 T CA 0.089 62.206 62.100 0.028 0.000 1.038 83 T CB -0.060 68.824 68.868 0.027 0.000 0.962 83 T HN 0.077 nan 8.240 nan 0.000 0.516 84 S N 2.863 118.594 115.700 0.052 0.000 2.593 84 S HA 0.238 4.708 4.470 -0.000 0.000 0.300 84 S C 0.510 175.121 174.600 0.018 0.000 1.267 84 S CA -0.234 57.996 58.200 0.050 0.000 1.065 84 S CB -0.020 63.225 63.200 0.075 0.000 0.807 84 S HN 0.699 nan 8.310 nan 0.000 0.499 85 T N 1.081 115.639 114.554 0.008 0.000 2.902 85 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 85 T C 1.180 175.857 174.700 -0.039 0.000 0.992 85 T CA -0.924 61.178 62.100 0.003 0.000 1.015 85 T CB 0.867 69.744 68.868 0.015 0.000 1.044 85 T HN 0.592 nan 8.240 nan 0.000 0.520 86 Q N 0.843 120.621 119.800 -0.036 0.000 2.135 86 Q HA -0.095 4.244 4.340 -0.000 0.000 0.204 86 Q C 2.538 178.526 176.000 -0.020 0.000 0.981 86 Q CA 1.676 57.437 55.803 -0.070 0.000 0.856 86 Q CB -0.869 27.808 28.738 -0.102 0.000 0.902 86 Q HN 0.762 nan 8.270 nan 0.000 0.425 87 S N 1.152 116.865 115.700 0.021 0.000 2.356 87 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 87 S C 1.868 176.524 174.600 0.094 0.000 1.032 87 S CA 1.249 59.510 58.200 0.102 0.000 1.005 87 S CB -0.110 63.139 63.200 0.081 0.000 0.867 87 S HN 0.421 nan 8.310 nan 0.000 0.449 88 E N 0.393 120.619 120.200 0.044 0.000 2.077 88 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 88 E C 2.107 178.701 176.600 -0.011 0.000 0.989 88 E CA 1.202 57.659 56.400 0.095 0.000 0.800 88 E CB -0.179 29.579 29.700 0.096 0.000 0.746 88 E HN 0.243 nan 8.360 nan 0.000 0.452 89 V N 1.036 120.743 119.914 -0.344 0.000 2.261 89 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 89 V C 2.024 178.018 176.094 -0.166 0.000 1.047 89 V CA 1.866 63.758 62.300 -0.679 0.000 1.015 89 V CB -0.574 30.882 31.823 -0.612 0.000 0.642 89 V HN 0.280 nan 8.190 nan 0.000 0.446 90 F N 1.568 121.409 119.950 -0.182 0.000 2.120 90 F HA -0.251 4.276 4.527 0.000 0.000 0.300 90 F C 2.282 178.017 175.800 -0.107 0.000 1.095 90 F CA 2.310 60.238 58.000 -0.121 0.000 1.249 90 F CB -0.434 38.495 39.000 -0.119 0.000 0.995 90 F HN 0.213 nan 8.300 nan 0.000 0.480 91 E N -1.286 118.711 120.200 -0.340 0.000 2.204 91 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 91 E C 1.480 177.755 176.600 -0.542 0.000 0.989 91 E CA 1.267 57.330 56.400 -0.562 0.000 0.824 91 E CB -0.177 29.270 29.700 -0.422 0.000 0.756 91 E HN 0.542 nan 8.360 nan 0.000 0.477 92 H N -1.569 117.466 119.070 -0.057 0.000 2.542 92 H HA 0.177 4.732 4.556 -0.000 0.000 0.283 92 H C 1.087 176.477 175.328 0.104 0.000 1.059 92 H CA 1.091 57.194 56.048 0.093 0.000 1.162 92 H CB 0.761 30.732 29.762 0.348 0.000 1.539 92 H HN 0.237 nan 8.280 nan 0.000 0.543 93 T N -2.734 111.855 114.554 0.059 0.000 3.364 93 T HA -0.060 4.290 4.350 -0.000 0.000 0.179 93 T C 2.041 176.731 174.700 -0.015 0.000 0.939 93 T CA 0.763 62.903 62.100 0.067 0.000 1.094 93 T CB -0.326 68.606 68.868 0.107 0.000 1.532 93 T HN 0.139 nan 8.240 nan 0.000 0.346 94 T N -0.458 114.086 114.554 -0.017 0.000 3.043 94 T HA 0.229 4.579 4.350 -0.000 0.000 0.263 94 T C 1.890 176.532 174.700 -0.096 0.000 1.094 94 T CA 0.935 63.042 62.100 0.013 0.000 1.127 94 T CB -0.231 68.728 68.868 0.151 0.000 0.905 94 T HN 0.448 nan 8.240 nan 0.000 0.490 95 K N 1.939 122.053 120.400 -0.476 0.000 2.009 95 K HA -0.041 4.279 4.320 -0.000 0.000 0.210 95 K C -0.709 175.740 176.600 -0.251 0.000 1.049 95 K CA 1.429 57.330 56.287 -0.643 0.000 0.929 95 K CB -0.845 30.873 32.500 -1.302 0.000 0.714 95 K HN 0.299 nan 8.250 nan 0.000 0.440 96 P HA -0.129 nan 4.420 nan 0.000 0.217 96 P C 1.297 178.585 177.300 -0.020 0.000 1.150 96 P CA 1.102 64.149 63.100 -0.089 0.000 0.832 96 P CB 0.029 31.680 31.700 -0.082 0.000 0.787 97 I N -1.265 119.298 120.570 -0.012 0.000 2.614 97 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 97 I C 1.664 177.836 176.117 0.091 0.000 1.189 97 I CA 0.613 61.929 61.300 0.027 0.000 1.462 97 I CB -0.167 37.841 38.000 0.014 0.000 1.092 97 I HN -0.129 nan 8.210 nan 0.000 0.442 98 L N 0.763 122.053 121.223 0.113 0.000 2.131 98 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 98 L C 2.460 179.463 176.870 0.222 0.000 1.092 98 L CA 1.637 56.611 54.840 0.222 0.000 0.759 98 L CB -1.019 41.194 42.059 0.257 0.000 0.903 98 L HN 0.214 nan 8.230 nan 0.000 0.435 99 R N -1.451 119.133 120.500 0.140 0.000 2.091 99 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 99 R C 2.299 178.679 176.300 0.133 0.000 1.136 99 R CA 1.602 57.769 56.100 0.110 0.000 0.959 99 R CB -0.513 29.823 30.300 0.061 0.000 0.856 99 R HN 0.276 nan 8.270 nan 0.000 0.437 100 S N 0.654 116.431 115.700 0.129 0.000 2.368 100 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 100 S C 1.535 176.346 174.600 0.352 0.000 1.029 100 S CA 0.991 59.295 58.200 0.173 0.000 0.988 100 S CB -0.320 62.901 63.200 0.035 0.000 0.838 100 S HN 0.230 nan 8.310 nan 0.000 0.462 101 F N 2.344 122.372 119.950 0.130 0.000 2.126 101 F HA -0.035 4.491 4.527 -0.000 0.000 0.299 101 F C 1.615 177.476 175.800 0.101 0.000 1.096 101 F CA 1.083 59.152 58.000 0.115 0.000 1.255 101 F CB -0.554 38.494 39.000 0.080 0.000 0.997 101 F HN 0.101 nan 8.300 nan 0.000 0.479 102 L N -0.392 120.881 121.223 0.084 0.000 2.552 102 L HA -0.078 4.262 4.340 -0.000 0.000 0.227 102 L C 1.363 178.228 176.870 -0.009 0.000 1.146 102 L CA 0.668 55.480 54.840 -0.047 0.000 0.858 102 L CB -0.644 41.426 42.059 0.017 0.000 0.969 102 L HN 0.139 nan 8.230 nan 0.000 0.451 103 N N 0.115 118.869 118.700 0.090 0.000 2.276 103 N HA 0.077 4.817 4.740 -0.000 0.000 0.212 103 N C 1.024 176.525 175.510 -0.015 0.000 1.127 103 N CA 0.519 53.633 53.050 0.107 0.000 0.834 103 N CB 0.500 39.149 38.487 0.271 0.000 1.014 103 N HN 0.379 nan 8.380 nan 0.000 0.491 104 G N 0.813 109.570 108.800 -0.071 0.000 2.136 104 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 104 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 104 G C -0.477 174.319 174.900 -0.174 0.000 0.989 104 G CA -0.114 44.885 45.100 -0.169 0.000 0.682 104 G HN 0.363 nan 8.290 nan 0.000 0.522 105 Y N 0.647 120.991 120.300 0.074 0.000 2.313 105 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 105 Y C 0.912 176.926 175.900 0.189 0.000 1.071 105 Y CA -1.047 57.117 58.100 0.107 0.000 1.169 105 Y CB 0.772 39.288 38.460 0.092 0.000 1.192 105 Y HN 0.071 nan 8.280 nan 0.000 0.487 106 N N 1.823 120.686 118.700 0.272 0.000 2.454 106 N HA 0.150 4.890 4.740 -0.000 0.000 0.254 106 N C -1.058 174.557 175.510 0.175 0.000 1.228 106 N CA 0.154 53.334 53.050 0.216 0.000 0.900 106 N CB 0.391 38.954 38.487 0.126 0.000 1.089 106 N HN 0.524 nan 8.380 nan 0.000 0.449 107 C N 0.238 119.580 119.300 0.070 0.000 2.898 107 C HA 0.709 5.169 4.460 -0.000 0.000 0.304 107 C C -0.115 174.845 174.990 -0.051 0.000 1.237 107 C CA -0.662 58.359 59.018 0.004 0.000 1.529 107 C CB 1.877 29.586 27.740 -0.051 0.000 2.021 107 C HN 0.608 nan 8.230 nan 0.000 0.474 108 T N 1.486 116.028 114.554 -0.019 0.000 2.971 108 T HA 0.591 4.941 4.350 -0.000 0.000 0.304 108 T C -1.099 173.607 174.700 0.011 0.000 1.038 108 T CA -0.329 61.765 62.100 -0.010 0.000 1.007 108 T CB 1.547 70.427 68.868 0.020 0.000 1.055 108 T HN 0.460 nan 8.240 nan 0.000 0.451 109 V N 4.533 124.456 119.914 0.016 0.000 2.487 109 V HA 0.545 4.665 4.120 -0.000 0.000 0.298 109 V C -0.686 175.448 176.094 0.066 0.000 1.028 109 V CA -0.809 61.516 62.300 0.043 0.000 0.860 109 V CB 1.662 33.508 31.823 0.039 0.000 0.991 109 V HN 0.715 nan 8.190 nan 0.000 0.427 110 L N 4.451 125.727 121.223 0.087 0.000 2.316 110 L HA 0.736 5.076 4.340 -0.000 0.000 0.280 110 L C 0.379 177.328 176.870 0.133 0.000 1.006 110 L CA -0.580 54.332 54.840 0.120 0.000 0.836 110 L CB 1.704 43.850 42.059 0.144 0.000 1.221 110 L HN 0.718 nan 8.230 nan 0.000 0.418 111 A N 3.938 126.831 122.820 0.121 0.000 2.310 111 A HA 0.435 4.755 4.320 -0.000 0.000 0.300 111 A C -1.242 176.416 177.584 0.123 0.000 1.269 111 A CA -0.096 52.003 52.037 0.104 0.000 0.909 111 A CB 0.028 19.064 19.000 0.059 0.000 1.144 111 A HN 0.627 nan 8.150 nan 0.000 0.540 112 Y N 2.239 122.539 120.300 0.001 0.000 2.409 112 Y HA 0.621 5.171 4.550 0.000 0.000 0.343 112 Y C 0.379 176.229 175.900 -0.084 0.000 0.973 112 Y CA 0.614 58.690 58.100 -0.039 0.000 1.064 112 Y CB 1.823 40.272 38.460 -0.018 0.000 1.207 112 Y HN 1.251 nan 8.280 nan 0.000 0.452 113 G N 2.081 110.463 108.800 -0.697 0.000 2.369 113 G HA2 0.436 4.396 3.960 -0.000 0.000 0.293 113 G HA3 0.436 4.396 3.960 -0.000 0.000 0.293 113 G C -1.710 172.928 174.900 -0.438 0.000 1.301 113 G CA -0.521 44.259 45.100 -0.532 0.000 0.913 113 G HN 1.001 nan 8.290 nan 0.000 0.540 114 A N -0.360 122.280 122.820 -0.299 0.000 2.366 114 A HA 0.714 5.034 4.320 -0.000 0.000 0.249 114 A C 1.018 178.474 177.584 -0.212 0.000 1.084 114 A CA 0.850 52.748 52.037 -0.232 0.000 0.794 114 A CB -0.085 18.830 19.000 -0.142 0.000 1.034 114 A HN 1.521 nan 8.150 nan 0.000 0.491 115 T N 0.814 115.268 114.554 -0.168 0.000 2.946 115 T HA 0.398 4.748 4.350 -0.000 0.000 0.311 115 T C 1.553 176.148 174.700 -0.175 0.000 1.063 115 T CA 1.483 63.498 62.100 -0.141 0.000 1.139 115 T CB 0.442 69.257 68.868 -0.089 0.000 0.994 115 T HN 2.040 nan 8.240 nan 0.000 0.547 116 G N 1.695 110.398 108.800 -0.161 0.000 2.212 116 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.266 116 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.266 116 G C 1.113 175.853 174.900 -0.267 0.000 0.978 116 G CA 0.409 45.385 45.100 -0.206 0.000 0.632 116 G HN 1.067 nan 8.290 nan 0.000 0.537 117 A N -0.548 122.120 122.820 -0.254 0.000 2.067 117 A HA 0.527 4.847 4.320 -0.000 0.000 0.217 117 A C 2.476 179.975 177.584 -0.142 0.000 1.156 117 A CA 2.346 54.247 52.037 -0.227 0.000 0.683 117 A CB -0.254 18.623 19.000 -0.206 0.000 0.808 117 A HN 2.408 nan 8.150 nan 0.000 0.455 118 G N -1.433 107.305 108.800 -0.104 0.000 2.370 118 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.174 118 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.174 118 G C 0.848 175.750 174.900 0.003 0.000 1.002 118 G CA 0.385 45.461 45.100 -0.040 0.000 0.730 118 G HN 0.361 nan 8.290 nan 0.000 0.497 119 K N 0.179 120.561 120.400 -0.030 0.000 2.009 119 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 119 K C 2.471 179.070 176.600 -0.002 0.000 1.049 119 K CA 1.928 58.204 56.287 -0.018 0.000 0.929 119 K CB -0.319 32.153 32.500 -0.047 0.000 0.714 119 K HN 0.255 nan 8.250 nan 0.000 0.440 120 T N -0.013 114.538 114.554 -0.004 0.000 2.821 120 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 120 T C 1.741 176.440 174.700 -0.001 0.000 1.046 120 T CA 1.578 63.676 62.100 -0.004 0.000 1.139 120 T CB -0.329 68.533 68.868 -0.010 0.000 0.871 120 T HN 0.381 nan 8.240 nan 0.000 0.454 121 H N 0.869 119.902 119.070 -0.060 0.000 2.357 121 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 121 H C 2.232 177.519 175.328 -0.069 0.000 1.082 121 H CA 1.883 57.892 56.048 -0.065 0.000 1.342 121 H CB -0.339 29.385 29.762 -0.063 0.000 1.389 121 H HN 0.158 nan 8.280 nan 0.000 0.511 122 T N 0.638 115.195 114.554 0.005 0.000 2.708 122 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 122 T C 1.871 176.512 174.700 -0.099 0.000 1.037 122 T CA 1.581 63.650 62.100 -0.053 0.000 1.146 122 T CB -0.046 68.822 68.868 0.001 0.000 0.865 122 T HN 0.248 nan 8.240 nan 0.000 0.435 123 M N 0.032 119.588 119.600 -0.073 0.000 2.191 123 M HA 0.262 4.742 4.480 -0.000 0.000 0.262 123 M C 2.223 178.443 176.300 -0.133 0.000 1.083 123 M CA 1.012 56.265 55.300 -0.078 0.000 1.154 123 M CB -1.287 31.297 32.600 -0.027 0.000 1.344 123 M HN 0.190 nan 8.290 nan 0.000 0.431 124 L N -0.279 120.869 121.223 -0.126 0.000 2.168 124 L HA 0.348 4.688 4.340 -0.000 0.000 0.203 124 L C 1.062 177.807 176.870 -0.208 0.000 1.078 124 L CA 1.610 56.358 54.840 -0.154 0.000 0.780 124 L CB -0.536 41.467 42.059 -0.094 0.000 0.939 124 L HN 0.512 nan 8.230 nan 0.000 0.451 125 G N -0.644 108.003 108.800 -0.255 0.000 2.681 125 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 125 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 125 G C -0.336 174.416 174.900 -0.246 0.000 1.353 125 G CA -0.065 44.800 45.100 -0.392 0.000 0.872 125 G HN 0.883 nan 8.290 nan 0.000 0.557 126 S N -1.297 114.270 115.700 -0.222 0.000 2.751 126 S HA 0.851 5.321 4.470 -0.000 0.000 0.310 126 S C 1.601 176.120 174.600 -0.135 0.000 1.128 126 S CA 0.446 58.581 58.200 -0.109 0.000 0.931 126 S CB 1.502 64.694 63.200 -0.014 0.000 1.177 126 S HN 2.396 nan 8.310 nan 0.000 0.530 127 A N 0.592 123.354 122.820 -0.098 0.000 1.948 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 127 A C 1.637 179.154 177.584 -0.112 0.000 1.177 127 A CA 1.935 53.908 52.037 -0.106 0.000 0.636 127 A CB -1.056 17.903 19.000 -0.068 0.000 0.815 127 A HN 0.856 nan 8.150 nan 0.000 0.449 128 D N -0.535 119.816 120.400 -0.082 0.000 2.213 128 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 128 D C 0.173 176.420 176.300 -0.089 0.000 0.961 128 D CA 0.779 54.738 54.000 -0.069 0.000 0.853 128 D CB 0.049 40.830 40.800 -0.031 0.000 0.967 128 D HN 0.619 nan 8.370 nan 0.000 0.496 129 E N 1.031 121.163 120.200 -0.114 0.000 2.873 129 E HA 0.256 4.606 4.350 -0.000 0.000 0.232 129 E C -2.601 173.852 176.600 -0.244 0.000 1.123 129 E CA -1.810 54.503 56.400 -0.146 0.000 0.809 129 E CB 1.979 31.624 29.700 -0.093 0.000 1.366 129 E HN -0.053 nan 8.360 nan 0.000 0.400 130 P HA -0.092 nan 4.420 nan 0.000 0.263 130 P C 0.325 177.475 177.300 -0.249 0.000 1.175 130 P CA 0.418 63.305 63.100 -0.356 0.000 0.761 130 P CB 0.787 32.107 31.700 -0.632 0.000 0.794 131 G N 1.286 109.940 108.800 -0.244 0.000 2.543 131 G HA2 0.201 4.161 3.960 -0.000 0.000 0.267 131 G HA3 0.201 4.161 3.960 -0.000 0.000 0.267 131 G C 1.097 175.900 174.900 -0.161 0.000 1.406 131 G CA -0.575 44.396 45.100 -0.216 0.000 1.048 131 G HN 0.275 nan 8.290 nan 0.000 0.548 132 V N 0.332 120.164 119.914 -0.136 0.000 2.490 132 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 132 V C 2.871 178.886 176.094 -0.132 0.000 1.061 132 V CA 1.877 64.120 62.300 -0.095 0.000 1.064 132 V CB -0.637 31.176 31.823 -0.017 0.000 0.670 132 V HN 0.534 nan 8.190 nan 0.000 0.461 133 M N -1.267 118.225 119.600 -0.180 0.000 2.077 133 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 133 M C 2.313 178.438 176.300 -0.293 0.000 1.070 133 M CA 2.282 57.410 55.300 -0.287 0.000 1.125 133 M CB -0.645 31.615 32.600 -0.567 0.000 1.339 133 M HN 0.440 nan 8.290 nan 0.000 0.409 134 Y N 1.661 121.728 120.300 -0.389 0.000 2.114 134 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 134 Y C 2.036 177.717 175.900 -0.365 0.000 1.143 134 Y CA 1.738 59.630 58.100 -0.347 0.000 1.135 134 Y CB -0.471 37.812 38.460 -0.296 0.000 0.980 134 Y HN 0.045 nan 8.280 nan 0.000 0.499 135 L N -0.551 120.448 121.223 -0.374 0.000 2.081 135 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 135 L C 2.333 178.682 176.870 -0.869 0.000 1.080 135 L CA 1.927 56.284 54.840 -0.806 0.000 0.754 135 L CB -0.962 40.424 42.059 -1.121 0.000 0.893 135 L HN 0.289 nan 8.230 nan 0.000 0.433 136 T N -0.843 113.427 114.554 -0.474 0.000 2.737 136 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 136 T C 2.009 176.639 174.700 -0.118 0.000 1.038 136 T CA 1.093 63.138 62.100 -0.092 0.000 1.144 136 T CB -0.077 68.812 68.868 0.036 0.000 0.866 136 T HN 0.125 nan 8.240 nan 0.000 0.434 137 M N 0.570 120.015 119.600 -0.260 0.000 2.080 137 M HA -0.019 4.461 4.480 -0.000 0.000 0.260 137 M C 2.274 178.224 176.300 -0.582 0.000 1.068 137 M CA 1.308 56.365 55.300 -0.405 0.000 1.109 137 M CB -1.275 31.066 32.600 -0.432 0.000 1.342 137 M HN 0.205 nan 8.290 nan 0.000 0.405 138 L N -0.813 120.074 121.223 -0.561 0.000 2.017 138 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 138 L C 2.563 179.353 176.870 -0.132 0.000 1.073 138 L CA 1.928 56.527 54.840 -0.402 0.000 0.745 138 L CB -1.382 40.401 42.059 -0.459 0.000 0.894 138 L HN 0.338 nan 8.230 nan 0.000 0.432 139 H N -1.205 117.774 119.070 -0.151 0.000 2.352 139 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 139 H C 2.008 177.394 175.328 0.096 0.000 1.097 139 H CA 1.832 57.913 56.048 0.056 0.000 1.311 139 H CB -0.139 29.800 29.762 0.295 0.000 1.377 139 H HN 0.170 nan 8.280 nan 0.000 0.504 140 L N -0.442 120.834 121.223 0.088 0.000 2.012 140 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 140 L C 1.713 178.703 176.870 0.201 0.000 1.073 140 L CA 1.711 56.634 54.840 0.139 0.000 0.748 140 L CB -1.006 41.177 42.059 0.207 0.000 0.891 140 L HN 0.274 nan 8.230 nan 0.000 0.431 141 Y N 0.324 120.612 120.300 -0.020 0.000 2.181 141 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 141 Y C 2.743 178.606 175.900 -0.061 0.000 1.146 141 Y CA 1.409 59.491 58.100 -0.030 0.000 1.164 141 Y CB -1.034 37.408 38.460 -0.028 0.000 0.982 141 Y HN 0.316 nan 8.280 nan 0.000 0.515 142 K N -0.358 