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 1to6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIVIAPDSF KESLTAQQVA EAIKRGFQQS IADVECLLCP VGDGGEGTVD DATA SEQUENCE AIRHSLDLEE KCLQVTGSFG QKEVMRYFQK EQLALFEVAD LVGLGKIPLE DATA SEQUENCE KRNPLQIQTR GIGELIRHLI SQEIKEIYIG VGGTASNDGG IGIAAGLGYQ DATA SEQUENCE FYDEDGNALP ACGQSLLNLA SVSTENRYKI PEDVHIRILA DVVSPLCGHQ DATA SEQUENCE GATYTFGKQK GLDSTMFEVV DQAIQDFYEK VSPATLKLKG AGAGGGIAGG DATA SEQUENCE LCAFAQASIV SGIDTCLDLI DFDKKVSDVD LVIVGEGRLD RQSLAGKAPI DATA SEQUENCE GVAKRTPVGV PVVAICGSLV EDLPSLPFEN IQAAFSILEK SEPLEDSLKN DATA SEQUENCE ASLYLEHTAS NIGHLLNMPK I 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.551 32.600 -0.081 0.000 1.302 2 K N 5.671 126.021 120.400 -0.084 0.000 2.213 2 K HA 0.719 5.051 4.320 0.020 0.000 0.270 2 K C -0.877 175.656 176.600 -0.112 0.000 1.002 2 K CA -0.441 55.793 56.287 -0.088 0.000 0.868 2 K CB 1.852 34.311 32.500 -0.069 0.000 1.093 2 K HN 0.574 nan 8.250 nan 0.000 0.454 3 I N 2.837 123.327 120.570 -0.134 0.000 2.406 3 I HA 0.213 4.395 4.170 0.020 0.000 0.290 3 I C -0.533 175.536 176.117 -0.079 0.000 0.999 3 I CA -1.303 59.904 61.300 -0.155 0.000 1.124 3 I CB 1.995 39.806 38.000 -0.315 0.000 1.289 3 I HN 0.237 nan 8.210 nan 0.000 0.441 4 V N 7.532 127.422 119.914 -0.040 0.000 2.364 4 V HA 0.326 4.458 4.120 0.020 0.000 0.272 4 V C 0.247 176.383 176.094 0.070 0.000 1.036 4 V CA -0.293 62.012 62.300 0.007 0.000 0.880 4 V CB 1.222 33.041 31.823 -0.007 0.000 0.991 4 V HN 0.468 nan 8.190 nan 0.000 0.460 5 I N 4.974 125.592 120.570 0.081 0.000 2.282 5 I HA 0.442 4.624 4.170 0.020 0.000 0.290 5 I C 0.684 176.869 176.117 0.114 0.000 1.090 5 I CA -0.029 61.339 61.300 0.113 0.000 1.231 5 I CB 1.036 39.105 38.000 0.115 0.000 1.434 5 I HN 0.647 nan 8.210 nan 0.000 0.487 6 A N 9.153 132.059 122.820 0.143 0.000 3.150 6 A HA 0.506 4.838 4.320 0.020 0.000 0.328 6 A C -2.482 175.150 177.584 0.080 0.000 1.104 6 A CA -1.291 50.824 52.037 0.130 0.000 0.937 6 A CB -0.373 18.753 19.000 0.210 0.000 1.073 6 A HN 0.332 nan 8.150 nan 0.000 0.497 7 P HA 0.308 nan 4.420 nan 0.000 0.282 7 P C -0.687 176.662 177.300 0.081 0.000 1.259 7 P CA -0.070 63.089 63.100 0.097 0.000 0.826 7 P CB 1.584 33.341 31.700 0.095 0.000 1.064 8 D N 0.265 120.741 120.400 0.127 0.000 2.451 8 D HA 0.240 4.892 4.640 0.020 0.000 0.259 8 D C 0.109 176.520 176.300 0.185 0.000 1.201 8 D CA -0.290 53.775 54.000 0.108 0.000 1.028 8 D CB 0.828 41.679 40.800 0.085 0.000 1.095 8 D HN 0.347 nan 8.370 nan 0.000 0.539 9 S N -0.283 115.511 115.700 0.156 0.000 2.632 9 S HA 0.378 4.860 4.470 0.020 0.000 0.267 9 S C -0.471 174.383 174.600 0.424 0.000 1.276 9 S CA -0.637 57.678 58.200 0.192 0.000 0.998 9 S CB 0.429 63.688 63.200 0.098 0.000 0.953 9 S HN 0.301 nan 8.310 nan 0.000 0.547 10 F N 1.409 121.356 119.950 -0.005 0.000 2.308 10 F HA 0.446 4.983 4.527 0.017 0.000 0.370 10 F C 0.780 176.581 175.800 0.001 0.000 1.100 10 F CA -1.657 56.343 58.000 0.001 0.000 1.108 10 F CB 0.629 39.630 39.000 0.002 0.000 1.293 10 F HN 0.721 nan 8.300 nan 0.000 0.478 11 K N 3.455 123.937 120.400 0.136 0.000 2.476 11 K HA -0.136 4.196 4.320 0.020 0.000 0.273 11 K C 0.606 177.253 176.600 0.079 0.000 1.056 11 K CA 1.047 57.381 56.287 0.078 0.000 1.150 11 K CB -0.016 32.505 32.500 0.034 0.000 0.838 11 K HN 0.785 nan 8.250 nan 0.000 0.486 12 E N 1.143 121.383 120.200 0.066 0.000 3.070 12 E HA -0.297 4.065 4.350 0.020 0.000 0.285 12 E C -0.028 176.610 176.600 0.063 0.000 0.972 12 E CA 0.811 57.244 56.400 0.055 0.000 0.915 12 E CB -1.307 28.420 29.700 0.045 0.000 1.466 12 E HN 0.637 nan 8.360 nan 0.000 0.432 13 S N -1.245 114.508 115.700 0.088 0.000 3.552 13 S HA 0.404 4.886 4.470 0.020 0.000 0.251 13 S C -0.303 174.320 174.600 0.038 0.000 1.119 13 S CA 0.095 58.345 58.200 0.084 0.000 0.830 13 S CB 0.760 64.060 63.200 0.167 0.000 0.946 13 S HN 0.177 nan 8.310 nan 0.000 0.470 14 L N 1.710 122.961 121.223 0.047 0.000 2.582 14 L HA 0.433 4.785 4.340 0.020 0.000 0.257 14 L C -0.434 176.415 176.870 -0.034 0.000 0.974 14 L CA -0.871 53.940 54.840 -0.049 0.000 0.851 14 L CB 2.125 44.068 42.059 -0.193 0.000 1.424 14 L HN 0.334 nan 8.230 nan 0.000 0.412 15 T N -1.581 112.938 114.554 -0.057 0.000 2.882 15 T HA 0.454 4.817 4.350 0.020 0.000 0.287 15 T C 1.162 175.812 174.700 -0.084 0.000 1.014 15 T CA 0.123 62.200 62.100 -0.038 0.000 1.049 15 T CB 1.699 70.549 68.868 -0.030 0.000 1.001 15 T HN 0.698 nan 8.240 nan 0.000 0.525 16 A N 0.851 123.641 122.820 -0.049 0.000 1.940 16 A HA -0.119 4.213 4.320 0.020 0.000 0.219 16 A C 2.368 179.872 177.584 -0.132 0.000 1.176 16 A CA 2.056 54.054 52.037 -0.065 0.000 0.631 16 A CB -1.216 17.774 19.000 -0.016 0.000 0.814 16 A HN 0.905 nan 8.150 nan 0.000 0.446 17 Q N 0.056 119.752 119.800 -0.173 0.000 2.050 17 Q HA -0.216 4.136 4.340 0.020 0.000 0.202 17 Q C 2.087 177.957 176.000 -0.216 0.000 0.980 17 Q CA 2.409 58.040 55.803 -0.286 0.000 0.840 17 Q CB -0.489 27.947 28.738 -0.503 0.000 0.898 17 Q HN 0.770 nan 8.270 nan 0.000 0.424 18 Q N -0.886 118.804 119.800 -0.182 0.000 2.084 18 Q HA -0.106 4.246 4.340 0.020 0.000 0.202 18 Q C 2.163 178.031 176.000 -0.220 0.000 0.978 18 Q CA 1.624 57.322 55.803 -0.175 0.000 0.844 18 Q CB -0.087 28.560 28.738 -0.153 0.000 0.898 18 Q HN 0.251 nan 8.270 nan 0.000 0.426 19 V N 1.318 121.058 119.914 -0.289 0.000 2.255 19 V HA -0.323 3.809 4.120 0.020 0.000 0.247 19 V C 2.366 178.329 176.094 -0.218 0.000 1.051 19 V CA 1.962 64.032 62.300 -0.384 0.000 1.018 19 V CB -1.154 30.334 31.823 -0.557 0.000 0.641 19 V HN 0.441 nan 8.190 nan 0.000 0.445 20 A N -0.327 122.402 122.820 -0.151 0.000 1.917 20 A HA -0.305 4.027 4.320 0.020 0.000 0.219 20 A C 2.149 179.689 177.584 -0.073 0.000 1.182 20 A CA 2.262 54.251 52.037 -0.080 0.000 0.633 20 A CB -0.575 18.384 19.000 -0.068 0.000 0.819 20 A HN 0.682 nan 8.150 nan 0.000 0.448 21 E N -0.402 119.736 120.200 -0.104 0.000 2.077 21 E HA -0.076 4.286 4.350 0.020 0.000 0.193 21 E C 2.309 178.856 176.600 -0.087 0.000 0.989 21 E CA 0.894 57.244 56.400 -0.085 0.000 0.800 21 E CB -0.304 29.338 29.700 -0.096 0.000 0.746 21 E HN 0.637 nan 8.360 nan 0.000 0.452 22 A N 1.174 123.921 122.820 -0.122 0.000 1.933 22 A HA -0.157 4.175 4.320 0.020 0.000 0.218 22 A C 2.166 179.666 177.584 -0.140 0.000 1.175 22 A CA 1.019 52.976 52.037 -0.134 0.000 0.628 22 A CB -0.518 18.381 19.000 -0.167 0.000 0.814 22 A HN 0.134 nan 8.150 nan 0.000 0.444 23 I N -0.605 119.886 120.570 -0.131 0.000 2.252 23 I HA -0.233 3.949 4.170 0.020 0.000 0.245 23 I C 2.519 178.557 176.117 -0.132 0.000 1.102 23 I CA 1.694 62.893 61.300 -0.170 0.000 1.385 23 I CB -0.237 37.733 38.000 -0.051 0.000 1.064 23 I HN 0.378 nan 8.210 nan 0.000 0.414 24 K N 1.419 121.823 120.400 0.007 0.000 2.057 24 K HA -0.195 4.137 4.320 0.020 0.000 0.207 24 K C 2.309 178.929 176.600 0.034 0.000 1.049 24 K CA 1.373 57.716 56.287 0.092 0.000 0.931 24 K CB 0.002 32.534 32.500 0.053 0.000 0.714 24 K HN 0.231 nan 8.250 nan 0.000 0.440 25 R N -0.243 120.236 120.500 -0.034 0.000 2.082 25 R HA -0.121 4.231 4.340 0.020 0.000 0.234 25 R C 2.563 178.826 176.300 -0.063 0.000 1.136 25 R CA 1.501 57.578 56.100 -0.037 0.000 0.935 25 R CB -0.982 29.288 30.300 -0.051 0.000 0.842 25 R HN 0.389 nan 8.270 nan 0.000 0.430 26 G N 0.876 109.585 108.800 -0.151 0.000 2.556 26 G HA2 -0.286 3.686 3.960 0.020 0.000 0.220 26 G HA3 -0.286 3.686 3.960 0.020 0.000 0.220 26 G C 1.317 176.077 174.900 -0.232 0.000 1.156 26 G CA 1.059 46.019 45.100 -0.233 0.000 0.766 26 G HN 0.261 nan 8.290 nan 0.000 0.583 27 F N 0.438 120.347 119.950 -0.069 0.000 2.206 27 F HA -0.006 4.535 4.527 0.022 0.000 0.298 27 F C 3.160 178.915 175.800 -0.074 0.000 1.090 27 F CA 1.093 59.044 58.000 -0.082 0.000 1.323 27 F CB 0.012 38.977 39.000 -0.059 0.000 1.028 27 F HN 0.159 nan 8.300 nan 0.000 0.492 28 Q N -0.128 119.746 119.800 0.124 0.000 2.172 28 Q HA -0.231 4.121 4.340 0.020 0.000 0.200 28 Q C 2.074 178.090 176.000 0.027 0.000 0.964 28 Q CA 1.062 56.902 55.803 0.062 0.000 0.855 28 Q CB -0.256 28.506 28.738 0.042 0.000 0.918 28 Q HN 0.508 nan 8.270 nan 0.000 0.444 29 Q N 0.329 120.133 119.800 0.006 0.000 2.297 29 Q HA -0.107 4.245 4.340 0.020 0.000 0.204 29 Q C 1.651 177.635 176.000 -0.027 0.000 0.962 29 Q CA 1.519 57.319 55.803 -0.004 0.000 0.879 29 Q CB 0.274 29.007 28.738 -0.009 0.000 0.947 29 Q HN 0.343 nan 8.270 nan 0.000 0.462 30 S N -1.239 114.410 115.700 -0.085 0.000 2.554 30 S HA 0.273 4.755 4.470 0.020 0.000 0.227 30 S C 0.595 175.144 174.600 -0.085 0.000 1.050 30 S CA -0.528 57.546 58.200 -0.211 0.000 0.927 30 S CB 0.343 63.161 63.200 -0.637 0.000 0.859 30 S HN 0.236 nan 8.310 nan 0.000 0.494 31 I N 2.595 123.161 120.570 -0.006 0.000 2.382 31 I HA 0.611 4.793 4.170 0.020 0.000 0.286 31 I C 0.157 176.280 176.117 0.010 0.000 1.002 31 I CA -1.032 60.273 61.300 0.007 0.000 1.135 31 I CB 1.572 39.577 38.000 0.009 0.000 1.288 31 I HN 0.203 nan 8.210 nan 0.000 0.448 32 A N 4.837 127.663 122.820 0.010 0.000 2.425 32 A HA 0.254 4.586 4.320 0.020 0.000 0.249 32 A C 0.148 177.732 177.584 0.000 0.000 1.084 32 A CA -0.077 51.965 52.037 0.009 0.000 0.781 32 A CB 0.030 19.038 19.000 0.012 0.000 1.019 32 A HN 0.882 nan 8.150 nan 0.000 0.490 33 D N -0.586 119.813 120.400 -0.001 0.000 3.357 33 D HA -0.102 4.550 4.640 0.020 0.000 0.238 33 D C -0.370 175.920 176.300 -0.018 0.000 1.126 33 D CA 1.513 55.508 54.000 -0.008 0.000 0.984 33 D CB -1.506 39.290 40.800 -0.008 0.000 0.925 33 D HN 1.300 nan 8.370 nan 0.000 0.414 34 V N -1.422 118.481 119.914 -0.019 0.000 2.733 34 V HA 0.567 4.699 4.120 0.020 0.000 0.306 34 V C -0.206 175.868 176.094 -0.033 0.000 1.084 34 V CA -0.942 61.335 62.300 -0.038 0.000 0.905 34 V CB 2.578 34.372 31.823 -0.049 0.000 1.010 34 V HN 0.115 nan 8.190 nan 0.000 0.424 35 E N 3.001 123.173 120.200 -0.048 0.000 2.146 35 E HA 0.513 4.875 4.350 0.020 0.000 0.282 35 E C -1.190 175.382 176.600 -0.047 0.000 0.989 35 E CA -0.478 55.899 56.400 -0.038 0.000 0.799 35 E CB 1.703 31.381 29.700 -0.037 