120.078 120.400 0.060 0.000 2.032 142 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 142 K C 2.168 178.712 176.600 -0.093 0.000 1.048 142 K CA 1.807 58.071 56.287 -0.038 0.000 0.927 142 K CB -0.304 32.151 32.500 -0.074 0.000 0.712 142 K HN 0.278 nan 8.250 nan 0.000 0.441 143 C N 0.463 119.656 119.300 -0.179 0.000 2.425 143 C HA -0.082 4.378 4.460 -0.000 0.000 0.277 143 C C 2.575 177.540 174.990 -0.042 0.000 1.280 143 C CA 0.649 59.590 59.018 -0.129 0.000 1.744 143 C CB -0.694 26.967 27.740 -0.133 0.000 1.989 143 C HN 0.544 nan 8.230 nan 0.000 0.491 144 M N 0.674 120.269 119.600 -0.008 0.000 2.132 144 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 144 M C 1.800 178.086 176.300 -0.024 0.000 1.065 144 M CA 1.612 56.906 55.300 -0.010 0.000 1.122 144 M CB -0.540 32.059 32.600 -0.002 0.000 1.365 144 M HN 0.289 nan 8.290 nan 0.000 0.411 145 D N 0.576 120.962 120.400 -0.023 0.000 2.123 145 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 145 D C 1.797 178.086 176.300 -0.019 0.000 0.992 145 D CA 1.336 55.322 54.000 -0.023 0.000 0.833 145 D CB -0.289 40.501 40.800 -0.016 0.000 0.954 145 D HN 0.453 nan 8.370 nan 0.000 0.455 146 E N 0.013 120.201 120.200 -0.020 0.000 2.204 146 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 146 E C 1.780 178.372 176.600 -0.012 0.000 0.990 146 E CA 0.538 56.929 56.400 -0.015 0.000 0.821 146 E CB -0.018 29.671 29.700 -0.017 0.000 0.750 146 E HN 0.501 nan 8.360 nan 0.000 0.477 147 I N -1.331 119.230 120.570 -0.016 0.000 3.914 147 I HA 0.156 4.326 4.170 -0.000 0.000 0.333 147 I C 1.433 177.540 176.117 -0.017 0.000 1.449 147 I CA -0.250 61.042 61.300 -0.014 0.000 1.135 147 I CB 0.110 38.102 38.000 -0.014 0.000 1.073 147 I HN -0.115 nan 8.210 nan 0.000 0.401 148 K N 0.964 121.353 120.400 -0.018 0.000 2.442 148 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 148 K C 1.140 177.729 176.600 -0.018 0.000 1.042 148 K CA 1.007 57.281 56.287 -0.021 0.000 0.958 148 K CB -0.131 32.355 32.500 -0.023 0.000 0.766 148 K HN 0.476 nan 8.250 nan 0.000 0.474 149 E N 1.004 121.196 120.200 -0.014 0.000 2.371 149 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 149 E C 1.039 177.632 176.600 -0.012 0.000 1.012 149 E CA 0.677 57.070 56.400 -0.012 0.000 0.860 149 E CB 0.255 29.950 29.700 -0.008 0.000 0.811 149 E HN 0.534 nan 8.360 nan 0.000 0.502 150 E N 0.462 120.654 120.200 -0.013 0.000 2.413 150 E HA 0.051 4.401 4.350 -0.000 0.000 0.203 150 E C 0.081 176.670 176.600 -0.018 0.000 0.957 150 E CA 0.269 56.661 56.400 -0.013 0.000 0.950 150 E CB 0.581 30.275 29.700 -0.010 0.000 0.957 150 E HN 0.050 nan 8.360 nan 0.000 0.497 151 K N 0.413 120.800 120.400 -0.022 0.000 2.562 151 K HA 0.396 4.716 4.320 -0.000 0.000 0.267 151 K C -1.268 175.313 176.600 -0.032 0.000 0.938 151 K CA -0.778 55.492 56.287 -0.028 0.000 0.840 151 K CB 1.614 34.094 32.500 -0.034 0.000 1.390 151 K HN -0.211 nan 8.250 nan 0.000 0.428 152 I N 2.111 122.660 120.570 -0.034 0.000 2.321 152 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 152 I C -0.373 175.719 176.117 -0.042 0.000 0.998 152 I CA -0.778 60.501 61.300 -0.036 0.000 1.227 152 I CB 0.742 38.723 38.000 -0.032 0.000 1.368 152 I HN 0.695 nan 8.210 nan 0.000 0.466 153 C N 4.409 123.682 119.300 -0.045 0.000 2.707 153 C HA 0.836 5.296 4.460 -0.000 0.000 0.313 153 C C 0.121 175.084 174.990 -0.045 0.000 1.209 153 C CA -0.447 58.541 59.018 -0.049 0.000 1.635 153 C CB 1.806 29.516 27.740 -0.050 0.000 2.206 153 C HN 0.909 nan 8.230 nan 0.000 0.485 154 S N 0.489 116.169 115.700 -0.035 0.000 2.550 154 S HA 0.916 5.385 4.470 -0.000 0.000 0.270 154 S C -0.915 173.694 174.600 0.016 0.000 1.145 154 S CA -0.503 57.683 58.200 -0.023 0.000 0.852 154 S CB 1.740 64.927 63.200 -0.022 0.000 1.119 154 S HN 1.087 nan 8.310 nan 0.000 0.465 155 T N -1.590 112.992 114.554 0.047 0.000 2.864 155 T HA 0.951 5.301 4.350 -0.000 0.000 0.299 155 T C -0.519 174.273 174.700 0.154 0.000 1.166 155 T CA -0.521 61.658 62.100 0.131 0.000 1.007 155 T CB 1.264 70.256 68.868 0.207 0.000 1.219 155 T HN 1.975 nan 8.240 nan 0.000 0.506 156 A N 0.437 123.395 122.820 0.230 0.000 2.602 156 A HA 0.933 5.253 4.320 -0.000 0.000 0.290 156 A C -0.666 177.121 177.584 0.339 0.000 1.114 156 A CA -0.372 51.810 52.037 0.243 0.000 0.683 156 A CB 1.464 20.559 19.000 0.158 0.000 1.281 156 A HN 2.160 nan 8.150 nan 0.000 0.416 157 V N -1.112 118.976 119.914 0.289 0.000 3.040 157 V HA 0.990 5.110 4.120 -0.000 0.000 0.312 157 V C -0.287 175.971 176.094 0.273 0.000 1.115 157 V CA 0.069 62.447 62.300 0.131 0.000 0.998 157 V CB 1.511 33.309 31.823 -0.041 0.000 1.042 157 V HN 1.925 nan 8.190 nan 0.000 0.433 158 S N 2.075 117.876 115.700 0.168 0.000 2.667 158 S HA 0.752 5.222 4.470 -0.000 0.000 0.292 158 S C -1.274 173.435 174.600 0.181 0.000 1.126 158 S CA -0.674 57.681 58.200 0.258 0.000 0.881 158 S CB 1.999 65.405 63.200 0.345 0.000 1.132 158 S HN 1.267 nan 8.310 nan 0.000 0.492 159 Y N 1.323 121.692 120.300 0.115 0.000 2.315 159 Y HA 0.515 5.064 4.550 -0.000 0.000 0.324 159 Y C -1.538 174.420 175.900 0.095 0.000 1.062 159 Y CA -1.293 56.892 58.100 0.142 0.000 1.159 159 Y CB 1.159 39.720 38.460 0.168 0.000 1.145 159 Y HN 0.924 nan 8.280 nan 0.000 0.442 160 L N 2.595 123.973 121.223 0.258 0.000 2.327 160 L HA 0.716 5.056 4.340 -0.000 0.000 0.258 160 L C -1.224 175.669 176.870 0.038 0.000 1.024 160 L CA -1.021 53.870 54.840 0.085 0.000 0.825 160 L CB 2.081 44.207 42.059 0.110 0.000 1.386 160 L HN 0.588 nan 8.230 nan 0.000 0.417 161 E N 0.664 120.871 120.200 0.011 0.000 2.207 161 E HA 0.683 5.033 4.350 -0.000 0.000 0.270 161 E C -1.673 174.987 176.600 0.100 0.000 0.927 161 E CA -1.001 55.425 56.400 0.044 0.000 0.799 161 E CB 2.255 31.951 29.700 -0.006 0.000 1.172 161 E HN 0.603 nan 8.360 nan 0.000 0.404 162 V N 4.791 124.799 119.914 0.156 0.000 2.334 162 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 162 V C -1.134 175.124 176.094 0.273 0.000 1.016 162 V CA -0.682 61.722 62.300 0.172 0.000 0.832 162 V CB 0.339 32.225 31.823 0.106 0.000 0.999 162 V HN 0.607 nan 8.190 nan 0.000 0.439 163 Y N 5.085 125.430 120.300 0.076 0.000 2.346 163 Y HA 0.519 5.069 4.550 -0.000 0.000 0.332 163 Y C 0.481 176.407 175.900 0.044 0.000 0.985 163 Y CA -0.706 57.426 58.100 0.053 0.000 1.112 163 Y CB 1.241 39.706 38.460 0.008 0.000 1.170 163 Y HN 0.720 nan 8.280 nan 0.000 0.447 164 N N 4.220 122.650 118.700 -0.450 0.000 2.756 164 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 164 N C -0.253 175.188 175.510 -0.114 0.000 1.062 164 N CA 1.518 54.350 53.050 -0.364 0.000 0.696 164 N CB -0.744 37.446 38.487 -0.495 0.000 0.946 164 N HN 0.863 nan 8.380 nan 0.000 0.548 165 E N -2.294 117.877 120.200 -0.048 0.000 3.253 165 E HA -0.290 4.060 4.350 -0.000 0.000 0.284 165 E C -0.558 176.056 176.600 0.022 0.000 0.958 165 E CA 1.260 57.658 56.400 -0.004 0.000 0.917 165 E CB -1.440 28.254 29.700 -0.010 0.000 1.466 165 E HN 0.813 nan 8.360 nan 0.000 0.455 166 Q N -0.158 119.668 119.800 0.044 0.000 2.290 166 Q HA 0.561 4.901 4.340 -0.000 0.000 0.259 166 Q C 0.313 176.365 176.000 0.086 0.000 0.941 166 Q CA -0.489 55.355 55.803 0.069 0.000 0.912 166 Q CB 1.343 30.136 28.738 0.091 0.000 1.244 166 Q HN 0.142 nan 8.270 nan 0.000 0.441 167 I N 3.302 123.913 120.570 0.068 0.000 2.312 167 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 167 I C 0.080 176.232 176.117 0.059 0.000 1.031 167 I CA -0.085 61.255 61.300 0.067 0.000 1.293 167 I CB 0.478 38.514 38.000 0.060 0.000 1.403 167 I HN 0.325 nan 8.210 nan 0.000 0.484 168 R N 4.052 124.585 120.500 0.054 0.000 2.494 168 R HA 0.233 4.573 4.340 -0.000 0.000 0.305 168 R C -0.787 175.527 176.300 0.023 0.000 0.959 168 R CA -1.016 55.103 56.100 0.032 0.000 0.864 168 R CB 1.760 32.071 30.300 0.018 0.000 1.159 168 R HN 0.480 nan 8.270 nan 0.000 0.446 169 D N 3.407 123.824 120.400 0.029 0.000 2.434 169 D HA -0.047 4.593 4.640 -0.000 0.000 0.252 169 D C 0.833 177.132 176.300 -0.001 0.000 1.185 169 D CA 0.339 54.362 54.000 0.038 0.000 0.886 169 D CB 0.942 41.774 40.800 0.055 0.000 1.148 169 D HN 0.489 nan 8.370 nan 0.000 0.483 170 L N 3.654 124.856 121.223 -0.034 0.000 2.554 170 L HA 0.003 4.343 4.340 -0.000 0.000 0.226 170 L C 1.663 178.486 176.870 -0.077 0.000 1.137 170 L CA 0.303 55.070 54.840 -0.122 0.000 0.863 170 L CB 0.124 41.974 42.059 -0.348 0.000 0.985 170 L HN 0.452 nan 8.230 nan 0.000 0.451 171 L N -1.737 119.478 121.223 -0.013 0.000 2.817 171 L HA 0.277 4.617 4.340 -0.000 0.000 0.248 171 L C -0.155 176.746 176.870 0.051 0.000 1.133 171 L CA 0.003 54.832 54.840 -0.018 0.000 0.935 171 L CB 1.424 43.393 42.059 -0.150 0.000 1.266 171 L HN -0.119 nan 8.230 nan 0.000 0.535 172 V N 0.124 120.074 119.914 0.059 0.000 2.891 172 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 172 V C -1.133 174.979 176.094 0.030 0.000 1.171 172 V CA -0.772 61.566 62.300 0.062 0.000 0.943 172 V CB 2.667 34.547 31.823 0.096 0.000 1.037 172 V HN 0.153 nan 8.190 nan 0.000 0.427 173 N N 3.592 122.303 118.700 0.018 0.000 2.421 173 N HA 0.376 5.116 4.740 -0.000 0.000 0.260 173 N C -0.401 175.113 175.510 0.007 0.000 1.173 173 N CA 0.463 53.517 53.050 0.006 0.000 0.960 173 N CB 0.506 38.994 38.487 0.002 0.000 1.273 173 N HN 0.818 nan 8.380 nan 0.000 0.497 174 S N 1.111 116.815 115.700 0.006 0.000 2.627 174 S HA 0.799 5.269 4.470 -0.000 0.000 0.283 174 S C 0.351 174.954 174.600 0.005 0.000 1.127 174 S CA -0.851 57.352 58.200 0.004 0.000 0.863 174 S CB 1.079 64.280 63.200 0.001 0.000 1.121 174 S HN 0.443 nan 8.310 nan 0.000 0.479 175 G N 0.681 109.483 108.800 0.004 0.000 2.634 175 G HA2 0.539 4.499 3.960 -0.000 0.000 0.255 175 G HA3 0.539 4.499 3.960 -0.000 0.000 0.255 175 G C -2.804 172.106 174.900 0.016 0.000 1.205 175 G CA -1.451 43.655 45.100 0.011 0.000 0.884 175 G HN 0.587 nan 8.290 nan 0.000 0.549 176 P HA 0.127 nan 4.420 nan 0.000 0.267 176 P C -0.295 177.023 177.300 0.030 0.000 1.201 176 P CA 0.266 63.387 63.100 0.034 0.000 0.775 176 P CB 0.505 32.230 31.700 0.041 0.000 0.854 177 L N 0.845 122.090 121.223 0.036 0.000 2.319 177 L HA 0.803 5.143 4.340 -0.000 0.000 0.267 177 L C 0.248 177.152 176.870 0.057 0.000 1.011 177 L CA -1.139 53.725 54.840 0.039 0.000 0.818 177 L CB 1.884 43.964 42.059 0.034 0.000 1.316 177 L HN 0.320 nan 8.230 nan 0.000 0.432 178 A N 0.974 123.841 122.820 0.078 0.000 2.354 178 A HA 0.787 5.107 4.320 -0.000 0.000 0.321 178 A C -0.834 176.799 177.584 0.082 0.000 1.125 178 A CA -0.547 51.535 52.037 0.076 0.000 0.799 178 A CB 1.704 20.753 19.000 0.081 0.000 1.293 178 A HN 0.358 nan 8.150 nan 0.000 0.452 179 V N 2.964 122.913 119.914 0.059 0.000 2.383 179 V HA 0.449 4.569 4.120 -0.000 0.000 0.275 179 V C 0.104 176.219 176.094 0.035 0.000 1.036 179 V CA -0.570 61.759 62.300 0.049 0.000 0.889 179 V CB 0.615 32.461 31.823 0.038 0.000 0.985 179 V HN 0.886 nan 8.190 nan 0.000 0.459 180 R N 3.045 123.563 120.500 0.031 0.000 2.943 180 R HA 0.727 5.067 4.340 -0.000 0.000 0.246 180 R C -0.695 175.605 176.300 -0.000 0.000 1.201 180 R CA -0.877 55.225 56.100 0.004 0.000 1.056 180 R CB 1.784 32.072 30.300 -0.019 0.000 1.243 180 R HN 0.699 nan 8.270 nan 0.000 0.498 181 E N 0.760 120.952 120.200 -0.013 0.000 2.275 181 E HA 0.159 4.509 4.350 -0.000 0.000 0.270 181 E C -0.984 175.606 176.600 -0.017 0.000 0.882 181 E CA -0.643 55.749 56.400 -0.013 0.000 0.758 181 E CB 2.102 31.792 29.700 -0.016 0.000 1.195 181 E HN 0.530 nan 8.360 nan 0.000 0.419 182 D N 0.434 120.826 120.400 -0.013 0.000 2.414 182 D HA -0.006 4.633 4.640 -0.000 0.000 0.259 182 D C 1.238 177.529 176.300 -0.016 0.000 1.269 182 D CA -0.146 53.845 54.000 -0.016 0.000 1.028 182 D CB 0.241 41.034 40.800 -0.012 0.000 1.093 182 D HN 0.385 nan 8.370 nan 0.000 0.545 183 T N -2.664 111.880 114.554 -0.016 0.000 2.777 183 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 183 T C 1.345 176.037 174.700 -0.013 0.000 1.040 183 T CA 1.129 63.220 62.100 -0.015 0.000 1.141 183 T CB -0.599 68.260 68.868 -0.015 0.000 0.868 183 T HN 0.440 nan 8.240 nan 0.000 0.444 184 Q N 1.175 120.968 119.800 -0.013 0.000 2.291 184 Q HA 0.373 4.713 4.340 -0.000 0.000 0.211 184 Q C 0.169 176.161 176.000 -0.012 0.000 0.925 184 Q CA -0.084 55.712 55.803 -0.012 0.000 0.949 184 Q CB -0.347 28.383 28.738 -0.012 0.000 1.015 184 Q HN 0.515 nan 8.270 nan 0.000 0.477 185 K N -0.982 119.410 120.400 -0.014 0.000 3.088 185 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 185 K C 0.247 176.836 176.600 -0.019 0.000 1.111 185 K CA 0.588 56.864 56.287 -0.019 0.000 0.803 185 K CB -1.908 30.579 32.500 -0.022 0.000 1.226 185 K HN 0.503 nan 8.250 nan 0.000 0.485 186 G N 0.332 109.127 108.800 -0.007 0.000 2.380 186 G HA2 0.392 4.352 3.960 -0.000 0.000 0.262 186 G HA3 0.392 4.352 3.960 -0.000 0.000 0.262 186 G C -0.076 174.827 174.900 0.006 0.000 1.243 186 G CA -0.559 44.544 45.100 0.007 0.000 0.865 186 G HN 0.064 nan 8.290 nan 0.000 0.513 187 V N 2.879 122.799 119.914 0.011 0.000 2.488 187 V HA 0.272 4.392 4.120 -0.000 0.000 0.277 187 V C 0.260 176.380 176.094 0.045 0.000 1.046 187 V CA -0.205 62.103 62.300 0.014 0.000 0.986 187 V CB 1.253 33.075 31.823 -0.001 0.000 0.989 187 V HN 0.491 nan 8.190 nan 0.000 0.475 188 V N 5.621 125.558 119.914 0.039 0.000 2.680 188 V HA 0.462 4.582 4.120 -0.000 0.000 0.309 188 V C -0.246 175.889 176.094 0.068 0.000 1.052 188 V CA -0.753 61.578 62.300 0.051 0.000 0.908 188 V CB 2.163 34.006 31.823 0.034 0.000 1.001 188 V HN 0.511 nan 8.190 nan 0.000 0.431 189 V N 3.180 123.142 119.914 0.080 0.000 2.294 189 V HA 0.242 4.362 4.120 -0.000 0.000 0.272 189 V C 0.011 176.167 176.094 0.103 0.000 1.027 189 V CA -0.582 61.772 62.300 0.090 0.000 0.823 189 V CB 0.444 32.319 31.823 0.087 0.000 1.030 189 V HN 0.917 nan 8.190 nan 0.000 0.457 190 H N 3.919 122.996 119.070 0.012 0.000 3.107 190 H HA 0.388 4.944 4.556 0.000 0.000 0.301 190 H C 1.232 176.566 175.328 0.011 0.000 0.981 190 H CA 1.283 57.334 56.048 0.005 0.000 1.443 190 H CB 0.477 30.241 29.762 0.004 0.000 1.479 190 H HN 0.904 nan 8.280 nan 0.000 0.564 191 G N 3.494 112.123 108.800 -0.286 0.000 2.195 191 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.246 191 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.246 191 G C 0.022 174.872 174.900 -0.083 0.000 0.984 191 G CA 0.056 45.009 45.100 -0.246 0.000 0.633 191 G HN 0.766 nan 8.290 nan 0.000 0.525 192 L N 3.231 124.440 121.223 -0.024 0.000 2.410 192 L HA 0.614 4.954 4.340 -0.000 0.000 0.273 192 L C 1.247 178.137 176.870 0.032 0.000 1.152 192 L CA 0.608 55.468 54.840 0.034 0.000 0.855 192 L CB 0.618 42.719 42.059 0.069 0.000 1.129 192 L HN 0.465 nan 8.230 nan 0.000 0.463 193 T N 3.872 118.481 114.554 0.092 0.000 2.904 193 T HA 0.498 4.848 4.350 -0.000 0.000 0.290 193 T C 0.023 174.790 174.700 0.112 0.000 1.018 193 T CA -0.854 61.288 62.100 0.069 0.000 1.075 193 T CB 0.754 69.697 68.868 0.125 0.000 0.986 193 T HN 0.497 nan 8.240 nan 0.000 0.523 194 L N 2.048 123.201 121.223 -0.117 0.000 2.342 194 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 194 L C -0.636 176.068 176.870 -0.276 0.000 1.008 194 L CA -1.032 53.789 54.840 -0.031 0.000 0.818 194 L CB 1.919 43.918 42.059 -0.100 0.000 1.296 194 L HN 0.845 nan 8.230 nan 0.000 0.427 195 H N 0.450 119.580 119.070 0.100 0.000 2.980 195 H HA 0.409 4.965 4.556 -0.000 0.000 0.367 195 H C -1.101 174.307 175.328 0.133 0.000 1.206 195 H CA -0.699 55.418 56.048 0.114 0.000 1.126 195 H CB 1.754 31.600 29.762 0.141 0.000 1.838 195 H HN 0.347 nan 8.280 nan 0.000 0.552 196 Q N 1.879 121.816 119.800 0.228 0.000 3.075 196 Q HA 0.248 4.588 4.340 -0.000 0.000 0.318 196 Q C -2.578 173.544 176.000 0.202 0.000 0.907 196 Q CA -1.817 54.099 55.803 0.189 0.000 0.882 196 Q CB 1.462 30.261 28.738 0.101 0.000 1.386 196 Q HN 0.410 nan 8.270 nan 0.000 0.408 197 P HA 0.026 nan 4.420 nan 0.000 0.271 197 P C -0.255 177.218 177.300 0.288 0.000 1.233 197 P CA 0.027 63.267 63.100 0.233 0.000 0.764 197 P CB 1.149 32.983 31.700 0.222 0.000 0.825 198 K N 1.150 121.671 120.400 0.202 0.000 2.099 198 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 198 K C 1.122 177.876 176.600 0.255 0.000 1.047 198 K CA 0.392 56.783 56.287 0.172 0.000 0.963 198 K CB -0.307 32.224 32.500 0.053 0.000 0.759 198 K HN 0.506 nan 8.250 nan 0.000 0.451 199 S N 0.096 115.902 115.700 0.176 0.000 2.687 199 S HA 0.177 4.647 4.470 -0.000 0.000 0.283 199 S C 1.161 175.839 174.600 0.131 0.000 1.170 199 S CA -0.474 57.809 58.200 0.138 0.000 1.008 199 S CB 1.736 64.991 63.200 0.091 0.000 1.026 199 S HN 0.150 nan 8.310 nan 0.000 0.541 200 S N 0.823 116.587 115.700 0.107 0.000 2.381 200 S HA -0.269 4.201 4.470 -0.000 0.000 0.230 200 S C 1.549 176.266 174.600 0.196 0.000 1.052 200 S CA 2.231 60.524 58.200 0.154 0.000 1.068 200 S CB -0.873 62.435 63.200 0.181 0.000 0.918 200 S HN 0.818 nan 8.310 nan 0.000 0.448 201 E N 0.456 120.730 120.200 