0.000 1.088 35 E HN 0.851 nan 8.360 nan 0.000 0.397 36 C N 4.314 123.601 119.300 -0.022 0.000 2.271 36 C HA 0.315 4.787 4.460 0.020 0.000 0.323 36 C C -0.362 174.627 174.990 -0.002 0.000 1.245 36 C CA -0.850 58.161 59.018 -0.011 0.000 1.548 36 C CB -0.391 27.373 27.740 0.040 0.000 2.214 36 C HN 0.594 nan 8.230 nan 0.000 0.477 37 L N 5.659 126.877 121.223 -0.009 0.000 2.265 37 L HA 0.537 4.889 4.340 0.020 0.000 0.288 37 L C -0.397 176.482 176.870 0.015 0.000 1.058 37 L CA 0.023 54.861 54.840 -0.003 0.000 0.809 37 L CB 0.331 42.378 42.059 -0.019 0.000 1.179 37 L HN 0.554 nan 8.230 nan 0.000 0.429 38 L N 5.694 126.926 121.223 0.014 0.000 2.290 38 L HA 0.309 4.661 4.340 0.020 0.000 0.284 38 L C 0.087 176.973 176.870 0.028 0.000 1.078 38 L CA -0.279 54.569 54.840 0.013 0.000 0.815 38 L CB 1.043 43.091 42.059 -0.018 0.000 1.162 38 L HN 0.764 nan 8.230 nan 0.000 0.435 39 C N 5.413 124.744 119.300 0.052 0.000 3.370 39 C HA 0.309 4.781 4.460 0.020 0.000 0.190 39 C C -2.157 172.880 174.990 0.078 0.000 1.647 39 C CA -1.607 57.464 59.018 0.088 0.000 1.277 39 C CB -0.027 27.808 27.740 0.158 0.000 2.037 39 C HN 0.531 nan 8.230 nan 0.000 0.537 40 P HA 0.159 nan 4.420 nan 0.000 0.262 40 P C 0.110 177.423 177.300 0.021 0.000 1.182 40 P CA 1.169 64.271 63.100 0.004 0.000 0.761 40 P CB 0.980 32.645 31.700 -0.059 0.000 0.795 41 V N 0.990 120.910 119.914 0.009 0.000 3.240 41 V HA 1.037 5.169 4.120 0.020 0.000 0.306 41 V C -0.047 176.043 176.094 -0.007 0.000 1.227 41 V CA -0.673 61.621 62.300 -0.010 0.000 1.047 41 V CB 1.553 33.343 31.823 -0.054 0.000 1.203 41 V HN 0.754 nan 8.190 nan 0.000 0.471 42 G N -0.086 108.700 108.800 -0.022 0.000 2.720 42 G HA2 0.552 4.524 3.960 0.020 0.000 0.295 42 G HA3 0.552 4.524 3.960 0.020 0.000 0.295 42 G C -1.008 173.875 174.900 -0.027 0.000 1.437 42 G CA 0.214 45.305 45.100 -0.015 0.000 0.886 42 G HN 1.042 nan 8.290 nan 0.000 0.509 43 D N -1.062 119.326 120.400 -0.021 0.000 2.395 43 D HA 0.361 5.013 4.640 0.020 0.000 0.213 43 D C 1.462 177.750 176.300 -0.021 0.000 1.110 43 D CA 0.650 54.635 54.000 -0.024 0.000 0.835 43 D CB 0.513 41.300 40.800 -0.020 0.000 0.965 43 D HN 1.533 nan 8.370 nan 0.000 0.505 44 G N -0.860 107.927 108.800 -0.021 0.000 2.380 44 G HA2 -0.094 3.878 3.960 0.020 0.000 0.197 44 G HA3 -0.094 3.878 3.960 0.020 0.000 0.197 44 G C 0.709 175.592 174.900 -0.029 0.000 1.001 44 G CA -0.180 44.906 45.100 -0.024 0.000 0.668 44 G HN 0.700 nan 8.290 nan 0.000 0.483 45 G N 0.338 109.124 108.800 -0.025 0.000 2.636 45 G HA2 0.460 4.432 3.960 0.020 0.000 0.246 45 G HA3 0.460 4.432 3.960 0.020 0.000 0.246 45 G C 0.199 175.089 174.900 -0.017 0.000 1.216 45 G CA 0.575 45.658 45.100 -0.028 0.000 0.854 45 G HN 0.800 nan 8.290 nan 0.000 0.572 46 E N -0.479 119.710 120.200 -0.017 0.000 2.534 46 E HA 0.258 4.620 4.350 0.020 0.000 0.264 46 E C 1.425 178.030 176.600 0.009 0.000 0.981 46 E CA 1.066 57.465 56.400 -0.001 0.000 0.948 46 E CB -0.119 29.583 29.700 0.003 0.000 0.934 46 E HN 1.219 nan 8.360 nan 0.000 0.459 47 G N 2.871 111.680 108.800 0.014 0.000 2.234 47 G HA2 -0.314 3.658 3.960 0.020 0.000 0.235 47 G HA3 -0.314 3.658 3.960 0.020 0.000 0.235 47 G C 1.079 175.982 174.900 0.005 0.000 0.997 47 G CA 0.430 45.539 45.100 0.015 0.000 0.623 47 G HN 0.606 nan 8.290 nan 0.000 0.514 48 T N 0.881 115.434 114.554 -0.002 0.000 2.803 48 T HA -0.054 4.308 4.350 0.020 0.000 0.269 48 T C 2.498 177.184 174.700 -0.024 0.000 1.052 48 T CA 1.888 63.981 62.100 -0.011 0.000 1.136 48 T CB -0.139 68.718 68.868 -0.017 0.000 0.864 48 T HN 0.338 nan 8.240 nan 0.000 0.467 49 V N 1.498 121.395 119.914 -0.027 0.000 2.307 49 V HA -0.156 3.976 4.120 0.020 0.000 0.245 49 V C 2.311 178.324 176.094 -0.135 0.000 1.045 49 V CA 2.037 64.302 62.300 -0.059 0.000 1.024 49 V CB -0.609 31.208 31.823 -0.010 0.000 0.651 49 V HN 0.537 nan 8.190 nan 0.000 0.449 50 D N 0.196 120.526 120.400 -0.118 0.000 2.182 50 D HA -0.171 4.481 4.640 0.020 0.000 0.201 50 D C 2.046 178.352 176.300 0.011 0.000 0.986 50 D CA 1.446 55.367 54.000 -0.131 0.000 0.847 50 D CB -0.079 40.699 40.800 -0.035 0.000 0.942 50 D HN 0.397 nan 8.370 nan 0.000 0.467 51 A N 0.126 122.973 122.820 0.045 0.000 1.873 51 A HA -0.089 4.243 4.320 0.020 0.000 0.215 51 A C 2.338 179.961 177.584 0.064 0.000 1.186 51 A CA 1.199 53.295 52.037 0.098 0.000 0.616 51 A CB -0.820 18.200 19.000 0.033 0.000 0.823 51 A HN 0.372 nan 8.150 nan 0.000 0.442 52 I N -0.967 119.595 120.570 -0.014 0.000 2.264 52 I HA -0.261 3.921 4.170 0.020 0.000 0.248 52 I C 2.654 178.732 176.117 -0.064 0.000 1.111 52 I CA 1.354 62.632 61.300 -0.038 0.000 1.382 52 I CB -0.267 37.689 38.000 -0.072 0.000 1.060 52 I HN 0.250 nan 8.210 nan 0.000 0.418 53 R N -0.300 120.111 120.500 -0.149 0.000 2.200 53 R HA -0.167 4.185 4.340 0.020 0.000 0.234 53 R C 2.096 178.244 176.300 -0.253 0.000 1.127 53 R CA 1.008 56.955 56.100 -0.255 0.000 0.989 53 R CB -0.265 29.756 30.300 -0.465 0.000 0.869 53 R HN 0.483 nan 8.270 nan 0.000 0.459 54 H N -1.565 117.458 119.070 -0.078 0.000 2.535 54 H HA 0.118 4.686 4.556 0.020 0.000 0.273 54 H C 1.214 176.525 175.328 -0.028 0.000 0.983 54 H CA 1.060 57.079 56.048 -0.049 0.000 1.238 54 H CB 0.672 30.409 29.762 -0.042 0.000 1.412 54 H HN 0.154 nan 8.280 nan 0.000 0.562 55 S N 0.144 115.881 115.700 0.063 0.000 2.526 55 S HA 0.107 4.589 4.470 0.020 0.000 0.220 55 S C 0.303 174.911 174.600 0.013 0.000 1.017 55 S CA -0.283 57.943 58.200 0.043 0.000 0.930 55 S CB 0.896 64.127 63.200 0.051 0.000 0.856 55 S HN 0.029 nan 8.310 nan 0.000 0.497 56 L N 2.928 124.145 121.223 -0.009 0.000 2.372 56 L HA 0.498 4.850 4.340 0.020 0.000 0.274 56 L C -1.625 175.235 176.870 -0.017 0.000 0.988 56 L CA -0.479 54.355 54.840 -0.011 0.000 0.833 56 L CB 1.272 43.321 42.059 -0.017 0.000 1.236 56 L HN -0.151 nan 8.230 nan 0.000 0.410 57 D N 6.306 126.705 120.400 -0.001 0.000 2.389 57 D HA 0.245 4.897 4.640 0.020 0.000 0.263 57 D C -0.344 175.971 176.300 0.025 0.000 1.255 57 D CA 0.776 54.778 54.000 0.003 0.000 0.914 57 D CB 0.604 41.410 40.800 0.011 0.000 1.116 57 D HN 0.431 nan 8.370 nan 0.000 0.502 58 L N 1.429 122.671 121.223 0.030 0.000 2.283 58 L HA 0.446 4.798 4.340 0.020 0.000 0.259 58 L C 0.313 177.248 176.870 0.108 0.000 1.027 58 L CA -0.925 53.969 54.840 0.090 0.000 0.828 58 L CB 2.256 44.395 42.059 0.133 0.000 1.380 58 L HN 0.169 nan 8.230 nan 0.000 0.425 59 E N 1.161 121.437 120.200 0.127 0.000 2.187 59 E HA 0.199 4.561 4.350 0.020 0.000 0.268 59 E C -1.271 175.354 176.600 0.043 0.000 0.896 59 E CA -0.559 55.884 56.400 0.072 0.000 0.766 59 E CB 1.814 31.529 29.700 0.025 0.000 1.142 59 E HN 0.520 nan 8.360 nan 0.000 0.408 60 E N 4.217 124.429 120.200 0.020 0.000 2.259 60 E HA 0.175 4.537 4.350 0.020 0.000 0.281 60 E C -0.931 175.434 176.600 -0.393 0.000 1.037 60 E CA -0.114 56.152 56.400 -0.224 0.000 0.854 60 E CB 0.743 30.434 29.700 -0.015 0.000 1.051 60 E HN 0.318 nan 8.360 nan 0.000 0.409 61 K N 2.693 122.644 120.400 -0.747 0.000 2.400 61 K HA 0.575 4.907 4.320 0.020 0.000 0.246 61 K C -1.188 174.987 176.600 -0.708 0.000 0.995 61 K CA -0.879 54.984 56.287 -0.708 0.000 0.840 61 K CB 1.913 33.867 32.500 -0.910 0.000 1.293 61 K HN 0.508 nan 8.250 nan 0.000 0.445 62 C N 0.982 120.056 119.300 -0.377 0.000 2.889 62 C HA 0.741 5.213 4.460 0.020 0.000 0.307 62 C C -1.263 173.665 174.990 -0.103 0.000 1.251 62 C CA -0.840 58.051 59.018 -0.211 0.000 1.593 62 C CB 1.267 28.915 27.740 -0.154 0.000 2.104 62 C HN 0.766 nan 8.230 nan 0.000 0.476 63 L N 1.620 122.790 121.223 -0.089 0.000 2.543 63 L HA 0.417 4.769 4.340 0.020 0.000 0.265 63 L C -0.575 176.219 176.870 -0.127 0.000 0.945 63 L CA 0.015 54.766 54.840 -0.148 0.000 0.869 63 L CB 1.645 43.557 42.059 -0.245 0.000 1.294 63 L HN 0.817 nan 8.230 nan 0.000 0.405 64 Q N 3.118 122.849 119.800 -0.114 0.000 2.281 64 Q HA 0.532 4.884 4.340 0.020 0.000 0.267 64 Q C -1.452 174.493 176.000 -0.092 0.000 1.053 64 Q CA 0.055 55.807 55.803 -0.084 0.000 0.905 64 Q CB 1.218 29.919 28.738 -0.062 0.000 1.195 64 Q HN 0.631 nan 8.270 nan 0.000 0.398 65 V N 3.176 123.040 119.914 -0.084 0.000 3.130 65 V HA 0.402 4.534 4.120 0.020 0.000 0.310 65 V C -0.682 175.374 176.094 -0.064 0.000 1.158 65 V CA -0.608 61.640 62.300 -0.086 0.000 1.029 65 V CB 2.871 34.626 31.823 -0.114 0.000 1.057 65 V HN 0.868 nan 8.190 nan 0.000 0.436 66 T N 3.506 118.023 114.554 -0.060 0.000 2.867 66 T HA 0.369 4.731 4.350 0.020 0.000 0.297 66 T C 0.410 175.075 174.700 -0.059 0.000 0.989 66 T CA 0.717 62.788 62.100 -0.049 0.000 1.159 66 T CB 0.540 69.380 68.868 -0.047 0.000 0.928 66 T HN 1.059 nan 8.240 nan 0.000 0.538 67 G N 1.475 110.247 108.800 -0.047 0.000 2.588 67 G HA2 0.302 4.274 3.960 0.020 0.000 0.281 67 G HA3 0.302 4.274 3.960 0.020 0.000 0.281 67 G C 1.191 176.008 174.900 -0.138 0.000 1.236 67 G CA -0.456 44.604 45.100 -0.067 0.000 0.969 67 G HN 0.726 nan 8.290 nan 0.000 0.504 68 S N -1.271 114.272 115.700 -0.261 0.000 2.493 68 S HA -0.052 4.430 4.470 0.020 0.000 0.243 68 S C 0.767 174.886 174.600 -0.801 0.000 0.991 68 S CA 0.981 58.845 58.200 -0.560 0.000 0.957 68 S CB -0.268 62.471 63.200 -0.768 0.000 0.756 68 S HN 0.443 nan 8.310 nan 0.000 0.521 69 F N 0.561 120.500 119.950 -0.019 0.000 2.815 69 F HA 0.520 5.058 4.527 0.019 0.000 0.335 69 F C 1.607 177.395 175.800 -0.021 0.000 1.179 69 F CA -0.239 57.749 58.000 -0.020 0.000 1.204 69 F CB 1.020 40.011 39.000 -0.016 0.000 1.050 69 F HN 0.293 nan 8.300 nan 0.000 0.510 70 G N -0.418 108.427 108.800 0.075 0.000 3.400 70 G HA2 -0.230 3.742 3.960 0.020 0.000 0.209 70 G HA3 -0.230 3.742 3.960 0.020 0.000 0.209 70 G C 0.287 175.207 174.900 0.034 0.000 1.411 70 G CA -0.601 44.527 45.100 0.046 0.000 0.917 70 G HN 0.116 nan 8.290 nan 0.000 0.570 71 Q N 1.729 121.563 119.800 0.057 0.000 2.394 71 Q HA 0.264 4.616 4.340 0.020 0.000 0.303 71 Q C 0.454 176.464 176.000 0.017 0.000 1.117 71 Q CA 0.359 56.184 55.803 0.036 0.000 0.966 71 Q CB 0.269 29.036 28.738 0.049 0.000 1.275 71 Q HN 0.459 nan 8.270 nan 0.000 0.429 72 K N 