0.123 0.000 2.072 201 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 201 E C 2.279 178.946 176.600 0.112 0.000 0.985 201 E CA 1.370 57.824 56.400 0.091 0.000 0.801 201 E CB -0.143 29.585 29.700 0.046 0.000 0.750 201 E HN 0.670 nan 8.360 nan 0.000 0.452 202 E N 0.417 120.686 120.200 0.115 0.000 2.077 202 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 202 E C 2.093 178.788 176.600 0.158 0.000 0.989 202 E CA 0.841 57.328 56.400 0.145 0.000 0.800 202 E CB -0.103 29.679 29.700 0.136 0.000 0.746 202 E HN 0.283 nan 8.360 nan 0.000 0.452 203 I N 1.025 121.676 120.570 0.135 0.000 2.142 203 I HA -0.313 3.857 4.170 -0.000 0.000 0.240 203 I C 2.390 178.550 176.117 0.072 0.000 1.078 203 I CA 1.128 62.483 61.300 0.091 0.000 1.343 203 I CB -0.275 37.747 38.000 0.036 0.000 1.046 203 I HN 0.100 nan 8.210 nan 0.000 0.405 204 L N -0.220 121.071 121.223 0.113 0.000 2.042 204 L HA -0.297 4.043 4.340 -0.000 0.000 0.210 204 L C 2.745 179.633 176.870 0.029 0.000 1.076 204 L CA 1.764 56.611 54.840 0.012 0.000 0.749 204 L CB -0.909 41.121 42.059 -0.047 0.000 0.893 204 L HN 0.353 nan 8.230 nan 0.000 0.432 205 H N 0.088 119.154 119.070 -0.005 0.000 2.326 205 H HA -0.200 4.356 4.556 -0.000 0.000 0.301 205 H C 2.118 177.452 175.328 0.009 0.000 1.081 205 H CA 1.835 57.883 56.048 0.000 0.000 1.334 205 H CB -0.072 29.700 29.762 0.016 0.000 1.385 205 H HN 0.209 nan 8.280 nan 0.000 0.504 206 L N -0.241 120.994 121.223 0.020 0.000 2.042 206 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 206 L C 1.989 178.843 176.870 -0.026 0.000 1.076 206 L CA 1.513 56.339 54.840 -0.024 0.000 0.749 206 L CB -0.264 41.827 42.059 0.053 0.000 0.893 206 L HN 0.351 nan 8.230 nan 0.000 0.432 207 L N -0.476 120.709 121.223 -0.064 0.000 2.109 207 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 207 L C 2.227 179.111 176.870 0.023 0.000 1.086 207 L CA 1.296 56.099 54.840 -0.061 0.000 0.760 207 L CB -0.683 41.223 42.059 -0.254 0.000 0.910 207 L HN 0.361 nan 8.230 nan 0.000 0.437 208 D N 0.243 120.604 120.400 -0.066 0.000 2.097 208 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 208 D C 1.928 178.166 176.300 -0.103 0.000 0.989 208 D CA 1.247 55.198 54.000 -0.083 0.000 0.827 208 D CB 0.066 40.806 40.800 -0.099 0.000 0.966 208 D HN 0.096 nan 8.370 nan 0.000 0.456 209 N N -0.239 118.355 118.700 -0.176 0.000 2.120 209 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 209 N C 1.857 177.303 175.510 -0.106 0.000 1.024 209 N CA 1.387 54.333 53.050 -0.173 0.000 0.852 209 N CB -0.811 37.532 38.487 -0.240 0.000 1.003 209 N HN 0.348 nan 8.380 nan 0.000 0.424 210 G N 0.933 109.710 108.800 -0.040 0.000 2.402 210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 210 G C 1.381 176.122 174.900 -0.264 0.000 1.162 210 G CA 0.620 45.634 45.100 -0.143 0.000 0.777 210 G HN 0.408 nan 8.290 nan 0.000 0.539 211 N N 0.786 119.425 118.700 -0.101 0.000 2.142 211 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 211 N C 2.000 177.445 175.510 -0.110 0.000 1.023 211 N CA 1.042 54.033 53.050 -0.099 0.000 0.852 211 N CB -0.227 38.249 38.487 -0.018 0.000 0.998 211 N HN 0.239 nan 8.380 nan 0.000 0.424 212 K N 0.108 120.451 120.400 -0.095 0.000 2.280 212 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 212 K C 0.757 177.299 176.600 -0.097 0.000 1.047 212 K CA 0.749 56.985 56.287 -0.085 0.000 0.942 212 K CB 0.008 32.464 32.500 -0.074 0.000 0.739 212 K HN 0.241 nan 8.250 nan 0.000 0.457 213 N N 0.846 119.472 118.700 -0.122 0.000 2.336 213 N HA 0.019 4.759 4.740 -0.000 0.000 0.189 213 N C -0.153 175.270 175.510 -0.145 0.000 1.113 213 N CA 0.173 53.150 53.050 -0.122 0.000 0.858 213 N CB 0.313 38.730 38.487 -0.117 0.000 0.970 213 N HN 0.081 nan 8.380 nan 0.000 0.471 214 R N 0.588 120.991 120.500 -0.162 0.000 2.679 214 R HA 0.096 4.436 4.340 -0.000 0.000 0.268 214 R C 0.148 176.339 176.300 -0.182 0.000 1.044 214 R CA 0.354 56.355 56.100 -0.166 0.000 1.105 214 R CB 0.223 30.433 30.300 -0.149 0.000 0.989 214 R HN -0.030 nan 8.270 nan 0.000 0.447 215 T N 3.991 118.390 114.554 -0.260 0.000 2.871 215 T HA -0.034 4.316 4.350 -0.000 0.000 0.296 215 T C 0.316 174.847 174.700 -0.281 0.000 0.998 215 T CA 0.130 62.002 62.100 -0.380 0.000 1.162 215 T CB 0.284 68.633 68.868 -0.864 0.000 0.947 215 T HN 0.390 nan 8.240 nan 0.000 0.536 216 Q N 1.781 121.468 119.800 -0.189 0.000 2.417 216 Q HA 0.127 4.467 4.340 -0.000 0.000 0.241 216 Q C 0.663 176.639 176.000 -0.040 0.000 1.008 216 Q CA -0.667 55.082 55.803 -0.091 0.000 0.901 216 Q CB 0.485 29.191 28.738 -0.054 0.000 1.259 216 Q HN 0.596 nan 8.270 nan 0.000 0.489 224 T N 1.444 116.001 114.554 0.005 0.000 2.837 224 T HA 0.542 4.892 4.350 -0.000 0.000 0.285 224 T C 0.585 175.227 174.700 -0.096 0.000 0.984 224 T CA 0.423 62.493 62.100 -0.050 0.000 1.049 224 T CB 1.283 70.110 68.868 -0.069 0.000 0.947 224 T HN 1.285 nan 8.240 nan 0.000 0.472 225 S N 2.160 117.774 115.700 -0.143 0.000 2.573 225 S HA -0.054 4.416 4.470 -0.000 0.000 0.297 225 S C 1.581 176.064 174.600 -0.195 0.000 1.280 225 S CA -0.171 57.898 58.200 -0.218 0.000 1.061 225 S CB 0.172 63.277 63.200 -0.158 0.000 0.812 225 S HN 0.715 nan 8.310 nan 0.000 0.500 226 S N 3.397 118.936 115.700 -0.267 0.000 2.507 226 S HA 0.065 4.535 4.470 -0.000 0.000 0.235 226 S C 1.478 175.979 174.600 -0.166 0.000 0.988 226 S CA 0.710 58.789 58.200 -0.201 0.000 0.944 226 S CB -0.160 62.914 63.200 -0.209 0.000 0.762 226 S HN 0.724 nan 8.310 nan 0.000 0.526 227 R N 0.398 120.843 120.500 -0.091 0.000 2.432 227 R HA 0.260 4.600 4.340 -0.000 0.000 0.260 227 R C 0.251 176.539 176.300 -0.020 0.000 0.935 227 R CA -0.048 56.002 56.100 -0.084 0.000 1.080 227 R CB 0.603 30.889 30.300 -0.024 0.000 1.155 227 R HN 0.061 nan 8.270 nan 0.000 0.531 228 S N 1.345 117.044 115.700 -0.002 0.000 2.448 228 S HA 0.085 4.555 4.470 -0.000 0.000 0.279 228 S C -0.402 174.135 174.600 -0.105 0.000 1.195 228 S CA -0.590 57.621 58.200 0.019 0.000 1.051 228 S CB 0.149 63.329 63.200 -0.033 0.000 0.948 228 S HN 0.266 nan 8.310 nan 0.000 0.493 229 H N 3.240 122.344 119.070 0.058 0.000 2.620 229 H HA 0.443 4.999 4.556 0.000 0.000 0.313 229 H C 0.255 175.613 175.328 0.050 0.000 1.075 229 H CA -0.123 55.953 56.048 0.047 0.000 1.397 229 H CB 1.132 30.927 29.762 0.056 0.000 1.446 229 H HN 0.705 nan 8.280 nan 0.000 0.493 230 A N 3.888 126.810 122.820 0.169 0.000 2.303 230 A HA 0.476 4.796 4.320 -0.000 0.000 0.320 230 A C -0.349 177.398 177.584 0.272 0.000 1.192 230 A CA -0.663 51.470 52.037 0.161 0.000 0.821 230 A CB 0.866 19.925 19.000 0.098 0.000 1.188 230 A HN 0.465 nan 8.150 nan 0.000 0.492 231 V N 3.484 123.583 119.914 0.308 0.000 2.325 231 V HA 0.282 4.401 4.120 -0.000 0.000 0.280 231 V C -0.904 175.422 176.094 0.386 0.000 1.016 231 V CA -0.253 62.213 62.300 0.277 0.000 0.818 231 V CB 0.545 32.465 31.823 0.161 0.000 1.019 231 V HN 0.776 nan 8.190 nan 0.000 0.434 232 F N 4.807 124.827 119.950 0.118 0.000 2.411 232 F HA 0.599 5.126 4.527 0.000 0.000 0.355 232 F C 0.234 175.956 175.800 -0.129 0.000 1.117 232 F CA -0.023 57.893 58.000 -0.139 0.000 1.139 232 F CB 0.927 39.641 39.000 -0.477 0.000 1.120 232 F HN 0.487 nan 8.300 nan 0.000 0.493 233 Q N 6.326 125.676 119.800 -0.751 0.000 2.377 233 Q HA 0.628 4.968 4.340 -0.000 0.000 0.271 233 Q C -1.244 174.134 176.000 -1.037 0.000 1.077 233 Q CA -0.933 54.412 55.803 -0.763 0.000 0.820 233 Q CB 3.141 31.558 28.738 -0.535 0.000 1.347 233 Q HN 0.631 nan 8.270 nan 0.000 0.444 234 I N 1.964 122.010 120.570 -0.874 0.000 2.436 234 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 234 I C -1.276 174.601 176.117 -0.401 0.000 1.010 234 I CA -0.912 60.073 61.300 -0.524 0.000 1.098 234 I CB 1.032 38.871 38.000 -0.267 0.000 1.266 234 I HN 0.529 nan 8.210 nan 0.000 0.434 235 Y N 6.184 126.557 120.300 0.121 0.000 2.335 235 Y HA 0.564 5.114 4.550 -0.000 0.000 0.338 235 Y C -0.423 175.566 175.900 0.147 0.000 0.977 235 Y CA -0.936 57.256 58.100 0.154 0.000 1.114 235 Y CB 1.581 40.080 38.460 0.065 0.000 1.182 235 Y HN 0.362 nan 8.280 nan 0.000 0.463 236 L N 4.974 126.317 121.223 0.200 0.000 2.319 236 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 236 L C -0.620 176.215 176.870 -0.058 0.000 1.005 236 L CA -0.875 53.942 54.840 -0.038 0.000 0.828 236 L CB 1.134 42.890 42.059 -0.504 0.000 1.227 236 L HN 0.679 nan 8.230 nan 0.000 0.415 237 R N 4.279 124.762 120.500 -0.029 0.000 2.255 237 R HA 0.536 4.876 4.340 -0.000 0.000 0.326 237 R C -1.211 175.047 176.300 -0.069 0.000 0.986 237 R CA -0.435 55.639 56.100 -0.044 0.000 0.847 237 R CB 0.813 31.101 30.300 -0.019 0.000 1.111 237 R HN 0.836 nan 8.270 nan 0.000 0.452 238 Q N 3.169 122.917 119.800 -0.086 0.000 2.347 238 Q HA 0.345 4.685 4.340 -0.000 0.000 0.271 238 Q C -1.543 174.417 176.000 -0.065 0.000 1.064 238 Q CA -1.041 54.712 55.803 -0.083 0.000 0.800 238 Q CB 2.412 31.082 28.738 -0.113 0.000 1.304 238 Q HN 0.659 nan 8.270 nan 0.000 0.438 239 Q N 0.217 119.986 119.800 -0.052 0.000 2.456 239 Q HA 0.493 4.833 4.340 -0.000 0.000 0.284 239 Q C -1.347 174.631 176.000 -0.037 0.000 1.061 239 Q CA -1.081 54.696 55.803 -0.043 0.000 0.799 239 Q CB 1.501 30.217 28.738 -0.037 0.000 1.445 239 Q HN 0.488 nan 8.270 nan 0.000 0.411 240 D N 1.313 121.694 120.400 -0.031 0.000 2.400 240 D HA 0.010 4.650 4.640 -0.000 0.000 0.238 240 D C 0.763 177.049 176.300 -0.023 0.000 1.157 240 D CA -0.161 53.824 54.000 -0.025 0.000 0.889 240 D CB 0.873 41.660 40.800 -0.022 0.000 1.199 240 D HN 0.451 nan 8.370 nan 0.000 0.436 241 K N 0.495 120.883 120.400 -0.020 0.000 2.089 241 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 241 K C 1.723 178.313 176.600 -0.017 0.000 1.048 241 K CA 1.504 57.781 56.287 -0.018 0.000 0.926 241 K CB -0.620 31.871 32.500 -0.015 0.000 0.714 241 K HN 0.648 nan 8.250 nan 0.000 0.448 242 T N -2.207 112.337 114.554 -0.016 0.000 3.086 242 T HA 0.377 4.727 4.350 -0.000 0.000 0.250 242 T C 0.752 175.443 174.700 -0.015 0.000 1.074 242 T CA 0.022 62.114 62.100 -0.014 0.000 0.988 242 T CB 0.181 69.041 68.868 -0.012 0.000 0.988 242 T HN 0.112 nan 8.240 nan 0.000 0.530 243 A N 2.223 125.033 122.820 -0.018 0.000 2.366 243 A HA 0.600 4.920 4.320 -0.000 0.000 0.249 243 A C 0.835 178.409 177.584 -0.018 0.000 1.084 243 A CA -0.259 51.767 52.037 -0.018 0.000 0.794 243 A CB 0.128 19.115 19.000 -0.022 0.000 1.034 243 A HN 0.666 nan 8.150 nan 0.000 0.491 244 S N 0.654 116.344 115.700 -0.017 0.000 2.585 244 S HA 0.155 4.625 4.470 -0.000 0.000 0.273 244 S C 0.909 175.498 174.600 -0.018 0.000 1.339 244 S CA -0.005 58.185 58.200 -0.017 0.000 1.028 244 S CB 0.361 63.552 63.200 -0.015 0.000 0.906 244 S HN 1.036 nan 8.310 nan 0.000 0.528 245 I N 1.838 122.397 120.570 -0.018 0.000 2.850 245 I HA -0.055 4.115 4.170 -0.000 0.000 0.266 245 I C 0.668 176.773 176.117 -0.020 0.000 1.257 245 I CA 1.031 62.319 61.300 -0.019 0.000 1.465 245 I CB -1.042 36.947 38.000 -0.018 0.000 1.091 245 I HN 0.862 nan 8.210 nan 0.000 0.467 246 N N -0.827 117.861 118.700 -0.019 0.000 2.291 246 N HA 0.099 4.839 4.740 -0.000 0.000 0.244 246 N C 0.280 175.778 175.510 -0.019 0.000 1.216 246 N CA -0.410 52.629 53.050 -0.019 0.000 0.879 246 N CB -0.352 38.125 38.487 -0.017 0.000 1.167 246 N HN 0.358 nan 8.380 nan 0.000 0.515 247 Q N 1.946 121.734 119.800 -0.020 0.000 2.304 247 Q HA -0.050 4.290 4.340 -0.000 0.000 0.301 247 Q C -0.415 175.572 176.000 -0.023 0.000 1.063 247 Q CA -0.184 55.606 55.803 -0.021 0.000 0.947 247 Q CB 0.468 29.192 28.738 -0.023 0.000 1.201 247 Q HN 0.488 nan 8.270 nan 0.000 0.389 248 N N 3.121 121.808 118.700 -0.022 0.000 2.405 248 N HA 0.116 4.856 4.740 -0.000 0.000 0.260 248 N C -1.402 174.093 175.510 -0.026 0.000 1.152 248 N CA -0.095 52.942 53.050 -0.023 0.000 0.948 248 N CB 1.102 39.577 38.487 -0.020 0.000 1.111 248 N HN 0.193 nan 8.380 nan 0.000 0.485 249 V N 2.883 122.780 119.914 -0.028 0.000 2.604 249 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 249 V C 0.592 176.667 176.094 -0.031 0.000 1.043 249 V CA -1.067 61.213 62.300 -0.034 0.000 0.888 249 V CB 1.678 33.478 31.823 -0.039 0.000 0.995 249 V HN 0.710 nan 8.190 nan 0.000 0.429 250 R N 4.335 124.813 120.500 -0.036 0.000 2.449 250 R HA 0.186 4.526 4.340 -0.000 0.000 0.296 250 R C -0.434 175.852 176.300 -0.023 0.000 1.047 250 R CA -0.479 55.605 56.100 -0.028 0.000 1.018 250 R CB 0.286 30.564 30.300 -0.037 0.000 0.962 250 R HN 0.503 nan 8.270 nan 0.000 0.428 251 I N 3.864 124.438 120.570 0.007 0.000 2.533 251 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 251 I C 0.810 176.968 176.117 0.069 0.000 1.109 251 I CA 0.062 61.387 61.300 0.042 0.000 1.412 251 I CB 0.235 38.287 38.000 0.086 0.000 1.396 251 I HN 0.614 nan 8.210 nan 0.000 0.543 252 A N 7.670 130.516 122.820 0.044 0.000 2.303 252 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 252 A C 0.095 177.893 177.584 0.358 0.000 1.149 252 A CA -0.645 51.461 52.037 0.115 0.000 0.822 252 A CB 0.959 19.914 19.000 -0.075 0.000 1.131 252 A HN 0.731 nan 8.150 nan 0.000 0.493 253 K N 2.100 122.746 120.400 0.410 0.000 2.471 253 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 253 K C -1.504 175.083 176.600 -0.021 0.000 0.938 253 K CA -0.327 56.060 56.287 0.166 0.000 0.796 253 K CB 1.452 33.982 32.500 0.050 0.000 1.161 253 K HN 0.852 nan 8.250 nan 0.000 0.425 254 M N 2.895 122.247 119.600 -0.414 0.000 2.227 254 M HA 0.316 4.796 4.480 -0.000 0.000 0.335 254 M C -1.318 174.753 176.300 -0.382 0.000 1.053 254 M CA -0.251 54.710 55.300 -0.565 0.000 0.973 254 M CB 1.645 33.612 32.600 -1.055 0.000 1.623 254 M HN 0.407 nan 8.290 nan 0.000 0.434 255 S N 6.267 121.834 115.700 -0.222 0.000 2.449 255 S HA 0.644 5.114 4.470 -0.000 0.000 0.310 255 S C -0.833 173.732 174.600 -0.059 0.000 1.096 255 S CA -0.725 57.390 58.200 -0.141 0.000 1.095 255 S CB 0.918 64.075 63.200 -0.073 0.000 1.007 255 S HN 0.698 nan 8.310 nan 0.000 0.474 256 L N 4.415 125.639 121.223 0.001 0.000 2.319 256 L HA 0.618 4.958 4.340 -0.000 0.000 0.281 256 L C -0.904 176.037 176.870 0.118 0.000 1.005 256 L CA -0.398 54.485 54.840 0.072 0.000 0.828 256 L CB 0.929 43.062 42.059 0.122 0.000 1.227 256 L HN 0.514 nan 8.230 nan 0.000 0.415 257 I N 2.481 123.115 120.570 0.106 0.000 2.439 257 I HA 0.206 4.375 4.170 -0.000 0.000 0.285 257 I C -0.683 175.511 176.117 0.129 0.000 1.021 257 I CA -0.377 61.004 61.300 0.134 0.000 1.091 257 I CB 2.178 40.252 38.000 0.122 0.000 1.242 257 I HN 0.496 nan 8.210 nan 0.000 0.439 258 D N 8.064 128.546 120.400 0.137 0.000 2.441 258 D HA 0.299 4.939 4.640 -0.000 0.000 0.221 258 D C -0.163 176.198 176.300 0.102 0.000 1.156 258 D CA -0.110 53.947 54.000 0.095 0.000 0.896 258 D CB 0.521 41.369 40.800 0.081 0.000 1.028 258 D HN 0.330 nan 8.370 nan 0.000 0.509 259 L N 2.034 123.322 121.223 0.107 0.000 2.467 259 L HA 0.272 4.612 4.340 -0.000 0.000 0.270 259 L C 1.229 178.015 176.870 -0.139 0.000 1.205 259 L CA -0.735 54.194 54.840 0.147 0.000 0.828 259 L CB 0.534 42.694 42.059 0.168 0.000 1.101 259 L HN 0.375 nan 8.230 nan 0.000 0.479 260 A N 1.896 124.400 122.820 -0.528 0.000 2.547 260 A HA 0.284 4.604 4.320 -0.000 0.000 0.233 260 A C 0.754 178.136 177.584 -0.337 0.000 1.067 260 A CA 0.203 51.913 52.037 -0.546 0.000 0.763 260 A CB -0.226 18.268 19.000 -0.843 0.000 1.007 260 A HN 0.845 nan 8.150 nan 0.000 0.506 261 G N 0.421 109.053 108.800 -0.280 0.000 2.305 261 G HA2 0.338 4.298 3.960 -0.000 0.000 0.243 261 G HA3 0.338 4.298 3.960 -0.000 0.000 0.243 261 G C 0.968 175.690 174.900 -0.297 0.000 1.288 261 G CA 0.364 45.300 45.100 -0.274 0.000 0.901 261 G HN 1.540 nan 8.290 nan 0.000 0.516 262 S N 1.039 116.489 115.700 -0.417 0.000 2.631 262 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 262 S C 0.859 175.344 174.600 -0.192 0.000 0.958 262 S CA -0.028 57.948 58.200 -0.372 0.000 0.920 262 S CB -0.144 62.645 63.200 -0.685 0.000 0.776 262 S HN 0.783 nan 8.310 nan 0.000 0.517 263 E N 2.215 122.328 120.200 -0.145 0.000 2.414 263 E HA 0.069 4.419 4.350 -0.000 0.000 0.263 263 E C -0.024 176.554 176.600 -0.037 0.000 1.000 263 E CA -0.342 56.023 56.400 -0.059 0.000 0.914 263 E CB 0.615 30.301 29.700 -0.024 0.000 0.948 263 E HN 0.223 nan 8.360 nan 0.000 0.444 283 R N 0.203 120.709 120.500 0.010 0.000 2.096 283 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 283 R C 0.828 177.147 176.300 0.031 0.000 1.127 283 R CA 1.894 58.004 56.100 0.017 0.000 0.968 283 R CB -0.059 30.244 30.300 0.003 0.000 0.861 283 R HN 0.309 nan 8.270 nan 0.000 0.440 284 S N 1.039 116.763 115.700 0.040 0.000 2.356 284 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 284 S C 1.743 176.364 174.600 0.035 0.000 1.032 284 S CA 1.131 59.331 58.200 -0.001 0.000 1.005 284 S CB -0.261 62.876 63.200 -0.105 0.000 0.867 284 S HN 0.254 nan 8.310 nan 0.000 0.449 285 L N 1.656 122.976 121.223 0.163 0.000 2.017 285 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 285 