2.231 122.633 120.400 0.005 0.000 2.368 72 K HA 0.134 4.466 4.320 0.020 0.000 0.282 72 K C -0.037 176.558 176.600 -0.009 0.000 1.035 72 K CA 0.207 56.488 56.287 -0.010 0.000 0.973 72 K CB 0.505 32.997 32.500 -0.014 0.000 0.957 72 K HN 0.540 nan 8.250 nan 0.000 0.474 73 E N 1.380 121.568 120.200 -0.020 0.000 2.340 73 E HA 0.265 4.627 4.350 0.020 0.000 0.273 73 E C -1.172 175.407 176.600 -0.035 0.000 0.891 73 E CA -0.829 55.560 56.400 -0.018 0.000 0.757 73 E CB 2.138 31.831 29.700 -0.011 0.000 1.231 73 E HN 0.104 nan 8.360 nan 0.000 0.439 74 V N 4.190 124.084 119.914 -0.033 0.000 2.461 74 V HA 0.254 4.386 4.120 0.020 0.000 0.275 74 V C 0.274 176.340 176.094 -0.047 0.000 1.047 74 V CA 0.132 62.404 62.300 -0.047 0.000 0.955 74 V CB 1.052 32.848 31.823 -0.045 0.000 0.988 74 V HN 0.715 nan 8.190 nan 0.000 0.471 75 M N 5.405 124.966 119.600 -0.064 0.000 2.537 75 M HA 0.594 5.087 4.480 0.020 0.000 0.324 75 M C -0.266 175.995 176.300 -0.065 0.000 1.187 75 M CA -0.461 54.804 55.300 -0.058 0.000 0.993 75 M CB 1.692 34.237 32.600 -0.093 0.000 1.666 75 M HN 0.554 nan 8.290 nan 0.000 0.461 76 R N 1.687 122.154 120.500 -0.055 0.000 2.832 76 R HA 0.719 5.071 4.340 0.020 0.000 0.271 76 R C -1.745 174.478 176.300 -0.129 0.000 0.996 76 R CA -0.649 55.346 56.100 -0.175 0.000 0.977 76 R CB 2.029 32.214 30.300 -0.192 0.000 1.168 76 R HN 0.736 nan 8.270 nan 0.000 0.482 77 Y N -1.358 118.592 120.300 -0.584 0.000 2.713 77 Y HA 0.621 5.183 4.550 0.020 0.000 0.335 77 Y C -1.888 173.482 175.900 -0.884 0.000 1.222 77 Y CA -1.583 56.253 58.100 -0.440 0.000 1.061 77 Y CB 1.081 39.437 38.460 -0.175 0.000 1.314 77 Y HN 0.357 nan 8.280 nan 0.000 0.453 78 F N 1.646 121.740 119.950 0.240 0.000 2.518 78 F HA 0.570 5.109 4.527 0.020 0.000 0.323 78 F C -0.203 175.717 175.800 0.199 0.000 1.129 78 F CA -0.649 57.408 58.000 0.095 0.000 0.920 78 F CB 2.344 41.384 39.000 0.067 0.000 1.160 78 F HN 0.662 nan 8.300 nan 0.000 0.440 79 Q N 2.708 122.649 119.800 0.235 0.000 2.351 79 Q HA 0.567 4.919 4.340 0.020 0.000 0.273 79 Q C -1.317 174.783 176.000 0.166 0.000 1.077 79 Q CA -1.035 54.909 55.803 0.235 0.000 0.843 79 Q CB 2.290 31.171 28.738 0.237 0.000 1.367 79 Q HN 0.507 nan 8.270 nan 0.000 0.449 80 K N 3.055 123.547 120.400 0.152 0.000 2.739 80 K HA 0.133 4.465 4.320 0.020 0.000 0.288 80 K C -1.117 175.546 176.600 0.106 0.000 1.142 80 K CA 0.063 56.417 56.287 0.111 0.000 1.060 80 K CB 0.462 33.022 32.500 0.101 0.000 1.338 80 K HN 0.903 nan 8.250 nan 0.000 0.514 81 E N 0.569 120.823 120.200 0.091 0.000 3.009 81 E HA -0.251 4.111 4.350 0.020 0.000 0.298 81 E C 0.333 176.990 176.600 0.094 0.000 1.399 81 E CA 1.190 57.638 56.400 0.081 0.000 1.638 81 E CB -0.843 28.902 29.700 0.074 0.000 1.915 81 E HN 0.723 nan 8.360 nan 0.000 0.540 82 Q N 1.586 121.442 119.800 0.093 0.000 2.228 82 Q HA 0.334 4.686 4.340 0.020 0.000 0.211 82 Q C 0.319 176.394 176.000 0.126 0.000 0.890 82 Q CA 0.119 55.980 55.803 0.096 0.000 0.953 82 Q CB -0.186 28.601 28.738 0.081 0.000 1.053 82 Q HN 0.320 nan 8.270 nan 0.000 0.471 83 L N 0.976 122.290 121.223 0.151 0.000 2.341 83 L HA 0.833 5.185 4.340 0.020 0.000 0.278 83 L C -1.276 175.735 176.870 0.235 0.000 1.005 83 L CA -0.647 54.315 54.840 0.202 0.000 0.818 83 L CB 1.782 43.962 42.059 0.202 0.000 1.259 83 L HN 0.177 nan 8.230 nan 0.000 0.418 84 A N 5.267 128.254 122.820 0.278 0.000 2.479 84 A HA 0.911 5.243 4.320 0.020 0.000 0.296 84 A C -1.719 176.106 177.584 0.402 0.000 1.121 84 A CA -0.605 51.636 52.037 0.341 0.000 0.743 84 A CB 1.538 20.716 19.000 0.297 0.000 1.323 84 A HN 0.775 nan 8.150 nan 0.000 0.415 85 L N 0.618 122.130 121.223 0.481 0.000 2.518 85 L HA 0.842 5.194 4.340 0.020 0.000 0.257 85 L C -1.677 175.564 176.870 0.619 0.000 0.980 85 L CA -0.682 54.424 54.840 0.443 0.000 0.837 85 L CB 2.393 44.653 42.059 0.336 0.000 1.410 85 L HN 1.078 nan 8.230 nan 0.000 0.410 86 F N 0.032 120.156 119.950 0.289 0.000 2.769 86 F HA 0.511 5.050 4.527 0.020 0.000 0.313 86 F C -1.774 174.138 175.800 0.187 0.000 1.146 86 F CA -0.881 57.288 58.000 0.283 0.000 0.934 86 F CB 1.175 40.310 39.000 0.224 0.000 1.283 86 F HN 0.232 nan 8.300 nan 0.000 0.443 87 E N 1.868 122.279 120.200 0.352 0.000 2.151 87 E HA 0.345 4.707 4.350 0.020 0.000 0.275 87 E C 0.363 177.128 176.600 0.275 0.000 0.936 87 E CA -0.669 55.832 56.400 0.169 0.000 0.777 87 E CB 2.618 32.411 29.700 0.155 0.000 1.108 87 E HN 0.673 nan 8.360 nan 0.000 0.401 88 V N 2.397 122.399 119.914 0.146 0.000 2.759 88 V HA -0.230 3.902 4.120 0.020 0.000 0.256 88 V C 1.985 178.147 176.094 0.113 0.000 1.080 88 V CA 2.212 64.623 62.300 0.185 0.000 1.101 88 V CB -0.469 31.409 31.823 0.091 0.000 0.698 88 V HN 0.753 nan 8.190 nan 0.000 0.477 89 A N -0.169 122.699 122.820 0.080 0.000 2.066 89 A HA -0.227 4.106 4.320 0.020 0.000 0.218 89 A C 1.942 179.567 177.584 0.068 0.000 1.157 89 A CA 1.578 53.646 52.037 0.052 0.000 0.670 89 A CB -0.530 18.491 19.000 0.035 0.000 0.804 89 A HN 0.580 nan 8.150 nan 0.000 0.453 90 D N -1.294 119.172 120.400 0.110 0.000 2.351 90 D HA -0.079 4.573 4.640 0.020 0.000 0.216 90 D C 1.448 177.787 176.300 0.065 0.000 0.968 90 D CA 1.073 55.136 54.000 0.106 0.000 0.899 90 D CB 0.048 40.945 40.800 0.161 0.000 0.907 90 D HN 0.376 nan 8.370 nan 0.000 0.514 91 L N -1.299 119.956 121.223 0.053 0.000 2.588 91 L HA 0.258 4.610 4.340 0.020 0.000 0.194 91 L C 1.006 177.860 176.870 -0.027 0.000 1.070 91 L CA 0.525 55.370 54.840 0.008 0.000 0.852 91 L CB 0.515 42.575 42.059 0.002 0.000 1.199 91 L HN -0.099 nan 8.230 nan 0.000 0.486 92 V N 1.156 121.056 119.914 -0.023 0.000 3.085 92 V HA 0.450 4.582 4.120 0.020 0.000 0.345 92 V C 0.985 177.061 176.094 -0.030 0.000 1.397 92 V CA 0.065 62.328 62.300 -0.062 0.000 1.165 92 V CB -0.321 31.455 31.823 -0.078 0.000 1.153 92 V HN 0.361 nan 8.190 nan 0.000 0.495 93 G N -0.320 108.480 108.800 -0.001 0.000 2.491 93 G HA2 0.246 4.218 3.960 0.020 0.000 0.238 93 G HA3 0.246 4.218 3.960 0.020 0.000 0.238 93 G C 0.730 175.637 174.900 0.012 0.000 1.277 93 G CA -0.235 44.870 45.100 0.009 0.000 0.851 93 G HN 0.247 nan 8.290 nan 0.000 0.573 94 L N 2.451 123.682 121.223 0.013 0.000 2.093 94 L HA 0.098 4.450 4.340 0.020 0.000 0.208 94 L C 2.604 179.494 176.870 0.033 0.000 1.085 94 L CA 2.213 57.068 54.840 0.024 0.000 0.755 94 L CB -0.519 41.553 42.059 0.021 0.000 0.904 94 L HN 0.579 nan 8.230 nan 0.000 0.435 95 G N -0.394 108.424 108.800 0.029 0.000 3.135 95 G HA2 -0.106 3.866 3.960 0.020 0.000 0.208 95 G HA3 -0.106 3.866 3.960 0.020 0.000 0.208 95 G C 0.780 175.702 174.900 0.037 0.000 1.212 95 G CA 0.653 45.772 45.100 0.032 0.000 0.928 95 G HN 0.644 nan 8.290 nan 0.000 0.500 96 K N -0.799 119.626 120.400 0.042 0.000 2.850 96 K HA 0.330 4.662 4.320 0.020 0.000 0.175 96 K C -0.431 176.211 176.600 0.069 0.000 1.137 96 K CA -0.427 55.889 56.287 0.049 0.000 1.125 96 K CB 0.053 32.579 32.500 0.043 0.000 0.766 96 K HN 0.160 nan 8.250 nan 0.000 0.438 97 I N 3.510 124.126 120.570 0.076 0.000 2.542 97 I HA 0.276 4.458 4.170 0.020 0.000 0.278 97 I C -2.454 173.720 176.117 0.094 0.000 1.069 97 I CA -2.230 59.142 61.300 0.119 0.000 1.100 97 I CB 1.797 39.875 38.000 0.130 0.000 1.204 97 I HN 0.021 nan 8.210 nan 0.000 0.470 98 P HA -0.032 nan 4.420 nan 0.000 0.264 98 P C 1.198 178.526 177.300 0.047 0.000 1.183 98 P CA -0.166 62.963 63.100 0.048 0.000 0.763 98 P CB 0.735 32.453 31.700 0.030 0.000 0.807 99 L N 2.947 124.193 121.223 0.038 0.000 2.197 99 L HA -0.217 4.135 4.340 0.020 0.000 0.215 99 L C 1.935 178.820 176.870 0.025 0.000 1.095 99 L CA 2.146 57.008 54.840 0.036 0.000 0.764 99 L CB -2.249 39.827 42.059 0.029 0.000 0.897 99 L HN 0.430 nan 8.230 nan 0.000 0.436 100 E N 1.009 121.214 120.200 0.009 0.000 2.204 100 E HA -0.183 4.179 4.350 0.020 0.000 0.195 100 E C 0.519 177.104 176.600 -0.026 0.000 0.990 100 E CA 0.855 57.248 56.400 -0.012 0.000 0.821 100 E CB -0.248 29.436 29.700 -0.027 0.000 0.750 100 E HN 0.505 nan 8.360 nan 0.000 0.477 101 K N 1.155 121.547 120.400 -0.013 0.000 3.082 101 K HA 0.290 4.622 4.320 0.020 0.000 0.203 101 K C -0.451 176.224 176.600 0.126 0.000 1.177 101 K CA -0.170 56.102 56.287 -0.025 0.000 1.041 101 K CB 0.766 33.159 32.500 -0.179 0.000 1.312 101 K HN 0.031 nan 8.250 nan 0.000 0.526 102 R N 1.586 122.141 120.500 0.092 0.000 2.402 102 R HA 0.230 4.582 4.340 0.020 0.000 0.290 102 R C -0.507 175.848 176.300 0.091 0.000 1.321 102 R CA -0.396 55.770 56.100 0.109 0.000 1.283 102 R CB 0.603 30.950 30.300 0.080 0.000 1.111 102 R HN 0.044 nan 8.270 nan 0.000 0.578 103 N N 3.253 122.021 118.700 0.113 0.000 2.573 103 N HA 0.175 4.927 4.740 0.020 0.000 0.262 103 N C -1.919 173.632 175.510 0.068 0.000 1.029 103 N CA -2.002 51.097 53.050 0.081 0.000 0.882 103 N CB 1.805 40.338 38.487 0.077 0.000 1.204 103 N HN 0.162 nan 8.380 nan 0.000 0.519 104 P HA -0.065 nan 4.420 nan 0.000 0.229 104 P C 0.870 178.165 177.300 -0.008 0.000 1.150 104 P CA 0.759 63.867 63.100 0.013 0.000 0.765 104 P CB 0.516 32.222 31.700 0.010 0.000 0.783 105 L N -1.536 119.688 121.223 0.002 0.000 2.585 105 L HA 0.154 4.506 4.340 0.020 0.000 0.226 105 L C 2.354 179.212 176.870 -0.019 0.000 1.113 105 L CA 0.294 55.122 54.840 -0.020 0.000 0.876 105 L CB -0.384 41.667 42.059 -0.013 0.000 1.072 105 L HN -0.113 nan 8.230 nan 0.000 0.468 106 Q N 0.122 119.933 119.800 0.019 0.000 2.378 106 Q HA 0.295 4.648 4.340 0.020 0.000 0.216 106 Q C 0.809 176.827 176.000 0.031 0.000 0.892 106 Q CA 0.184 56.016 55.803 0.049 0.000 0.931 106 Q CB 1.142 29.953 28.738 0.121 0.000 1.086 106 Q HN 0.418 nan 8.270 nan 0.000 0.528 107 I N 2.316 122.868 120.570 -0.029 0.000 2.692 107 I HA -0.075 4.107 4.170 0.020 0.000 0.284 107 I C 0.419 176.434 176.117 -0.169 0.000 1.159 107 I CA 0.441 61.636 61.300 -0.176 0.000 1.423 107 I CB 0.477 38.363 38.000 -0.190 0.000 1.380 107 I HN -0.065 nan 8.210 nan 0.000 0.580 108 Q N 3.559 123.227 119.800 -0.221 0.000 2.274 108 Q HA 0.333 4.685 4.340 0.020 0.000 0.260 108 Q C 0.320 176.232 176.000 -0.147 0.000 0.974 108 Q CA -0.451 55.257 55.803 -0.159 0.000 0.876 108 Q CB 1.897 30.556 28.738 -0.131 0.000 1.297 108 Q HN 0.772 nan 8.270 nan 0.000 0.446 109 T N -2.489 112.004 114.554 -0.102 0.000 3.058 109 T HA 0.058 4.420 4.350 0.020 0.000 0.278 109 T C 1.260 175.936 174.700 -0.041 0.000 0.974 109 T CA -0.349 61.712 62.100 -0.066 0.000 0.893 109 T CB 0.064 68.909 68.868 -0.039 0.000 1.138 109 T HN 0.677 nan 8.240 nan 0.000 0.529 110 R N 1.860 122.331 120.500 -0.049 0.000 2.170 110 R HA -0.006 4.346 4.340 0.020 0.000 0.242 110 R C 2.384 178.659 176.300 -0.041 0.000 1.145 110 R CA 1.797 57.877 56.100 -0.032 0.000 0.984 110 R CB -1.461 28.820 30.300 -0.031 0.000 0.869 110 R HN 0.340 nan 8.270 nan 0.000 0.455 111 G N 1.730 110.497 108.800 -0.056 0.000 2.475 111 G HA2 -0.237 3.735 3.960 0.020 0.000 0.220 111 G HA3 -0.237 3.735 3.960 0.020 0.000 0.220 111 G C 1.455 176.305 174.900 -0.083 0.000 1.125 111 G CA 1.154 46.211 45.100 -0.072 0.000 0.755 111 G HN 0.348 nan 8.290 nan 0.000 0.565 112 I N 1.062 121.608 120.570 -0.040 0.000 2.252 112 I HA -0.061 4.121 4.170 0.020 0.000 0.245 112 I C 3.071 179.176 176.117 -0.019 0.000 1.102 112 I CA 0.947 62.246 61.300 -0.003 0.000 1.385 112 I CB -0.442 37.619 38.000 0.102 0.000 1.064 112 I HN 0.228 nan 8.210 nan 0.000 0.414 113 G N 0.534 109.326 108.800 -0.014 0.000 2.418 113 G HA2 -0.216 3.756 3.960 0.020 0.000 0.217 113 G HA3 -0.216 3.756 3.960 0.020 0.000 0.217 113 G C 1.500 176.333 174.900 -0.112 0.000 1.158 113 G CA 0.582 45.663 45.100 -0.031 0.000 0.771 113 G HN 0.425 nan 8.290 nan 0.000 0.545 114 E N -0.033 120.098 120.200 -0.115 0.000 2.077 114 E HA -0.048 4.314 4.350 0.020 0.000 0.193 114 E C 2.416 178.916 176.600 -0.167 0.000 0.989 114 E CA 0.435 56.752 56.400 -0.138 0.000 0.800 114 E CB -0.231 29.403 29.700 -0.110 0.000 0.746 114 E HN 0.352 nan 8.360 nan 0.000 0.452 115 L N 1.015 122.110 121.223 -0.213 0.000 2.042 115 L HA -0.215 4.137 4.340 0.020 0.000 0.210 115 L C 2.321 179.023 176.870 -0.280 0.000 1.076 115 L CA 1.237 55.879 54.840 -0.329 0.000 0.749 115 L CB -0.148 41.578 42.059 -0.556 0.000 0.893 115 L HN 0.197 nan 8.230 nan 0.000 0.432 116 I N -0.617 119.838 120.570 -0.192 0.000 2.179 116 I HA -0.330 3.852 4.170 0.020 0.000 0.242 116 I C 2.713 178.737 176.117 -0.154 0.000 1.088 116 I CA 1.185 62.417 61.300 -0.114 0.000 1.357 116 I CB -0.324 37.658 38.000 -0.029 0.000 1.051 116 I HN 0.234 nan 8.210 nan 0.000 0.409 117 R N -0.394 119.952 120.500 -0.258 0.000 2.091 117 R HA -0.231 4.122 4.340 0.020 0.000 0.238 117 R C 2.473 178.685 176.300 -0.147 0.000 1.136 117 R CA 1.572 57.462 56.100 -0.350 0.000 0.959 117 R CB -0.683 29.303 30.300 -0.523 0.000 0.856 117 R HN 0.498 nan 8.270 nan 0.000 0.437 118 H N 1.155 120.108 119.070 -0.195 0.000 2.387 118 H HA -0.062 4.506 4.556 0.020 0.000 0.299 118 H C 1.926 177.168 175.328 -0.143 0.000 1.090 118 H CA 1.381 57.339 56.048 -0.149 0.000 1.332 118 H CB 0.077 29.738 29.762 -0.169 0.000 1.386 118 H HN 0.155 nan 8.280 nan 0.000 0.516 119 L N 0.136 121.271 121.223 -0.147 0.000 2.093 119 L HA -0.145 4.207 4.340 0.020 0.000 0.208 119 L C 2.831 179.634 176.870 -0.112 0.000 1.085 119 L CA 0.845 55.590 54.840 -0.158 0.000 0.755 119 L CB -0.302 41.667 42.059 -0.149 0.000 0.904 119 L HN 0.220 nan 8.230 nan 0.000 0.435 120 I N -0.191 120.335 120.570 -0.072 0.000 2.202 120 I HA -0.271 3.911 4.170 0.020 0.000 0.242 120 I C 2.824 178.920 176.117 -0.035 0.000 1.091 120 I CA 1.542 62.835 61.300 -0.012 0.000 1.368 120 I CB -0.350 37.697 38.000 0.079 0.000 1.058 120 I HN 0.342 nan 8.210 nan 0.000 0.410 121 S N 0.369 116.025 115.700 -0.073 0.000 2.440 121 S HA -0.206 4.276 4.470 0.020 0.000 0.238 121 S C 1.738 176.258 174.600 -0.134 0.000 1.010 121 S CA 0.951 59.098 58.200 -0.089 0.000 0.972 121 S CB -0.296 62.830 63.200 -0.123 0.000 0.774 121 S HN 0.430 nan 8.310 nan 0.000 0.501 122 Q N 0.573 120.257 119.800 -0.194 0.000 2.365 122 Q HA 0.217 4.569 4.340 0.020 0.000 0.203 122 Q C -0.204 175.764 176.000 -0.053 0.000 0.929 122 Q CA 0.167 55.881 55.803 -0.148 0.000 0.948 122 Q CB -0.182 28.443 28.738 -0.189 0.000 1.043 122 Q HN 0.540 nan 8.270 nan 0.000 0.505 123 E N -0.067 120.111 120.200 -0.037 0.000 2.442 123 E HA -0.188 4.174 4.350 0.020 0.000 0.256 123 E C -0.790 175.820 176.600 0.017 0.000 1.095 123 E CA 0.372 56.769 56.400 -0.004 0.000 0.747 123 E CB -1.730 27.973 29.700 0.004 0.000 1.310 123 E HN 0.413 nan 8.360 nan 0.000 0.396 124 I N 0.882 121.461 120.570 0.015 0.000 2.336 124 I HA 0.136 4.318 4.170 0.020 0.000 0.292 124 I C 1.514 177.658 176.117 0.044 0.000 0.991 124 I CA -0.494 60.833 61.300 0.044 0.000 1.227 124 I CB 1.132 39.160 38.000 0.047 0.000 1.366 124 I HN -0.194 nan 8.210 nan 0.000 0.466 125 K N 4.282 124.724 120.400 0.069 0.000 2.348 125 K HA 0.224 4.556 4.320 0.020 0.000 0.194 125 K C -0.092 176.577 176.600 0.115 0.000 1.052 125 K CA 0.565 56.900 56.287 0.080 0.000 1.004 125 K CB 0.458 33.026 32.500 0.114 0.000 0.873 125 K HN 0.568 nan 8.250 nan 0.000 0.523 126 E N 1.164 121.425 120.200 0.102 0.000 2.186 126 E HA 0.351 4.714 4.350 0.020 0.000 0.255 126 E C -0.843 175.756 176.600 -0.001 0.000 0.881 126 E CA -0.195 56.224 56.400 0.032 0.000 0.752 126 E CB 1.580 31.357 29.700 0.127 0.000 1.176 126 E HN 0.006 nan 8.360 nan 0.000 0.421 127 I N 3.650 124.149 120.570 -0.118 0.000 2.390 127 I HA 0.240 4.422 4.170 0.020 0.000 0.283 127 I C -0.938 175.075 176.117 -0.173 0.000 1.016 127 I CA -0.771 60.518 61.300 -0.019 0.000 1.151 127 I CB 0.499 38.537 38.000 0.064 0.000 1.293 127 I HN 0.413 nan 8.210 nan 0.000 0.458 128 Y N 6.695 127.017 120.300 0.036 0.000 2.383 128 Y HA 0.469 5.031 4.550 0.020 0.000 0.344 128 Y C 0.311 176.098 175.900 -0.188 0.000 0.986 128 Y CA -0.420 57.658 58.100 -0.037 0.000 1.175 128 Y CB 0.796 39.255 38.460 -0.002 0.000 1.152 128 Y HN 0.367 nan 8.280 nan 0.000 0.511 129 I N 3.351 123.821 120.570 -0.166 0.000 2.354 129 I HA 0.419 4.601 4.170 0.020 0.000 0.292 129 I C 0.692 176.661 176.117 -0.246 0.000 0.989 129 I CA -0.674 60.357 61.300 -0.447 0.000 1.188 129 I CB 1.497 39.218 38.000 -0.464 0.000 1.342 129 I HN 0.732 nan 8.210 nan 0.000 0.457 130 G N 5.633 114.277 108.800 -0.261 0.000 2.356 130 G HA2 0.579 4.551 3.960 0.020 0.000 0.298 130 G HA3 0.579 4.551 3.960 0.020 0.000 0.298 130 G C -0.511 174.322 174.900 -0.111 0.000 1.145 130 G CA -0.207 44.820 45.100 -0.121 0.000 0.850 130 G HN 0.365 nan 8.290 nan 0.000 0.487 131 V N 0.908 120.775 119.914 -0.079 0.000 3.113 131 V HA 1.014 5.146 4.120 0.020 0.000 0.316 131 V C 0.737 176.784 176.094 -0.077 0.000 1.125 131 V CA 0.346 62.604 62.300 -0.069 0.000 1.026 131 V CB 1.364 33.145 31.823 -0.069 0.000 1.080 131 V HN 1.806 nan 8.190 nan 0.000 0.444 132 G N 0.246 108.989 108.800 -0.096 0.000 2.587 132 G HA2 0.478 4.450 3.960 0.020 0.000 0.686 132 G HA3 0.478 4.450 3.960 0.020 0.000 0.686 132 G C 0.581 175.430 174.900 -0.085 0.000 1.236 132 G CA -0.187 44.837 45.100 -0.127 0.000 0.820 132 G HN 2.204 nan 8.290 nan 0.000 0.645 133 G N -1.186 107.556 108.800 -0.095 0.000 2.166 133 G HA2 0.123 4.095 3.960 0.020 0.000 0.260 133 G HA3 0.123 4.095 3.960 0.020 0.000 0.260 133 G C 1.134 176.011 174.900 -0.039 0.000 0.986 133 G CA 1.847 46.918 45.100 -0.049 0.000 0.683 133 G HN 2.781 nan 8.290 nan 0.000 0.527 134 T N -2.870 111.646 114.554 -0.063 0.000 2.868 134 T HA 0.681 5.043 4.350 0.020 0.000 0.292 134 T C 1.170 175.852 174.700 -0.030 0.000 1.028 134 T CA 0.444 62.517 62.100 -0.044 0.000 1.059 134 T CB 1.988 70.824 68.868 -0.055 0.000 0.991 134 T HN 1.419 nan 8.240 nan 0.000 0.531 135 A N 1.333 124.142 122.820 -0.019 0.000 2.431 135 A HA 0.477 4.809 4.320 0.020 0.000 0.239 135 A C 1.117 178.696 177.584 -0.007 0.000 1.230 135 A CA -0.168 51.868 52.037 -0.001 0.000 0.928 135 A CB -0.212 18.796 19.000 0.013 0.000 1.006 135 A HN 1.034 nan 8.150 nan 0.000 0.520 136 S N 0.045 115.729 115.700 -0.026 0.000 2.651 136 S HA 0.576 5.058 4.470 0.020 0.000 0.291 136 S C -0.322 174.266 174.600 -0.020 0.000 1.141 136 S CA -0.718 57.462 58.200 -0.032 0.000 1.027 136 S CB 1.404 64.571 63.200 -0.055 0.000 1.043 136 S HN 0.172 nan 8.310 nan 0.000 0.530 137 N N 1.021 119.706 118.700 -0.025 0.000 2.697 137 N HA 0.111 4.863 4.740 0.020 0.000 0.253 137 N C -1.221 174.269 175.510 -0.033 0.000 1.604 137 N CA -0.180 52.857 53.050 -0.022 0.000 0.772 137 N CB 0.750 39.213 38.487 -0.039 0.000 1.267 137 N HN 0.848 nan 8.380 nan 0.000 0.510 138 D N -0.193 120.187 120.400 -0.034 0.000 2.559 138 D HA 0.173 4.825 4.640 0.020 0.000 0.234 138 D C 1.155 177.437 176.300 -0.030 0.000 1.226 138 D CA 0.033 53.990 54.000 -0.071 0.000 0.830 138 D CB -0.381 40.352 40.800 -0.113 0.000 1.028 138 D HN 0.427 nan 8.370 nan 0.000 0.492 139 G N 0.522 109.357 108.800 0.058 0.000 2.249 139 G HA2 -0.284 3.688 3.960 0.020 0.000 0.273 139 G HA3 -0.284 3.688 3.960 0.020 0.000 0.273 139 G C 1.257 176.349 174.900 0.321 0.000 0.995 139 G CA 0.935 46.157 45.100 0.203 0.000 0.671 139 G HN 1.496 nan 8.290 nan 0.000 0.539 140 G N -1.082 107.825 108.800 0.179 0.000 2.179 140 G HA2 -0.119 3.853 3.960 0.020 0.000 0.220 140 G HA3 -0.119 3.853 3.960 0.020 0.000 0.220 140 G C 1.192 176.210 174.900 0.197 0.000 0.990 140 G CA 0.851 46.100 45.100 0.249 0.000 0.646 140 G HN 1.736 nan 8.290 nan 0.000 0.517 141 I N -0.236 120.287 120.570 -0.079 0.000 2.423 141 I HA 0.175 4.357 4.170 0.020 0.000 0.254 141 I C 2.402 178.404 176.117 -0.191 0.000 1.151 141 I CA 2.184 63.274 61.300 -0.350 0.000 1.421 141 I CB -1.054 36.367 38.000 -0.965 0.000 1.079 141 I HN 0.197 nan 8.210 nan 0.000 0.431 142 G N 1.669 110.392 108.800 -0.128 0.000 2.422 142 G HA2 -0.123 3.849 3.960 0.020 0.000 0.218 142 G HA3 -0.123 3.849 3.960 0.020 0.000 0.218 142 G C 1.547 176.446 174.900 -0.002 0.000 1.146 142 G CA 0.983 46.037 45.100 -0.078 0.000 0.769 142 G HN 0.408 nan 8.290 nan 0.000 0.547 143 I N 1.755 122.363 120.570 0.062 0.000 2.315 143 I HA -0.056 4.126 4.170 0.020 0.000 0.248 143 I C 3.131 179.285 176.117 0.062 0.000 1.117 143 I CA 0.961 62.331 