L C 1.974 178.931 176.870 0.144 0.000 1.073 285 L CA 1.629 56.590 54.840 0.201 0.000 0.745 285 L CB -0.492 41.686 42.059 0.198 0.000 0.894 285 L HN 0.283 nan 8.230 nan 0.000 0.432 286 L N -1.028 120.256 121.223 0.102 0.000 2.056 286 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 286 L C 2.698 179.616 176.870 0.079 0.000 1.078 286 L CA 1.003 55.900 54.840 0.094 0.000 0.749 286 L CB -0.985 41.111 42.059 0.062 0.000 0.901 286 L HN 0.335 nan 8.230 nan 0.000 0.433 287 A N 0.315 123.166 122.820 0.053 0.000 1.917 287 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 287 A C 2.237 179.841 177.584 0.034 0.000 1.182 287 A CA 2.019 54.074 52.037 0.030 0.000 0.633 287 A CB -0.817 18.195 19.000 0.021 0.000 0.819 287 A HN 0.334 nan 8.150 nan 0.000 0.448 288 L N 0.178 121.440 121.223 0.066 0.000 2.013 288 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 288 L C 2.404 179.334 176.870 0.100 0.000 1.073 288 L CA 2.574 57.468 54.840 0.090 0.000 0.753 288 L CB -1.298 40.845 42.059 0.140 0.000 0.890 288 L HN 0.314 nan 8.230 nan 0.000 0.432 289 G N -0.920 107.978 108.800 0.164 0.000 2.418 289 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 289 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 289 G C 1.430 176.339 174.900 0.014 0.000 1.158 289 G CA 0.771 45.962 45.100 0.151 0.000 0.771 289 G HN 0.488 nan 8.290 nan 0.000 0.545 290 N N 0.653 119.359 118.700 0.011 0.000 2.061 290 N HA -0.133 4.606 4.740 -0.000 0.000 0.193 290 N C 2.321 177.782 175.510 -0.081 0.000 1.030 290 N CA 1.424 54.454 53.050 -0.033 0.000 0.856 290 N CB -0.773 37.696 38.487 -0.030 0.000 1.023 290 N HN 0.206 nan 8.380 nan 0.000 0.424 291 V N 1.743 121.597 119.914 -0.100 0.000 2.343 291 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 291 V C 2.311 178.324 176.094 -0.134 0.000 1.051 291 V CA 1.186 63.380 62.300 -0.177 0.000 1.036 291 V CB -0.398 31.300 31.823 -0.208 0.000 0.654 291 V HN 0.230 nan 8.190 nan 0.000 0.451 292 I N -0.027 120.484 120.570 -0.099 0.000 2.202 292 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 292 I C 2.478 178.513 176.117 -0.138 0.000 1.091 292 I CA 1.294 62.522 61.300 -0.120 0.000 1.368 292 I CB -0.504 37.392 38.000 -0.172 0.000 1.058 292 I HN 0.363 nan 8.210 nan 0.000 0.410 293 N N 1.271 119.886 118.700 -0.141 0.000 2.025 293 N HA -0.205 4.535 4.740 -0.000 0.000 0.194 293 N C 1.973 177.427 175.510 -0.093 0.000 1.044 293 N CA 1.840 54.819 53.050 -0.119 0.000 0.851 293 N CB -0.483 37.946 38.487 -0.097 0.000 1.036 293 N HN 0.343 nan 8.380 nan 0.000 0.422 294 A N 2.060 124.824 122.820 -0.093 0.000 1.894 294 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 294 A C 2.481 180.019 177.584 -0.078 0.000 1.237 294 A CA 1.616 53.599 52.037 -0.089 0.000 0.660 294 A CB -1.164 17.764 19.000 -0.120 0.000 0.835 294 A HN 0.271 nan 8.150 nan 0.000 0.461 295 L N -0.825 120.348 121.223 -0.083 0.000 1.944 295 L HA -0.130 4.210 4.340 -0.000 0.000 0.218 295 L C 2.171 179.015 176.870 -0.045 0.000 1.075 295 L CA 0.816 55.623 54.840 -0.055 0.000 0.767 295 L CB -1.074 40.959 42.059 -0.043 0.000 0.890 295 L HN 0.562 nan 8.230 nan 0.000 0.434 306 P HA 0.163 nan 4.420 nan 0.000 0.249 306 P C 0.831 178.069 177.300 -0.102 0.000 1.686 306 P CA 0.170 63.196 63.100 -0.125 0.000 0.873 306 P CB -0.317 31.329 31.700 -0.090 0.000 1.828 307 Y N 0.676 120.980 120.300 0.007 0.000 2.256 307 Y HA -0.207 4.342 4.550 -0.000 0.000 0.288 307 Y C 2.761 178.665 175.900 0.006 0.000 1.155 307 Y CA 1.071 59.175 58.100 0.007 0.000 1.203 307 Y CB -0.353 38.113 38.460 0.009 0.000 0.980 307 Y HN 0.056 nan 8.280 nan 0.000 0.530 308 R N 1.112 121.704 120.500 0.154 0.000 2.235 308 R HA -0.070 4.270 4.340 -0.000 0.000 0.213 308 R C 1.216 177.550 176.300 0.057 0.000 1.059 308 R CA 1.259 57.414 56.100 0.093 0.000 0.997 308 R CB -0.587 29.756 30.300 0.072 0.000 0.884 308 R HN 0.410 nan 8.270 nan 0.000 0.462 309 N N -0.356 118.369 118.700 0.042 0.000 2.430 309 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 309 N C -0.338 175.186 175.510 0.024 0.000 1.032 309 N CA 0.943 54.008 53.050 0.024 0.000 0.893 309 N CB 0.031 38.525 38.487 0.011 0.000 0.957 309 N HN 0.300 nan 8.380 nan 0.000 0.442 310 S N -1.689 114.030 115.700 0.032 0.000 2.565 310 S HA 0.319 4.789 4.470 -0.000 0.000 0.269 310 S C 0.212 174.827 174.600 0.025 0.000 1.153 310 S CA -1.059 57.154 58.200 0.021 0.000 0.835 310 S CB 2.209 65.415 63.200 0.010 0.000 1.122 310 S HN -0.196 nan 8.310 nan 0.000 0.462 311 K N -0.092 120.315 120.400 0.012 0.000 2.057 311 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 311 K C 1.823 178.425 176.600 0.005 0.000 1.049 311 K CA 1.299 57.595 56.287 0.015 0.000 0.931 311 K CB -0.611 31.899 32.500 0.016 0.000 0.714 311 K HN 0.553 nan 8.250 nan 0.000 0.440 312 L N 1.495 122.697 121.223 -0.035 0.000 2.017 312 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 312 L C 2.284 179.154 176.870 0.000 0.000 1.073 312 L CA 2.235 57.033 54.840 -0.070 0.000 0.745 312 L CB -1.001 40.924 42.059 -0.224 0.000 0.894 312 L HN 0.276 nan 8.230 nan 0.000 0.432 313 T N -3.354 111.223 114.554 0.039 0.000 2.995 313 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 313 T C 2.032 176.838 174.700 0.176 0.000 1.091 313 T CA 0.811 62.995 62.100 0.139 0.000 1.128 313 T CB -0.414 68.544 68.868 0.150 0.000 0.891 313 T HN 0.328 nan 8.240 nan 0.000 0.492 314 R N 0.132 120.690 120.500 0.097 0.000 2.062 314 R HA 0.090 4.430 4.340 -0.000 0.000 0.231 314 R C 2.329 178.636 176.300 0.012 0.000 1.136 314 R CA 0.903 57.040 56.100 0.061 0.000 0.948 314 R CB -0.745 29.583 30.300 0.046 0.000 0.845 314 R HN 0.226 nan 8.270 nan 0.000 0.430 315 L N 1.060 122.297 121.223 0.023 0.000 2.085 315 L HA -0.220 4.120 4.340 -0.000 0.000 0.218 315 L C 1.776 178.647 176.870 0.002 0.000 1.080 315 L CA 1.779 56.630 54.840 0.019 0.000 0.776 315 L CB -0.376 41.699 42.059 0.027 0.000 0.891 315 L HN 0.212 nan 8.230 nan 0.000 0.437 316 L N -1.302 119.926 121.223 0.008 0.000 2.741 316 L HA 0.036 4.376 4.340 -0.000 0.000 0.237 316 L C 1.982 178.783 176.870 -0.116 0.000 1.178 316 L CA -0.077 54.764 54.840 0.001 0.000 0.973 316 L CB -0.387 41.715 42.059 0.072 0.000 1.255 316 L HN 0.251 nan 8.230 nan 0.000 0.498 317 K N 1.497 121.724 120.400 -0.288 0.000 2.103 317 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 317 K C 1.268 177.524 176.600 -0.574 0.000 1.048 317 K CA 1.982 57.771 56.287 -0.830 0.000 0.930 317 K CB 0.179 32.344 32.500 -0.558 0.000 0.716 317 K HN 0.401 nan 8.250 nan 0.000 0.444 318 D N -1.197 119.055 120.400 -0.247 0.000 2.340 318 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 318 D C 0.429 176.702 176.300 -0.045 0.000 1.081 318 D CA 0.063 53.990 54.000 -0.121 0.000 0.842 318 D CB 0.759 41.523 40.800 -0.061 0.000 0.934 318 D HN -0.017 nan 8.370 nan 0.000 0.511 319 S N -0.836 114.841 115.700 -0.038 0.000 2.733 319 S HA 0.316 4.786 4.470 -0.000 0.000 0.247 319 S C 1.311 175.941 174.600 0.051 0.000 1.043 319 S CA -0.352 57.857 58.200 0.015 0.000 1.066 319 S CB 0.640 63.843 63.200 0.007 0.000 1.045 319 S HN 0.145 nan 8.310 nan 0.000 0.586 320 L N 0.555 121.828 121.223 0.083 0.000 2.694 320 L HA 0.381 4.721 4.340 -0.000 0.000 0.228 320 L C 1.379 178.339 176.870 0.149 0.000 1.048 320 L CA 0.014 54.935 54.840 0.134 0.000 0.887 320 L CB -0.422 41.765 42.059 0.214 0.000 1.265 320 L HN 0.324 nan 8.230 nan 0.000 0.492 321 G N 0.757 109.667 108.800 0.183 0.000 2.287 321 G HA2 0.234 4.194 3.960 -0.000 0.000 0.235 321 G HA3 0.234 4.194 3.960 -0.000 0.000 0.235 321 G C 0.586 175.551 174.900 0.109 0.000 1.258 321 G CA 0.258 45.465 45.100 0.179 0.000 0.884 321 G HN 0.215 nan 8.290 nan 0.000 0.518 322 G N 0.765 109.622 108.800 0.096 0.000 2.349 322 G HA2 0.228 4.188 3.960 -0.000 0.000 0.232 322 G HA3 0.228 4.188 3.960 -0.000 0.000 0.232 322 G C 0.603 175.552 174.900 0.081 0.000 1.240 322 G CA 0.988 46.131 45.100 0.072 0.000 0.870 322 G HN 1.311 nan 8.290 nan 0.000 0.528 323 N N -1.034 117.717 118.700 0.085 0.000 1.960 323 N HA -0.228 4.512 4.740 -0.000 0.000 0.210 323 N C 0.826 176.421 175.510 0.142 0.000 1.623 323 N CA 0.886 54.017 53.050 0.136 0.000 3.962 323 N CB -1.442 37.134 38.487 0.148 0.000 1.087 323 N HN 0.808 nan 8.380 nan 0.000 0.755 324 C N 2.720 122.096 119.300 0.126 0.000 2.641 324 C HA 0.150 4.610 4.460 -0.000 0.000 0.412 324 C C 0.211 175.237 174.990 0.060 0.000 1.312 324 C CA 0.129 59.216 59.018 0.115 0.000 1.838 