61.300 0.116 0.000 1.404 143 I CB -1.364 36.775 38.000 0.232 0.000 1.071 143 I HN 0.247 nan 8.210 nan 0.000 0.419 144 A N 1.344 124.106 122.820 -0.097 0.000 1.832 144 A HA -0.093 4.239 4.320 0.020 0.000 0.214 144 A C 2.630 180.161 177.584 -0.088 0.000 1.200 144 A CA 2.151 53.842 52.037 -0.577 0.000 0.610 144 A CB -1.093 17.337 19.000 -0.950 0.000 0.842 144 A HN 0.371 nan 8.150 nan 0.000 0.444 145 A N -0.571 122.332 122.820 0.138 0.000 1.917 145 A HA -0.001 4.331 4.320 0.020 0.000 0.219 145 A C 2.343 179.976 177.584 0.082 0.000 1.182 145 A CA 2.144 54.305 52.037 0.207 0.000 0.633 145 A CB -1.503 17.640 19.000 0.239 0.000 0.819 145 A HN 0.970 nan 8.150 nan 0.000 0.448 146 G N -1.325 107.499 108.800 0.041 0.000 2.625 146 G HA2 0.120 4.092 3.960 0.020 0.000 0.214 146 G HA3 0.120 4.092 3.960 0.020 0.000 0.214 146 G C 1.070 175.979 174.900 0.015 0.000 1.132 146 G CA 0.758 45.866 45.100 0.013 0.000 0.782 146 G HN 0.459 nan 8.290 nan 0.000 0.538 147 L N -0.824 120.441 121.223 0.070 0.000 2.906 147 L HA 0.384 4.736 4.340 0.020 0.000 0.255 147 L C 1.676 178.676 176.870 0.217 0.000 1.166 147 L CA 0.442 55.361 54.840 0.131 0.000 0.977 147 L CB 0.726 42.905 42.059 0.201 0.000 1.313 147 L HN 0.312 nan 8.230 nan 0.000 0.549 148 G N -1.426 107.465 108.800 0.152 0.000 2.909 148 G HA2 -0.243 3.729 3.960 0.020 0.000 0.198 148 G HA3 -0.243 3.729 3.960 0.020 0.000 0.198 148 G C -0.082 174.814 174.900 -0.007 0.000 1.124 148 G CA -0.677 44.469 45.100 0.076 0.000 0.796 148 G HN 0.016 nan 8.290 nan 0.000 0.489 149 Y N 2.929 123.112 120.300 -0.195 0.000 2.993 149 Y HA 0.349 4.911 4.550 0.020 0.000 0.340 149 Y C 1.240 176.835 175.900 -0.509 0.000 1.273 149 Y CA 0.950 58.812 58.100 -0.397 0.000 1.545 149 Y CB 0.256 38.369 38.460 -0.578 0.000 1.275 149 Y HN 0.369 nan 8.280 nan 0.000 0.617 150 Q N 2.851 122.346 119.800 -0.508 0.000 2.375 150 Q HA 0.594 4.946 4.340 0.020 0.000 0.271 150 Q C -1.574 173.955 176.000 -0.784 0.000 1.074 150 Q CA -0.872 54.636 55.803 -0.491 0.000 0.808 150 Q CB 2.207 30.794 28.738 -0.253 0.000 1.327 150 Q HN 0.463 nan 8.270 nan 0.000 0.441 151 F N 0.666 120.328 119.950 -0.479 0.000 2.538 151 F HA 0.648 5.187 4.527 0.021 0.000 0.325 151 F C -0.679 174.661 175.800 -0.765 0.000 1.066 151 F CA -0.866 56.883 58.000 -0.419 0.000 0.946 151 F CB 1.132 40.005 39.000 -0.212 0.000 1.199 151 F HN 0.386 nan 8.300 nan 0.000 0.473 152 Y N -0.350 120.066 120.300 0.193 0.000 2.571 152 Y HA 0.333 4.895 4.550 0.020 0.000 0.341 152 Y C -0.198 175.760 175.900 0.097 0.000 1.076 152 Y CA -1.542 56.623 58.100 0.108 0.000 1.029 152 Y CB 1.296 39.794 38.460 0.063 0.000 1.308 152 Y HN 0.611 nan 8.280 nan 0.000 0.461 153 D N -0.081 120.447 120.400 0.213 0.000 2.481 153 D HA 0.087 4.739 4.640 0.020 0.000 0.283 153 D C 0.410 176.783 176.300 0.120 0.000 1.192 153 D CA -0.266 53.815 54.000 0.135 0.000 1.100 153 D CB 0.435 41.286 40.800 0.086 0.000 1.166 153 D HN 0.512 nan 8.370 nan 0.000 0.584 154 E N -0.235 120.015 120.200 0.082 0.000 2.472 154 E HA -0.032 4.330 4.350 0.020 0.000 0.200 154 E C -0.198 176.435 176.600 0.055 0.000 1.046 154 E CA 0.764 57.202 56.400 0.063 0.000 0.871 154 E CB -0.034 29.695 29.700 0.048 0.000 0.806 154 E HN 0.353 nan 8.360 nan 0.000 0.533 155 D N -1.092 119.349 120.400 0.069 0.000 2.671 155 D HA 0.200 4.852 4.640 0.020 0.000 0.232 155 D C -0.044 176.311 176.300 0.090 0.000 1.114 155 D CA -0.669 53.366 54.000 0.058 0.000 0.858 155 D CB 1.652 42.482 40.800 0.050 0.000 1.544 155 D HN -0.039 nan 8.370 nan 0.000 0.471 156 G N 2.797 111.633 108.800 0.059 0.000 3.084 156 G HA2 -0.002 3.970 3.960 0.020 0.000 0.254 156 G HA3 -0.002 3.970 3.960 0.020 0.000 0.254 156 G C 0.167 175.178 174.900 0.184 0.000 0.834 156 G CA -0.179 44.966 45.100 0.074 0.000 1.999 156 G HN 0.312 nan 8.290 nan 0.000 0.611 157 N N 0.017 118.850 118.700 0.222 0.000 2.477 157 N HA 0.386 5.138 4.740 0.020 0.000 0.284 157 N C 1.317 176.942 175.510 0.191 0.000 1.182 157 N CA -0.052 53.102 53.050 0.172 0.000 0.949 157 N CB 1.661 40.206 38.487 0.096 0.000 1.204 157 N HN 0.051 nan 8.380 nan 0.000 0.526 158 A N 0.670 123.543 122.820 0.089 0.000 1.972 158 A HA -0.021 4.311 4.320 0.020 0.000 0.219 158 A C 0.698 178.236 177.584 -0.076 0.000 1.169 158 A CA 0.619 52.646 52.037 -0.017 0.000 0.635 158 A CB -0.658 18.342 19.000 -0.000 0.000 0.810 158 A HN 0.712 nan 8.150 nan 0.000 0.446 159 L N -0.425 120.783 121.223 -0.025 0.000 3.010 159 L HA -0.095 4.257 4.340 0.020 0.000 0.571 159 L C -2.249 174.575 176.870 -0.077 0.000 1.001 159 L CA -0.441 54.373 54.840 -0.044 0.000 1.301 159 L CB -0.868 41.168 42.059 -0.039 0.000 1.494 159 L HN 0.345 nan 8.230 nan 0.000 0.722 160 P HA 0.079 nan 4.420 nan 0.000 0.264 160 P C -0.241 176.967 177.300 -0.152 0.000 1.193 160 P CA -0.055 62.995 63.100 -0.083 0.000 0.763 160 P CB 0.898 32.564 31.700 -0.057 0.000 0.810 161 A N 3.843 126.571 122.820 -0.155 0.000 2.545 161 A HA 0.396 4.728 4.320 0.020 0.000 0.297 161 A C 0.865 178.314 177.584 -0.225 0.000 1.340 161 A CA -0.064 51.822 52.037 -0.251 0.000 1.016 161 A CB -1.442 17.461 19.000 -0.162 0.000 1.122 161 A HN 0.821 nan 8.150 nan 0.000 0.537 162 C N -0.698 118.440 119.300 -0.269 0.000 3.312 162 C HA 0.764 5.236 4.460 0.020 0.000 0.332 162 C C 1.392 176.246 174.990 -0.226 0.000 1.340 162 C CA -0.031 58.869 59.018 -0.198 0.000 1.265 162 C CB 1.145 28.815 27.740 -0.117 0.000 1.563 162 C HN 0.970 nan 8.230 nan 0.000 0.471 163 G N 0.013 108.714 108.800 -0.164 0.000 2.422 163 G HA2 -0.201 3.771 3.960 0.020 0.000 0.218 163 G HA3 -0.201 3.771 3.960 0.020 0.000 0.218 163 G C 1.266 176.092 174.900 -0.124 0.000 1.146 163 G CA 1.622 46.633 45.100 -0.148 0.000 0.769 163 G HN 1.031 nan 8.290 nan 0.000 0.547 164 Q N 0.910 120.656 119.800 -0.090 0.000 2.112 164 Q HA -0.117 4.235 4.340 0.020 0.000 0.206 164 Q C 2.675 178.627 176.000 -0.080 0.000 0.987 164 Q CA 2.062 57.827 55.803 -0.063 0.000 0.858 164 Q CB -0.425 28.288 28.738 -0.041 0.000 0.905 164 Q HN 0.403 nan 8.270 nan 0.000 0.420 165 S N -0.150 115.475 115.700 -0.124 0.000 2.423 165 S HA -0.068 4.414 4.470 0.020 0.000 0.231 165 S C 1.664 176.176 174.600 -0.147 0.000 1.014 165 S CA 0.819 58.936 58.200 -0.138 0.000 0.965 165 S CB -0.252 62.830 63.200 -0.197 0.000 0.785 165 S HN 0.395 nan 8.310 nan 0.000 0.495 166 L N 1.094 122.204 121.223 -0.189 0.000 2.263 166 L HA -0.155 4.197 4.340 0.020 0.000 0.216 166 L C 1.971 178.812 176.870 -0.049 0.000 1.111 166 L CA 0.873 55.617 54.840 -0.160 0.000 0.773 166 L CB -0.531 41.432 42.059 -0.160 0.000 0.906 166 L HN 0.353 nan 8.230 nan 0.000 0.439 167 L N -0.555 120.646 121.223 -0.037 0.000 2.056 167 L HA -0.159 4.193 4.340 0.020 0.000 0.207 167 L C 0.831 177.708 176.870 0.012 0.000 1.078 167 L CA 0.981 55.821 54.840 -0.001 0.000 0.749 167 L CB -0.323 41.734 42.059 -0.002 0.000 0.901 167 L HN 0.386 nan 8.230 nan 0.000 0.433 168 N N 0.979 119.679 118.700 -0.000 0.000 3.025 168 N HA 0.232 4.984 4.740 0.020 0.000 0.315 168 N C -0.763 174.765 175.510 0.031 0.000 1.511 168 N CA -0.090 52.971 53.050 0.019 0.000 1.097 168 N CB 1.024 39.519 38.487 0.013 0.000 1.395 168 N HN 0.058 nan 8.380 nan 0.000 0.511 169 L N 0.315 121.567 121.223 0.047 0.000 2.296 169 L HA 0.694 5.046 4.340 0.020 0.000 0.286 169 L C 0.417 177.363 176.870 0.126 0.000 1.023 169 L CA -0.157 54.737 54.840 0.090 0.000 0.812 169 L CB 1.527 43.640 42.059 0.090 0.000 1.223 169 L HN 0.201 nan 8.230 nan 0.000 0.421 170 A N 2.672 125.584 122.820 0.152 0.000 1.876 170 A HA 0.368 4.700 4.320 0.020 0.000 0.193 170 A C 0.486 178.170 177.584 0.166 0.000 1.883 170 A CA 0.473 52.594 52.037 0.140 0.000 1.052 170 A CB -0.222 18.843 19.000 0.109 0.000 1.049 170 A HN 0.577 nan 8.150 nan 0.000 0.615 171 S N 0.088 115.910 115.700 0.203 0.000 2.562 171 S HA 0.578 5.060 4.470 0.020 0.000 0.275 171 S C -0.958 173.849 174.600 0.344 0.000 1.281 171 S CA -0.254 58.078 58.200 0.221 0.000 1.045 171 S CB 0.868 64.163 63.200 0.158 0.000 0.962 171 S HN 0.632 nan 8.310 nan 0.000 0.503 172 V N 3.998 124.065 119.914 0.256 0.000 2.612 172 V HA 0.430 4.562 4.120 0.020 0.000 0.301 172 V C -0.504 175.659 176.094 0.115 0.000 1.059 172 V CA -0.795 61.622 62.300 0.195 0.000 0.886 172 V CB 1.980 33.904 31.823 0.168 0.000 1.007 172 V HN 0.853 nan 8.190 nan 0.000 0.426 173 S N 2.335 118.097 115.700 0.104 0.000 2.433 173 S HA 0.430 4.912 4.470 0.020 0.000 0.310 173 S C 0.653 175.140 174.600 -0.189 0.000 1.097 173 S CA -0.273 57.938 58.200 0.019 0.000 1.103 173 S CB 1.253 64.550 63.200 0.162 0.000 0.992 173 S HN 0.985 nan 8.310 nan 0.000 0.469 174 T N 0.267 114.675 114.554 -0.243 0.000 3.275 174 T HA 0.317 4.679 4.350 0.020 0.000 0.265 174 T C 0.654 175.119 174.700 -0.391 0.000 0.978 174 T CA -0.480 61.304 62.100 -0.527 0.000 0.923 174 T CB -0.070 68.545 68.868 -0.421 0.000 1.126 174 T HN 0.499 nan 8.240 nan 0.000 0.538 175 E N 2.807 122.853 120.200 -0.256 0.000 2.004 175 E HA -0.054 4.308 4.350 0.020 0.000 0.193 175 E C 1.179 177.676 176.600 -0.173 0.000 0.985 175 E CA 0.759 57.057 56.400 -0.170 0.000 0.832 175 E CB -0.123 29.515 29.700 -0.102 0.000 0.787 175 E HN 0.649 nan 8.360 nan 0.000 0.466 176 N N 2.887 121.502 118.700 -0.142 0.000 3.115 176 N HA -0.056 4.696 4.740 0.020 0.000 0.305 176 N C -0.335 175.112 175.510 -0.105 0.000 1.305 176 N CA 0.113 53.105 53.050 -0.097 0.000 1.154 176 N CB -0.180 38.277 38.487 -0.049 0.000 1.454 176 N HN 0.084 nan 8.380 nan 0.000 0.551 177 R N 0.366 120.755 120.500 -0.185 0.000 2.347 177 R HA 0.051 4.403 4.340 0.020 0.000 0.304 177 R C -0.725 175.604 176.300 0.049 0.000 1.072 177 R CA -0.655 55.364 56.100 -0.135 0.000 0.980 177 R CB -0.091 29.994 30.300 -0.357 0.000 0.986 177 R HN 0.237 nan 8.270 nan 0.000 0.448 178 Y N 3.000 123.328 120.300 0.046 0.000 2.610 178 Y HA 0.016 4.579 4.550 0.020 0.000 0.332 178 Y C -0.116 175.826 175.900 0.069 0.000 1.201 178 Y CA 0.770 58.901 58.100 0.051 0.000 1.465 178 Y CB 0.733 39.231 38.460 0.064 0.000 1.283 178 Y HN 0.501 nan 8.280 nan 0.000 0.563 179 K N 7.117 127.243 120.400 -0.457 0.000 2.265 179 K HA 0.302 4.634 4.320 0.020 0.000 0.267 179 K C -1.196 175.230 176.600 -0.290 0.000 0.994 179 K CA -0.800 55.339 56.287 -0.247 0.000 0.860 179 K CB 1.296 33.674 32.500 -0.204 0.000 1.099 179 K HN 0.537 nan 8.250 nan 0.000 0.448 180 I N 6.003 126.566 120.570 -0.011 0.000 2.416 180 I HA 0.078 4.260 4.170 0.020 0.000 0.288 180 I C -1.717 174.384 176.117 -0.027 0.000 1.051 180 I CA -1.954 59.380 61.300 0.056 0.000 1.375 180 I CB 0.338 38.406 38.000 0.113 0.000 1.407 180 I HN 0.405 nan 8.210 nan 0.000 0.516 181 P HA 0.003 nan 4.420 nan 0.000 0.266 181 P C 0.288 177.537 177.300 -0.084 0.000 1.195 181 P CA -0.121 62.941 63.100 -0.062 0.000 0.768 181 P CB 0.892 32.562 31.700 -0.051 0.000 0.838 182 E N 1.568 121.721 120.200 -0.079 0.000 2.265 182 E HA -0.183 4.179 4.350 0.020 0.000 0.196 182 E C 1.125 177.625 176.600 -0.166 0.000 0.996 182 E CA 1.284 57.629 56.400 -0.092 0.000 0.832 182 E CB -0.267 29.404 29.700 -0.047 0.000 0.756 182 E HN 0.486 nan 8.360 nan 0.000 0.491 183 D N -0.956 119.353 120.400 -0.152 0.000 2.328 183 D HA -0.031 4.621 4.640 0.020 0.000 0.226 183 D C -0.113 175.980 176.300 -0.344 0.000 1.066 183 D CA -0.015 53.883 54.000 -0.172 0.000 0.861 183 D CB 0.083 40.858 40.800 -0.041 0.000 0.912 183 D HN -0.064 nan 8.370 nan 0.000 0.521 184 V N 1.298 120.975 119.914 -0.395 0.000 2.398 184 V HA 0.235 4.367 4.120 0.020 0.000 0.286 184 V C -0.875 174.918 176.094 -0.501 0.000 1.026 184 V CA -0.729 61.376 62.300 -0.325 0.000 0.868 184 V CB 1.190 32.944 31.823 -0.115 0.000 0.982 184 V HN 0.157 nan 8.190 nan 0.000 0.443 185 H N 4.839 123.885 119.070 -0.041 0.000 2.551 185 H HA 0.596 5.164 4.556 0.020 0.000 0.321 185 H C -0.438 174.804 175.328 -0.144 0.000 1.028 185 H CA -0.394 55.605 56.048 -0.081 0.000 1.215 185 H CB 1.026 30.733 29.762 -0.092 0.000 1.414 185 H HN 0.498 nan 8.280 nan 0.000 0.480 186 I N 3.929 124.477 120.570 -0.038 0.000 2.354 186 I HA 0.409 4.591 4.170 0.020 0.000 0.292 186 I C -0.074 175.979 176.117 -0.107 0.000 0.989 186 I CA -0.538 60.712 61.300 -0.083 0.000 1.188 186 I CB 0.975 38.961 38.000 -0.023 0.000 1.342 186 I HN 0.450 nan 8.210 nan 0.000 0.457 187 R N 6.764 127.148 120.500 -0.193 0.000 2.561 187 R HA 0.634 4.986 4.340 0.020 0.000 0.297 187 R C -1.162 175.106 176.300 -0.052 0.000 0.969 187 R CA -0.841 55.187 56.100 -0.121 0.000 0.879 187 R CB 2.577 32.781 30.300 -0.160 0.000 1.178 187 R HN 0.534 nan 8.270 nan 0.000 0.445 188 I N 4.504 125.061 120.570 -0.022 0.000 2.312 188 I HA 0.226 4.408 4.170 0.020 0.000 0.290 188 I C 0.112 176.234 176.117 0.007 0.000 1.008 188 I CA -0.669 60.616 61.300 -0.025 0.000 1.226 188 I CB 1.128 39.108 38.000 -0.034 0.000 1.371 188 I HN 0.347 nan 8.210 nan 0.000 0.468 189 L N 6.712 127.944 121.223 0.015 0.000 2.385 189 L HA 0.435 4.787 4.340 0.020 0.000 0.281 189 L C 0.578 177.443 176.870 -0.008 0.000 1.106 189 L CA -0.185 54.667 54.840 0.020 0.000 0.856 189 L CB 0.194 42.263 42.059 0.017 0.000 1.186 189 L HN 0.649 nan 8.230 nan 0.000 0.453 190 A N 2.668 125.485 122.820 -0.005 0.000 2.312 190 A HA 0.492 4.824 4.320 0.020 0.000 0.326 190 A C 0.291 177.868 177.584 -0.012 0.000 1.172 190 A CA -0.609 51.420 52.037 -0.013 0.000 0.821 190 A CB 0.679 19.674 19.000 -0.007 0.000 1.166 190 A HN 0.796 nan 8.150 nan 0.000 0.493 191 D N 0.795 121.185 120.400 -0.018 0.000 2.469 191 D HA 0.234 4.886 4.640 0.020 0.000 0.215 191 D C -0.232 176.072 176.300 0.006 0.000 1.154 191 D CA 0.073 54.066 54.000 -0.011 0.000 0.832 191 D CB 0.380 41.166 40.800 -0.022 0.000 1.008 191 D HN 0.503 nan 8.370 nan 0.000 0.506 192 V N 0.341 120.263 119.914 0.015 0.000 3.077 192 V HA 0.352 4.484 4.120 0.020 0.000 0.299 192 V C -0.289 175.834 176.094 0.048 0.000 1.276 192 V CA -0.660 61.672 62.300 0.052 0.000 0.993 192 V CB 2.235 34.124 31.823 0.110 0.000 1.076 192 V HN 0.014 nan 8.190 nan 0.000 0.434 193 V N 1.754 121.700 119.914 0.052 0.000 3.249 193 V HA 0.474 4.606 4.120 0.020 0.000 0.338 193 V C 0.698 176.818 176.094 0.044 0.000 1.363 193 V CA 0.134 62.455 62.300 0.035 0.000 1.205 193 V CB -0.127 31.707 31.823 0.020 0.000 1.164 193 V HN 0.688 nan 8.190 nan 0.000 0.458 194 S N 4.663 120.415 115.700 0.088 0.000 2.525 194 S HA 0.262 4.744 4.470 0.020 0.000 0.285 194 S C -1.776 172.857 174.600 0.055 0.000 1.283 194 S CA -0.161 58.094 58.200 0.093 0.000 1.072 194 S CB 0.632 63.963 63.200 0.218 0.000 0.867 194 S HN 0.606 nan 8.310 nan 0.000 0.492 195 P HA 0.204 nan 4.420 nan 0.000 0.279 195 P C 0.808 178.093 177.300 -0.024 0.000 1.282 195 P CA -0.626 62.462 63.100 -0.021 0.000 0.788 195 P CB 0.757 32.434 31.700 -0.037 0.000 1.139 196 L N -0.326 120.848 121.223 -0.082 0.000 1.925 196 L HA -0.097 4.255 4.340 0.020 0.000 0.215 196 L C 1.293 178.141 176.870 -0.037 0.000 1.082 196 L CA 1.829 56.611 54.840 -0.097 0.000 0.764 196 L CB -0.712 41.187 42.059 -0.267 0.000 0.887 196 L HN 0.368 nan 8.230 nan 0.000 0.432 197 C N -0.688 118.582 119.300 -0.049 0.000 2.349 197 C HA 0.795 5.267 4.460 0.020 0.000 0.361 197 C C 0.514 175.479 174.990 -0.042 0.000 1.189 197 C CA -0.361 58.650 59.018 -0.012 0.000 2.155 197 C CB 0.404 28.146 27.740 0.003 0.000 2.336 197 C HN 0.738 nan 8.230 nan 0.000 0.540 198 G N 0.209 108.970 108.800 -0.065 0.000 2.423 198 G HA2 0.009 3.981 3.960 0.020 0.000 0.684 198 G HA3 0.009 3.981 3.960 0.020 0.000 0.684 198 G C 0.004 174.732 174.900 -0.287 0.000 1.309 198 G CA -0.437 44.545 45.100 -0.196 0.000 0.950 198 G HN 0.774 nan 8.290 nan 0.000 0.587 199 H N 0.136 118.998 119.070 -0.347 0.000 2.387 199 H HA -0.057 4.511 4.556 0.020 0.000 0.299 199 H C 2.460 177.664 175.328 -0.205 0.000 1.099 199 H CA 2.090 57.847 56.048 -0.484 0.000 1.315 199 H CB 0.187 29.744 29.762 -0.341 0.000 1.380 199 H HN 0.562 nan 8.280 nan 0.000 0.513 200 Q N 0.349 120.140 119.800 -0.015 0.000 2.280 200 Q HA 0.180 4.532 4.340 0.020 0.000 0.201 200 Q C 1.126 177.100 176.000 -0.044 0.000 0.890 200 Q CA -0.152 55.631 55.803 -0.033 0.000 0.947 200 Q CB 0.838 29.560 28.738 -0.026 0.000 1.081 200 Q HN 0.255 nan 8.270 nan 0.000 0.502 201 G N 0.155 108.943 108.800 -0.020 0.000 2.570 201 G HA2 0.229 4.201 3.960 0.020 0.000 0.276 201 G HA3 0.229 4.201 3.960 0.020 0.000 0.276 201 G C 0.820 175.725 174.900 0.007 0.000 1.346 201 G CA 0.155 45.258 45.100 0.005 0.000 1.034 201 G HN 0.232 nan 8.290 nan 0.000 0.512 202 A N -1.258 121.602 122.820 0.065 0.000 1.877 202 A HA -0.021 4.311 4.320 0.020 0.000 0.216 202 A C 2.474 180.072 177.584 0.024 0.000 1.186 202 A CA 2.487 54.612 52.037 0.148 0.000 0.620 202 A CB -1.000 18.089 19.000 0.150 0.000 0.822 202 A HN 0.567 nan 8.150 nan 0.000 0.443 203 T N -1.520 112.992 114.554 -0.069 0.000 2.821 203 T HA -0.113 4.249 4.350 0.020 0.000 0.267 203 T C 1.664 175.950 174.700 -0.691 0.000 1.046 203 T CA 1.696 63.598 62.100 -0.329 0.000 1.139 203 T CB -0.365 68.328 68.868 -0.292 0.000 0.871 203 T HN 0.554 nan 8.240 nan 0.000 0.454 204 Y N 1.204 121.278 120.300 -0.376 0.000 2.397 204 Y HA 0.033 4.595 4.550 0.020 0.000 0.292 204 Y C 2.895 178.696 175.900 -0.167 0.000 1.115 204 Y CA 0.729 58.706 58.100 -0.204 0.000 1.208 204 Y CB -0.357 38.130 38.460 0.044 0.000 1.046 204 Y HN 0.152 nan 8.280 nan 0.000 0.552 205 T N -0.850 113.580 114.554 -0.207 0.000 2.851 205 T HA -0.047 4.315 4.350 0.020 0.000 0.262 205 T C 0.827 175.111 174.700 -0.693 0.000 1.043 205 T CA 1.267 63.027 62.100 -0.566 0.000 1.140 205 T CB -0.302 67.926 68.868 -1.067 0.000 0.872 205 T HN 0.207 nan 8.240 nan 0.000 0.446 206 F N 0.061 119.998 119.950 -0.022 0.000 2.729 206 F HA 0.449 4.987 4.527 0.018 0.000 0.315 206 F C 2.130 177.897 175.800 -0.056 0.000 1.102 206 F CA -0.794 57.195 58.000 -0.018 0.000 1.204 206 F CB -0.043 38.946 39.000 -0.019 0.000 1.052 206 F HN 0.122 nan 8.300 nan 0.000 0.551 207 G N 0.747 109.490 108.800 -0.095 0.000 2.408 207 G HA2 -0.225 3.747 3.960 0.020 0.000 0.217 207 G HA3 -0.225 3.747 3.960 0.020 0.000 0.217 207 G C 1.726 176.712 174.900 0.145 0.000 1.150 207 G CA 0.692 45.673 45.100 -0.198 0.000 0.776 207 G HN 0.255 nan 8.290 nan 0.000 0.542 208 K N 0.744 121.359 120.400 0.359 0.000 2.002 208 K HA -0.164 4.168 4.320 0.020 0.000 0.209 208 K C 2.750 179.455 176.600 0.175 0.000 1.048 208 K CA 1.605 58.088 56.287 0.326 0.000 0.930 208 K CB -0.295 32.366 32.500 0.269 0.000 0.714 208 K HN 0.537 nan 8.250 nan 0.000 0.438 209 Q N 1.100 120.993 119.800 0.155 0.000 2.308 209 Q HA -0.180 4.172 4.340 0.020 0.000 0.209 209 Q C -0.111 175.948 176.000 0.099 0.000 0.985 209 Q CA 1.521 57.396 55.803 0.121 0.000 0.881 209 Q CB -0.294 28.526 28.738 0.137 0.000 0.917 209 Q HN 0.256 nan 8.270 nan 0.000 0.443 210 K N -0.132 120.330 120.400 0.103 0.000 2.901 210 K HA 0.454 4.786 4.320 0.020 0.000 0.199 210 K C 0.086 176.734 176.600 0.079 0.000 1.140 210 K CA -0.177 56.158 56.287 0.079 0.000 1.030 210 K CB 0.554 33.091 32.500 0.063 0.000 1.437 210 K HN 0.193 nan 8.250 nan 0.000 0.552 211 G N 1.655 110.505 108.800 0.083 0.000 2.356 211 G HA2 -0.266 3.706 3.960 0.020 0.000 0.296 211 G HA3 -0.266 3.706 3.960 0.020 0.000 0.296 211 G C -0.537 174.419 174.900 0.093 0.000 1.022 211 G CA 0.267 45.414 45.100 0.078 0.000 0.961 211 G HN 0.508 nan 8.290 nan 0.000 0.510 212 L N 0.883 122.193 121.223 0.146 0.000 2.372 212 L HA 0.576 4.928 4.340 0.020 0.000 0.274 212 L C -0.071 176.956 176.870 0.262 0.000 0.988 212 L CA -1.120 53.846 54.840 0.209 0.000 0.833 212 L CB 1.465 43.660 42.059 0.228 0.000 1.236 212 L HN 0.309 nan 8.230 nan 0.000 0.410 213 D N 2.082 122.548 120.400 0.109 0.000 2.425 213 D HA 0.079 4.731 4.640 0.020 0.000 0.247 213 D C 0.890 177.042 176.300 -0.247 0.000 1.147 213 D CA -0.034 53.937 54.000 -0.048 0.000 0.879 213 D CB 0.922 41.698 40.800 -0.040 0.000 1.179 213 D HN 0.449 nan 8.370 nan 0.000 0.456 214 S N 1.417 116.719 115.700 -0.665 0.000 2.423 214 S HA -0.264 4.218 4.470 0.020 0.000 0.238 214 S C 2.012 176.269 174.600 -0.572 0.000 1.028 214 S CA 1.600 59.033 58.200 -1.278 0.000 1.000 214 S CB -0.763 61.928 63.200 -0.847 