324 C CB 0.083 27.878 27.740 0.091 0.000 2.682 324 C HN 0.247 nan 8.230 nan 0.000 0.627 325 Q N 1.855 121.684 119.800 0.048 0.000 2.303 325 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 325 Q C -0.200 175.815 176.000 0.024 0.000 0.941 325 Q CA 0.312 56.121 55.803 0.010 0.000 0.931 325 Q CB 1.352 30.082 28.738 -0.012 0.000 1.215 325 Q HN 0.782 nan 8.270 nan 0.000 0.437 326 T N 2.800 117.367 114.554 0.023 0.000 2.893 326 T HA 0.777 5.127 4.350 -0.000 0.000 0.291 326 T C -0.527 174.193 174.700 0.032 0.000 1.028 326 T CA -0.549 61.569 62.100 0.031 0.000 0.995 326 T CB 1.413 70.303 68.868 0.038 0.000 1.051 326 T HN 0.578 nan 8.240 nan 0.000 0.470 327 I N 2.281 122.876 120.570 0.041 0.000 2.802 327 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 327 I C -1.574 174.581 176.117 0.064 0.000 1.176 327 I CA -1.267 60.064 61.300 0.053 0.000 1.025 327 I CB 2.074 40.111 38.000 0.061 0.000 1.243 327 I HN 0.703 nan 8.210 nan 0.000 0.424 328 M N 8.118 127.758 119.600 0.066 0.000 2.227 328 M HA 0.556 5.036 4.480 -0.000 0.000 0.335 328 M C -1.732 174.614 176.300 0.076 0.000 1.053 328 M CA -0.532 54.815 55.300 0.077 0.000 0.973 328 M CB 1.315 33.951 32.600 0.060 0.000 1.623 328 M HN 0.503 nan 8.290 nan 0.000 0.434 329 I N 5.228 125.855 120.570 0.095 0.000 2.347 329 I HA 0.341 4.511 4.170 -0.000 0.000 0.283 329 I C 0.160 176.326 176.117 0.083 0.000 1.058 329 I CA -0.652 60.704 61.300 0.093 0.000 1.202 329 I CB 1.025 39.090 38.000 0.107 0.000 1.386 329 I HN 0.796 nan 8.210 nan 0.000 0.475 330 A N 5.613 128.449 122.820 0.028 0.000 2.444 330 A HA 0.609 4.929 4.320 -0.000 0.000 0.287 330 A C 0.627 178.203 177.584 -0.012 0.000 1.195 330 A CA -0.269 51.792 52.037 0.039 0.000 0.858 330 A CB -0.008 18.958 19.000 -0.056 0.000 1.117 330 A HN 0.775 nan 8.150 nan 0.000 0.521 331 A N 2.737 125.560 122.820 0.005 0.000 2.363 331 A HA 0.587 4.907 4.320 -0.000 0.000 0.270 331 A C 0.177 177.719 177.584 -0.071 0.000 1.121 331 A CA 0.120 52.137 52.037 -0.034 0.000 0.800 331 A CB 0.183 19.157 19.000 -0.043 0.000 1.052 331 A HN 2.063 nan 8.150 nan 0.000 0.493 332 V N 0.394 120.262 119.914 -0.076 0.000 2.733 332 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 332 V C -0.157 175.887 176.094 -0.084 0.000 1.084 332 V CA -0.626 61.624 62.300 -0.082 0.000 0.905 332 V CB 1.363 33.151 31.823 -0.059 0.000 1.010 332 V HN 0.717 nan 8.190 nan 0.000 0.424 333 S N 6.069 121.691 115.700 -0.130 0.000 2.528 333 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 333 S C -1.427 173.197 174.600 0.041 0.000 1.297 333 S CA -0.495 57.632 58.200 -0.122 0.000 1.052 333 S CB 1.386 64.343 63.200 -0.405 0.000 0.917 333 S HN 0.890 nan 8.310 nan 0.000 0.492 334 P HA 0.040 nan 4.420 nan 0.000 0.240 334 P C -0.281 177.096 177.300 0.127 0.000 1.190 334 P CA 0.132 63.283 63.100 0.086 0.000 0.781 334 P CB 0.059 31.791 31.700 0.053 0.000 0.931 335 S N 0.675 116.508 115.700 0.222 0.000 2.576 335 S HA 0.123 4.593 4.470 -0.000 0.000 0.276 335 S C 1.554 176.286 174.600 0.220 0.000 1.339 335 S CA -0.048 58.297 58.200 0.241 0.000 1.039 335 S CB 0.680 64.077 63.200 0.329 0.000 0.902 335 S HN 0.214 nan 8.310 nan 0.000 0.516 336 S N 1.246 117.033 115.700 0.145 0.000 2.474 336 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 336 S C 1.544 176.164 174.600 0.035 0.000 0.997 336 S CA 0.751 59.028 58.200 0.127 0.000 0.949 336 S CB -0.526 62.739 63.200 0.108 0.000 0.766 336 S HN 0.603 nan 8.310 nan 0.000 0.517 337 V N 0.103 119.953 119.914 -0.108 0.000 3.026 337 V HA 0.109 4.229 4.120 -0.000 0.000 0.265 337 V C 0.438 176.266 176.094 -0.443 0.000 1.121 337 V CA 1.199 63.291 62.300 -0.346 0.000 1.142 337 V CB -0.854 30.669 31.823 -0.500 0.000 0.730 337 V HN 0.590 nan 8.190 nan 0.000 0.503 338 F N -1.602 118.415 119.950 0.112 0.000 2.791 338 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 338 F C 1.217 177.129 175.800 0.187 0.000 1.138 338 F CA -0.784 57.286 58.000 0.117 0.000 1.294 338 F CB -0.562 38.483 39.000 0.074 0.000 0.975 338 F HN 0.125 nan 8.300 nan 0.000 0.512 339 Y N 1.217 121.647 120.300 0.216 0.000 2.069 339 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 339 Y C 2.305 178.412 175.900 0.345 0.000 1.175 339 Y CA 2.463 60.742 58.100 0.298 0.000 1.134 339 Y CB -0.031 38.536 38.460 0.178 0.000 0.965 339 Y HN 0.220 nan 8.280 nan 0.000 0.498 340 D N -0.829 119.869 120.400 0.496 0.000 2.103 340 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 340 D C 1.706 178.142 176.300 0.227 0.000 0.978 340 D CA 1.655 55.891 54.000 0.393 0.000 0.829 340 D CB -0.265 40.706 40.800 0.286 0.000 0.981 340 D HN 0.307 nan 8.370 nan 0.000 0.464 341 D N -0.620 119.896 120.400 0.195 0.000 2.154 341 D HA -0.174 4.466 4.640 -0.000 0.000 0.190 341 D C 2.031 178.359 176.300 0.047 0.000 1.003 341 D CA 1.718 55.785 54.000 0.112 0.000 0.849 341 D CB -0.742 40.150 40.800 0.153 0.000 0.942 341 D HN 0.239 nan 8.370 nan 0.000 0.446 342 T N -0.391 114.205 114.554 0.071 0.000 2.812 342 T HA -0.162 4.187 4.350 -0.000 0.000 0.264 342 T C 1.727 176.290 174.700 -0.228 0.000 1.042 342 T CA 0.719 62.804 62.100 -0.026 0.000 1.140 342 T CB -0.402 68.528 68.868 0.103 0.000 0.870 342 T HN 0.152 nan 8.240 nan 0.000 0.445 343 Y N 2.554 122.537 120.300 -0.529 0.000 2.165 343 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 343 Y C 1.956 177.661 175.900 -0.324 0.000 1.155 343 Y CA 1.117 58.749 58.100 -0.779 0.000 1.164 343 Y CB -0.871 37.251 38.460 -0.564 0.000 0.978 343 Y HN 0.264 nan 8.280 nan 0.000 0.513 344 N N -1.340 117.233 118.700 -0.211 0.000 2.106 344 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 344 N C 1.726 177.194 175.510 -0.071 0.000 1.029 344 N CA 1.959 54.899 53.050 -0.183 0.000 0.848 344 N CB -0.300 38.153 38.487 -0.057 0.000 1.007 344 N HN 0.223 nan 8.380 nan 0.000 0.423 345 T N 1.276 115.817 114.554 -0.022 0.000 2.684 345 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 345 T C 1.898 176.588 174.700 -0.015 0.000 1.036 345 T CA 0.903 63.055 62.100 0.086 0.000 1.148 345 T CB -0.368 68.525 68.868 0.041 0.000 0.863 345 T HN 0.141 nan 8.240 nan 0.000 0.436 346 L N 0.268 121.372 121.223 -0.198 0.000 2.046 346 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 346 L C 2.695 179.435 176.870 -0.217 0.000 1.077 346 L CA 1.429 56.052 54.840 -0.363 0.000 0.747 346 L CB -0.424 41.163 42.059 -0.786 0.000 0.896 346 L HN 0.219 nan 8.230 nan 0.000 0.432 347 K N -1.048 119.263 120.400 -0.150 0.000 2.057 347 K HA -0.213 4.106 4.320 -0.000 0.000 0.206 347 K C 2.131 178.758 176.600 0.045 0.000 1.050 347 K CA 1.418 57.709 56.287 0.006 0.000 0.935 347 K CB -0.255 32.153 32.500 -0.153 0.000 0.715 347 K HN 0.146 nan 8.250 nan 0.000 0.439 348 Y N 1.290 121.525 120.300 -0.109 0.000 2.165 348 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 348 Y C 2.161 177.971 175.900 -0.149 0.000 1.155 348 Y CA 1.654 59.658 58.100 -0.160 0.000 1.164 348 Y CB -0.223 38.075 38.460 -0.270 0.000 0.978 348 Y HN 0.054 nan 8.280 nan 0.000 0.513 349 A N -0.232 122.629 122.820 0.069 0.000 1.969 349 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 349 A C 2.019 179.719 177.584 0.194 0.000 1.169 349 A CA 1.777 53.864 52.037 0.082 0.000 0.635 349 A CB -0.930 18.103 19.000 0.056 0.000 0.810 349 A HN 0.617 nan 8.150 nan 0.000 0.445 350 N N -0.934 117.906 118.700 0.233 0.000 2.270 350 N HA -0.129 4.611 4.740 -0.000 0.000 0.181 350 N C 1.778 177.305 175.510 0.029 0.000 1.016 350 N CA 1.068 54.228 53.050 0.183 0.000 0.870 350 N CB -0.133 38.534 38.487 0.300 0.000 0.979 350 N HN 0.264 nan 8.380 nan 0.000 0.431 351 R N 0.260 120.729 120.500 -0.051 0.000 2.096 351 R HA 0.129 4.469 4.340 -0.000 0.000 0.235 351 R C 1.882 178.081 176.300 -0.169 0.000 1.127 351 R CA 1.256 57.273 56.100 -0.138 0.000 0.968 351 R CB -0.867 29.289 30.300 -0.240 0.000 0.861 351 R HN 0.303 nan 8.270 nan 0.000 0.440 352 A N 0.633 123.330 122.820 -0.205 0.000 2.121 352 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 352 A C 0.488 178.025 177.584 -0.079 0.000 1.154 352 A CA 0.905 52.834 52.037 -0.181 0.000 0.679 352 A CB -0.266 18.620 19.000 -0.189 0.000 0.795 352 A HN 0.210 nan 8.150 nan 0.000 0.458 353 K N 0.000 120.376 120.400 -0.040 0.000 2.780 353 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 353 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 353 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 353 K HN 0.000 nan 8.250 nan 0.000 0.543