0.000 0.797 214 S HN 0.834 nan 8.310 nan 0.000 0.487 215 T N 0.449 114.852 114.554 -0.251 0.000 2.746 215 T HA -0.026 4.336 4.350 0.020 0.000 0.267 215 T C 1.635 176.331 174.700 -0.007 0.000 1.039 215 T CA 1.046 63.090 62.100 -0.094 0.000 1.142 215 T CB -0.312 68.523 68.868 -0.055 0.000 0.866 215 T HN 0.217 nan 8.240 nan 0.000 0.444 216 M N -0.008 119.620 119.600 0.047 0.000 2.492 216 M HA 0.209 4.701 4.480 0.020 0.000 0.262 216 M C 1.681 178.080 176.300 0.165 0.000 1.090 216 M CA 0.281 55.643 55.300 0.104 0.000 1.110 216 M CB -1.313 31.349 32.600 0.102 0.000 1.407 216 M HN 0.173 nan 8.290 nan 0.000 0.470 217 F N 1.640 121.479 119.950 -0.186 0.000 2.015 217 F HA -0.267 4.272 4.527 0.019 0.000 0.297 217 F C 2.604 178.240 175.800 -0.273 0.000 1.141 217 F CA 1.786 59.551 58.000 -0.391 0.000 1.192 217 F CB -1.369 37.171 39.000 -0.766 0.000 0.957 217 F HN 0.285 nan 8.300 nan 0.000 0.491 218 E N 0.691 120.958 120.200 0.113 0.000 2.219 218 E HA -0.164 4.198 4.350 0.020 0.000 0.198 218 E C 2.051 178.742 176.600 0.152 0.000 0.998 218 E CA 1.414 57.961 56.400 0.245 0.000 0.818 218 E CB -0.058 29.788 29.700 0.244 0.000 0.741 218 E HN 0.283 nan 8.360 nan 0.000 0.477 219 V N 0.008 119.982 119.914 0.101 0.000 2.374 219 V HA -0.135 3.997 4.120 0.020 0.000 0.241 219 V C 2.621 178.753 176.094 0.064 0.000 1.034 219 V CA 1.037 63.383 62.300 0.076 0.000 1.037 219 V CB -0.319 31.539 31.823 0.059 0.000 0.682 219 V HN 0.060 nan 8.190 nan 0.000 0.463 220 V N 1.207 121.148 119.914 0.045 0.000 2.407 220 V HA -0.284 3.848 4.120 0.020 0.000 0.248 220 V C 2.354 178.471 176.094 0.039 0.000 1.055 220 V CA 2.445 64.759 62.300 0.023 0.000 1.049 220 V CB -0.746 31.068 31.823 -0.015 0.000 0.662 220 V HN 0.683 nan 8.190 nan 0.000 0.455 221 D N -0.509 119.921 120.400 0.050 0.000 2.218 221 D HA -0.222 4.430 4.640 0.020 0.000 0.204 221 D C 2.103 178.467 176.300 0.107 0.000 0.976 221 D CA 1.174 55.231 54.000 0.095 0.000 0.853 221 D CB 0.002 40.927 40.800 0.208 0.000 0.939 221 D HN 0.404 nan 8.370 nan 0.000 0.481 222 Q N -0.064 119.797 119.800 0.102 0.000 2.096 222 Q HA 0.136 4.488 4.340 0.020 0.000 0.197 222 Q C 1.934 177.998 176.000 0.106 0.000 0.964 222 Q CA 1.734 57.593 55.803 0.094 0.000 0.838 222 Q CB -0.600 28.188 28.738 0.083 0.000 0.906 222 Q HN 0.270 nan 8.270 nan 0.000 0.444 223 A N 0.143 123.022 122.820 0.099 0.000 1.930 223 A HA -0.105 4.227 4.320 0.020 0.000 0.217 223 A C 2.080 179.768 177.584 0.173 0.000 1.175 223 A CA 1.290 53.392 52.037 0.109 0.000 0.627 223 A CB -0.680 18.358 19.000 0.063 0.000 0.815 223 A HN 0.465 nan 8.150 nan 0.000 0.443 224 I N -0.834 119.845 120.570 0.181 0.000 2.286 224 I HA -0.289 3.893 4.170 0.020 0.000 0.248 224 I C 2.785 179.141 176.117 0.399 0.000 1.115 224 I CA 1.657 63.140 61.300 0.305 0.000 1.392 224 I CB -0.329 37.814 38.000 0.237 0.000 1.065 224 I HN 0.503 nan 8.210 nan 0.000 0.418 225 Q N 0.889 120.835 119.800 0.244 0.000 2.050 225 Q HA -0.238 4.114 4.340 0.020 0.000 0.202 225 Q C 1.744 177.871 176.000 0.212 0.000 0.980 225 Q CA 1.936 57.859 55.803 0.200 0.000 0.840 225 Q CB 0.072 28.876 28.738 0.110 0.000 0.898 225 Q HN 0.482 nan 8.270 nan 0.000 0.424 226 D N 0.185 120.700 120.400 0.192 0.000 2.123 226 D HA -0.183 4.469 4.640 0.020 0.000 0.196 226 D C 1.643 178.066 176.300 0.206 0.000 0.992 226 D CA 0.878 54.980 54.000 0.169 0.000 0.833 226 D CB -0.598 40.293 40.800 0.151 0.000 0.954 226 D HN 0.266 nan 8.370 nan 0.000 0.455 227 F N 1.078 121.102 119.950 0.122 0.000 2.091 227 F HA -0.290 4.249 4.527 0.020 0.000 0.299 227 F C 2.086 177.913 175.800 0.046 0.000 1.103 227 F CA 1.371 59.419 58.000 0.079 0.000 1.228 227 F CB -0.724 38.296 39.000 0.033 0.000 0.984 227 F HN -0.071 nan 8.300 nan 0.000 0.477 228 Y N 0.735 120.905 120.300 -0.217 0.000 2.337 228 Y HA -0.088 4.474 4.550 0.020 0.000 0.293 228 Y C 2.457 178.266 175.900 -0.152 0.000 1.123 228 Y CA 1.334 59.250 58.100 -0.307 0.000 1.201 228 Y CB -0.545 37.833 38.460 -0.137 0.000 1.011 228 Y HN 0.058 nan 8.280 nan 0.000 0.545 229 E N 0.653 120.904 120.200 0.084 0.000 2.130 229 E HA -0.229 4.133 4.350 0.020 0.000 0.196 229 E C 1.769 178.384 176.600 0.025 0.000 0.998 229 E CA 1.404 57.838 56.400 0.058 0.000 0.806 229 E CB -0.147 29.594 29.700 0.069 0.000 0.738 229 E HN 0.564 nan 8.360 nan 0.000 0.459 230 K N 0.167 120.567 120.400 -0.001 0.000 2.044 230 K HA -0.051 4.281 4.320 0.020 0.000 0.204 230 K C 2.412 179.000 176.600 -0.020 0.000 1.045 230 K CA 1.341 57.632 56.287 0.005 0.000 0.951 230 K CB 0.018 32.545 32.500 0.046 0.000 0.738 230 K HN 0.088 nan 8.250 nan 0.000 0.443 231 V N -2.837 117.006 119.914 -0.119 0.000 2.492 231 V HA 0.098 4.230 4.120 0.020 0.000 0.241 231 V C 0.871 176.964 176.094 -0.002 0.000 1.041 231 V CA 0.590 62.859 62.300 -0.051 0.000 1.057 231 V CB 0.648 32.404 31.823 -0.110 0.000 0.711 231 V HN 0.080 nan 8.190 nan 0.000 0.468 232 S N 1.769 117.437 115.700 -0.054 0.000 2.413 232 S HA 0.444 4.926 4.470 0.020 0.000 0.170 232 S C -1.772 172.887 174.600 0.098 0.000 1.294 232 S CA -0.535 57.684 58.200 0.031 0.000 1.201 232 S CB 1.441 64.637 63.200 -0.007 0.000 1.328 232 S HN 0.416 nan 8.310 nan 0.000 0.418 233 P HA 0.017 nan 4.420 nan 0.000 0.223 233 P C 1.240 178.545 177.300 0.009 0.000 1.151 233 P CA 0.712 63.839 63.100 0.045 0.000 0.787 233 P CB 0.120 31.837 31.700 0.029 0.000 0.788 234 A N 0.012 122.832 122.820 0.000 0.000 2.067 234 A HA -0.073 4.259 4.320 0.020 0.000 0.219 234 A C 2.140 179.692 177.584 -0.053 0.000 1.158 234 A CA 1.739 53.763 52.037 -0.022 0.000 0.661 234 A CB -1.659 17.331 19.000 -0.017 0.000 0.801 234 A HN 0.199 nan 8.150 nan 0.000 0.452 235 T N 0.434 114.947 114.554 -0.068 0.000 2.951 235 T HA 0.015 4.377 4.350 0.020 0.000 0.268 235 T C 1.558 176.118 174.700 -0.233 0.000 1.073 235 T CA 0.873 62.882 62.100 -0.153 0.000 1.134 235 T CB -0.301 68.460 68.868 -0.178 0.000 0.884 235 T HN 0.404 nan 8.240 nan 0.000 0.479 236 L N 0.380 121.479 121.223 -0.207 0.000 2.450 236 L HA -0.019 4.334 4.340 0.020 0.000 0.224 236 L C 2.244 179.040 176.870 -0.122 0.000 1.149 236 L CA 1.122 55.846 54.840 -0.193 0.000 0.816 236 L CB -0.369 41.625 42.059 -0.109 0.000 0.932 236 L HN 0.263 nan 8.230 nan 0.000 0.449 237 K N -0.414 119.928 120.400 -0.096 0.000 2.352 237 K HA 0.189 4.521 4.320 0.020 0.000 0.194 237 K C 0.517 177.078 176.600 -0.064 0.000 1.038 237 K CA -0.172 56.075 56.287 -0.066 0.000 1.023 237 K CB 0.382 32.855 32.500 -0.046 0.000 0.840 237 K HN 0.161 nan 8.250 nan 0.000 0.519 238 L N 2.389 123.563 121.223 -0.081 0.000 2.540 238 L HA -0.084 4.268 4.340 0.020 0.000 0.276 238 L C 1.374 178.211 176.870 -0.056 0.000 1.212 238 L CA -0.259 54.540 54.840 -0.068 0.000 0.893 238 L CB 0.239 42.248 42.059 -0.084 0.000 1.138 238 L HN -0.004 nan 8.230 nan 0.000 0.491 239 K N 3.259 123.638 120.400 -0.036 0.000 1.971 239 K HA -0.138 4.194 4.320 0.020 0.000 0.221 239 K C 1.536 178.128 176.600 -0.014 0.000 1.050 239 K CA 1.863 58.138 56.287 -0.022 0.000 0.967 239 K CB -0.519 31.974 32.500 -0.012 0.000 0.733 239 K HN 0.830 nan 8.250 nan 0.000 0.445 240 G N -1.001 107.792 108.800 -0.011 0.000 3.379 240 G HA2 0.242 4.215 3.960 0.020 0.000 0.253 240 G HA3 0.242 4.215 3.960 0.020 0.000 0.253 240 G C 0.829 175.723 174.900 -0.010 0.000 1.262 240 G CA 0.413 45.514 45.100 0.001 0.000 0.959 240 G HN 0.344 nan 8.290 nan 0.000 0.524 241 A N 0.035 122.835 122.820 -0.034 0.000 2.216 241 A HA 0.231 4.563 4.320 0.020 0.000 0.214 241 A C 2.360 179.927 177.584 -0.029 0.000 1.160 241 A CA 1.398 53.401 52.037 -0.057 0.000 0.725 241 A CB -0.093 18.831 19.000 -0.127 0.000 0.784 241 A HN 0.432 nan 8.150 nan 0.000 0.472 242 G N -0.446 108.364 108.800 0.016 0.000 2.551 242 G HA2 0.322 4.294 3.960 0.020 0.000 0.216 242 G HA3 0.322 4.294 3.960 0.020 0.000 0.216 242 G C 0.843 175.794 174.900 0.085 0.000 1.137 242 G CA 0.502 45.649 45.100 0.079 0.000 0.798 242 G HN 0.793 nan 8.290 nan 0.000 0.536 243 A N 0.031 122.863 122.820 0.021 0.000 2.565 243 A HA 0.456 4.789 4.320 0.020 0.000 0.237 243 A C 1.666 179.201 177.584 -0.083 0.000 1.053 243 A CA 0.970 52.956 52.037 -0.085 0.000 0.755 243 A CB -0.464 18.489 19.000 -0.079 0.000 0.980 243 A HN 1.785 nan 8.150 nan 0.000 0.506 244 G N 1.105 109.815 108.800 -0.151 0.000 2.198 244 G HA2 0.188 4.160 3.960 0.020 0.000 0.257 244 G HA3 0.188 4.160 3.960 0.020 0.000 0.257 244 G C 1.545 176.423 174.900 -0.037 0.000 1.042 244 G CA 0.886 45.932 45.100 -0.090 0.000 0.791 244 G HN 2.849 nan 8.290 nan 0.000 0.502 245 G N -1.362 107.426 108.800 -0.021 0.000 2.258 245 G HA2 0.266 4.238 3.960 0.020 0.000 0.274 245 G HA3 0.266 4.238 3.960 0.020 0.000 0.274 245 G C 1.878 176.810 174.900 0.052 0.000 1.021 245 G CA 1.055 46.176 45.100 0.035 0.000 0.798 245 G HN 2.690 nan 8.290 nan 0.000 0.507 246 G N -1.480 107.356 108.800 0.059 0.000 2.201 246 G HA2 -0.250 3.722 3.960 0.020 0.000 0.212 246 G HA3 -0.250 3.722 3.960 0.020 0.000 0.212 246 G C 1.276 176.245 174.900 0.114 0.000 0.994 246 G CA 0.549 45.707 45.100 0.096 0.000 0.644 246 G HN 0.972 nan 8.290 nan 0.000 0.508 247 I N 1.344 121.957 120.570 0.072 0.000 2.226 247 I HA -0.126 4.056 4.170 0.020 0.000 0.245 247 I C 3.187 179.342 176.117 0.063 0.000 1.100 247 I CA 1.745 63.091 61.300 0.076 0.000 1.374 247 I CB -0.411 37.613 38.000 0.040 0.000 1.057 247 I HN 0.356 nan 8.210 nan 0.000 0.413 248 A N 0.998 123.833 122.820 0.025 0.000 1.908 248 A HA -0.181 4.151 4.320 0.020 0.000 0.218 248 A C 2.431 180.017 177.584 0.002 0.000 1.181 248 A CA 2.129 54.167 52.037 0.002 0.000 0.627 248 A CB -1.471 17.519 19.000 -0.017 0.000 0.818 248 A HN 0.471 nan 8.150 nan 0.000 0.445 249 G N -0.728 108.077 108.800 0.008 0.000 2.433 249 G HA2 0.031 4.004 3.960 0.020 0.000 0.216 249 G HA3 0.031 4.004 3.960 0.020 0.000 0.216 249 G C 1.609 176.521 174.900 0.021 0.000 1.186 249 G CA 1.246 46.331 45.100 -0.024 0.000 0.779 249 G HN 0.785 nan 8.290 nan 0.000 0.543 250 G N 0.938 109.845 108.800 0.179 0.000 2.503 250 G HA2 -0.225 3.747 3.960 0.020 0.000 0.221 250 G HA3 -0.225 3.747 3.960 0.020 0.000 0.221 250 G C 1.778 176.715 174.900 0.060 0.000 1.131 250 G CA 0.925 46.160 45.100 0.224 0.000 0.756 250 G HN 0.439 nan 8.290 nan 0.000 0.572 251 L N -0.303 120.956 121.223 0.059 0.000 2.291 251 L HA -0.018 4.334 4.340 0.020 0.000 0.214 251 L C 2.715 179.569 176.870 -0.026 0.000 1.120 251 L CA 0.321 55.187 54.840 0.044 0.000 0.799 251 L CB -0.179 41.905 42.059 0.041 0.000 0.925 251 L HN 0.269 nan 8.230 nan 0.000 0.446 252 C N -0.853 118.393 119.300 -0.090 0.000 2.504 252 C HA 0.145 4.617 4.460 0.020 0.000 0.279 252 C C 2.875 177.761 174.990 -0.175 0.000 1.358 252 C CA 0.531 59.487 59.018 -0.103 0.000 1.747 252 C CB -0.535 27.149 27.740 -0.094 0.000 2.037 252 C HN 0.573 nan 8.230 nan 0.000 0.503 253 A N -0.821 121.766 122.820 -0.389 0.000 2.081 253 A HA 0.273 4.606 4.320 0.020 0.000 0.214 253 A C 1.435 178.662 177.584 -0.595 0.000 1.158 253 A CA 0.864 52.542 52.037 -0.598 0.000 0.724 253 A CB -0.339 18.097 19.000 -0.941 0.000 0.826 253 A HN 0.607 nan 8.150 nan 0.000 0.463 254 F N -2.543 117.410 119.950 0.006 0.000 2.784 254 F HA 0.427 4.966 4.527 0.020 0.000 0.323 254 F C 1.714 177.560 175.800 0.077 0.000 1.085 254 F CA 0.432 58.429 58.000 -0.005 0.000 1.196 254 F CB 0.747 39.654 39.000 -0.154 0.000 1.053 254 F HN 0.155 nan 8.300 nan 0.000 0.578 255 A N -0.555 122.362 122.820 0.162 0.000 2.545 255 A HA 0.245 4.577 4.320 0.020 0.000 0.263 255 A C 0.793 178.423 177.584 0.076 0.000 1.202 255 A CA -0.096 52.026 52.037 0.141 0.000 0.959 255 A CB 0.061 19.135 19.000 0.124 0.000 1.124 255 A HN 0.126 nan 8.150 nan 0.000 0.543 256 Q N -1.260 118.567 119.800 0.043 0.000 2.437 256 Q HA -0.248 4.104 4.340 0.020 0.000 0.274 256 Q C 0.410 176.412 176.000 0.003 0.000 1.165 256 Q CA 1.021 56.833 55.803 0.015 0.000 0.925 256 Q CB -2.823 25.929 28.738 0.023 0.000 1.327 256 Q HN 1.114 nan 8.270 nan 0.000 0.505 257 A N 0.510 123.329 122.820 -0.002 0.000 2.287 257 A HA 0.680 5.012 4.320 0.020 0.000 0.273 257 A C 0.603 178.177 177.584 -0.017 0.000 1.091 257 A CA 0.352 52.383 52.037 -0.009 0.000 0.817 257 A CB 0.762 19.758 19.000 -0.008 0.000 1.069 257 A HN 0.510 nan 8.150 nan 0.000 0.492 258 S N -0.062 115.629 115.700 -0.015 0.000 2.542 258 S HA 0.711 5.193 4.470 0.020 0.000 0.293 258 S C -0.623 173.970 174.600 -0.012 0.000 1.089 258 S CA -0.611 57.582 58.200 -0.012 0.000 0.961 258 S CB 1.061 64.261 63.200 -0.001 0.000 1.062 258 S HN 0.549 nan 8.310 nan 0.000 0.483 259 I N 2.624 123.188 120.570 -0.011 0.000 2.304 259 I HA 0.498 4.680 4.170 0.020 0.000 0.291 259 I C 0.017 176.136 176.117 0.004 0.000 1.018 259 I CA -0.975 60.321 61.300 -0.007 0.000 1.260 259 I CB 0.947 38.938 38.000 -0.014 0.000 1.390 259 I HN 0.623 nan 8.210 nan 0.000 0.475 260 V N 1.912 121.836 119.914 0.017 0.000 3.103 260 V HA 0.499 4.631 4.120 0.020 0.000 0.318 260 V C 0.438 176.546 176.094 0.023 0.000 1.114 260 V CA -0.950 61.366 62.300 0.027 0.000 1.020 260 V CB 1.702 33.555 31.823 0.050 0.000 1.085 260 V HN 0.743 nan 8.190 nan 0.000 0.446 261 S N 1.292 117.004 115.700 0.020 0.000 2.670 261 S HA 0.165 4.647 4.470 0.020 0.000 0.308 261 S C 1.529 176.134 174.600 0.008 0.000 1.232 261 S CA 0.367 58.573 58.200 0.010 0.000 1.126 261 S CB -0.065 63.139 63.200 0.006 0.000 0.897 261 S HN 1.570 nan 8.310 nan 0.000 0.508 262 G N 5.163 113.963 108.800 0.000 0.000 2.440 262 G HA2 -0.201 3.771 3.960 0.020 0.000 0.218 262 G HA3 -0.201 3.771 3.960 0.020 0.000 0.218 262 G C 1.217 176.105 174.900 -0.021 0.000 1.154 262 G CA 1.033 46.129 45.100 -0.007 0.000 0.767 262 G HN 0.735 nan 8.290 nan 0.000 0.552 263 I N 0.940 121.493 120.570 -0.028 0.000 2.193 263 I HA -0.024 4.158 4.170 0.020 0.000 0.240 263 I C 2.084 178.167 176.117 -0.055 0.000 1.084 263 I CA 1.254 62.525 61.300 -0.048 0.000 1.365 263 I CB -0.346 37.621 38.000 -0.055 0.000 1.064 263 I HN 0.046 nan 8.210 nan 0.000 0.410 264 D N -0.036 120.341 120.400 -0.037 0.000 2.133 264 D HA -0.194 4.458 4.640 0.020 0.000 0.195 264 D C 2.077 178.364 176.300 -0.022 0.000 0.997 264 D CA 2.115 56.098 54.000 -0.028 0.000 0.840 264 D CB -0.299 40.496 40.800 -0.008 0.000 0.947 264 D HN 0.375 nan 8.370 nan 0.000 0.452 265 T N 0.590 115.135 114.554 -0.015 0.000 2.674 265 T HA -0.193 4.170 4.350 0.020 0.000 0.265 265 T C 2.223 176.874 174.700 -0.082 0.000 1.039 265 T CA 1.399 63.484 62.100 -0.026 0.000 1.150 265 T CB -0.775 68.101 68.868 0.014 0.000 0.864 265 T HN 0.334 nan 8.240 nan 0.000 0.427 266 C N 1.463 120.717 119.300 -0.077 0.000 2.398 266 C HA -0.072 4.400 4.460 0.020 0.000 0.276 266 C C 2.628 177.582 174.990 -0.060 0.000 1.222 266 C CA 0.690 59.658 59.018 -0.083 0.000 1.746 266 C CB -1.630 26.071 27.740 -0.064 0.000 2.039 266 C HN 0.564 nan 8.230 nan 0.000 0.470 267 L N 0.587 121.777 121.223 -0.055 0.000 2.083 267 L HA -0.109 4.243 4.340 0.020 0.000 0.209 267 L C 2.506 179.401 176.870 0.042 0.000 1.083 267 L CA 1.973 56.802 54.840 -0.019 0.000 0.752 267 L CB -0.796 41.211 42.059 -0.088 0.000 0.899 267 L HN 0.429 nan 8.230 nan 0.000 0.433 268 D N 0.093 120.495 120.400 0.005 0.000 2.117 268 D HA -0.138 4.514 4.640 0.020 0.000 0.198 268 D C 2.395 178.685 176.300 -0.017 0.000 0.982 268 D CA 1.065 55.070 54.000 0.009 0.000 0.828 268 D CB -0.091 40.707 40.800 -0.004 0.000 0.967 268 D HN 0.295 nan 8.370 nan 0.000 0.464 269 L N 0.989 122.169 121.223 -0.071 0.000 2.083 269 L HA -0.085 4.267 4.340 0.020 0.000 0.209 269 L C 2.382 179.229 176.870 -0.038 0.000 1.083 269 L CA 0.824 55.605 54.840 -0.099 0.000 0.752 269 L CB -0.380 41.564 42.059 -0.192 0.000 0.899 269 L HN 0.110 nan 8.230 nan 0.000 0.433 270 I N -4.676 115.893 120.570 -0.002 0.000 3.793 270 I HA 0.090 4.272 4.170 0.020 0.000 0.315 270 I C -0.072 176.080 176.117 0.058 0.000 1.275 270 I CA 0.061 61.381 61.300 0.032 0.000 1.214 270 I CB -0.092 37.942 38.000 0.057 0.000 1.018 270 I HN 0.108 nan 8.210 nan 0.000 0.439 271 D N 1.121 121.557 120.400 0.059 0.000 2.800 271 D HA -0.264 4.388 4.640 0.020 0.000 0.232 271 D C 0.651 176.994 176.300 0.070 0.000 1.137 271 D CA 0.660 54.692 54.000 0.053 0.000 0.718 271 D CB -1.183 39.628 40.800 0.018 0.000 1.084 271 D HN 0.567 nan 8.370 nan 0.000 0.432 272 F N 1.364 121.308 119.950 -0.010 0.000 2.065 272 F HA -0.218 4.321 4.527 0.020 0.000 0.298 272 F C 2.078 177.876 175.800 -0.003 0.000 1.112 272 F CA 2.062 60.059 58.000 -0.005 0.000 1.212 272 F CB 0.048 39.046 39.000 -0.003 0.000 0.975 272 F HN -0.026 nan 8.300 nan 0.000 0.476 273 D N 0.272 120.722 120.400 0.082 0.000 2.172 273 D HA -0.264 4.388 4.640 0.020 0.000 0.196 273 D C 2.191 178.416 176.300 -0.125 0.000 0.999 273 D CA 1.647 55.636 54.000 -0.018 0.000 0.856 273 D CB -0.308 40.531 40.800 0.064 0.000 0.934 273 D HN 0.405 nan 8.370 nan 0.000 0.453 274 K N 1.158 121.498 120.400 -0.100 0.000 2.076 274 K HA -0.073 4.259 4.320 0.020 0.000 0.204 274 K C 1.950 178.460 176.600 -0.150 0.000 1.051 274 K CA 0.589 56.818 56.287 -0.096 0.000 0.949 274 K CB 0.199 32.668 32.500 -0.052 0.000 0.726 274 K HN -0.085 nan 8.250 nan 0.000 0.443 275 K N 0.604 120.885 120.400 -0.198 0.000 2.152 275 K HA -0.092 4.240 4.320 0.020 0.000 0.206 275 K C 1.655 178.077 176.600 -0.296 0.000 1.048 275 K CA 1.503 57.660 56.287 -0.218 0.000 0.933 275 K CB 0.054 32.435 32.500 -0.198 0.000 0.721 275 K HN 0.172 nan 8.250 nan 0.000 0.447 276 V N -1.585 118.052 119.914 -0.462 0.000 3.633 276 V HA 0.088 4.220 4.120 0.020 0.000 0.283 276 V C 0.239 176.204 176.094 -0.216 0.000 1.305 276 V CA -0.334 61.727 62.300 -0.397 0.000 1.153 276 V CB 0.064 31.533 31.823 -0.591 0.000 0.950 276 V HN -0.055 nan 8.190 nan 0.000 0.432 277 S N 1.824 117.421 115.700 -0.172 0.000 2.515 277 S HA 0.196 4.678 4.470 0.020 0.000 0.285 277 S C 0.214 174.764 174.600 -0.084 0.000 1.265 277 S CA 0.361 58.498 58.200 -0.105 0.000 1.079 277 S CB -0.160 62.990 63.200 -0.083 0.000 0.877 277 S HN 0.802 nan 8.310 nan 0.000 0.493 278 D N 1.083 121.444 120.400 -0.065 0.000 3.082 278 D HA -0.130 4.522 4.640 0.020 0.000 0.234 278 D C -0.988 175.276 176.300 -0.060 0.000 1.159 278 D CA 0.492 54.461 54.000 -0.052 0.000 0.875 278 D CB -0.616 40.157 40.800 -0.044 0.000 0.946 278 D HN 0.241 nan 8.370 nan 0.000 0.411 279 V N 1.530 121.407 119.914 -0.062 0.000 2.914 279 V HA 0.331 4.463 4.120 0.020 0.000 0.314 279 V C 0.793 176.856 176.094 -0.051 0.000 1.084 279 V CA -0.691 61.569 62.300 -0.066 0.000 0.963 279 V CB 2.120 33.892 31.823 -0.085 0.000 1.025 279 V HN 0.221 nan 8.190 nan 0.000 0.432 280 D N 1.097 121.464 120.400 -0.056 0.000 2.197 280 D HA 0.137 4.790 4.640 0.020 0.000 0.212 280 D C 0.028 176.301 176.300 -0.045 0.000 0.963 280 D CA 1.052 55.022 54.000 -0.050 0.000 0.864 280 D CB 0.887 41.649 40.800 -0.063 0.000 1.009 280 D HN 0.217 nan 8.370 nan 0.000 0.479 281 L N 0.225 121.412 121.223 -0.060 0.000 2.424 281 L HA 0.428 4.780 4.340 0.020 0.000 0.258 281 L C -1.702 175.154 176.870 -0.023 0.000 0.995 281 L CA -0.738 54.075 54.840 -0.045 0.000 0.821 281 L CB 2.614 44.616 42.059 -0.094 0.000 1.383 281 L HN -0.319 nan 8.230 nan 0.000 0.410 282 V N 5.033 124.966 119.914 0.031 0.000 2.525 282 V HA 0.517 4.649 4.120 0.020 0.000 0.299 282 V C -0.611 175.550 176.094 0.112 0.000 1.034 282 V CA -0.532 61.817 62.300 0.082 0.000 0.863 282 V CB 1.716 33.621 31.823 0.136 0.000 0.999 282 V HN 0.495 nan 8.190 nan 0.000 0.423 283 I N 5.513 126.161 120.570 0.130 0.000 2.331 283 I HA 0.534 4.716 4.170 0.020 0.000 0.292 283 I C 0.162 176.373 176.117 0.156 0.000 0.998 283 I CA -0.175 61.226 61.300 0.167 0.000 1.267 283 I CB 1.547 39.682 38.000 0.225 0.000 1.386 283 I HN 0.275 nan 8.210 nan 0.000 0.476 284 V N 4.435 124.438 119.914 0.148 0.000 3.166 284 V HA 1.026 5.158 4.120 0.020 0.000 0.317 284 V C 0.314 176.493 176.094 0.141 0.000 1.136 284 V CA -0.384 61.988 62.300 0.120 0.000 1.035 284 V CB 2.180 34.058 31.823 0.091 0.000 1.110 284 V HN 1.023 nan 8.190 nan 0.000 0.450 285 G N 0.959 109.835 108.800 0.127 0.000 2.339 285 G HA2 0.555 4.527 3.960 0.020 0.000 0.302 285 G HA3 0.555 4.527 3.960 0.020 0.000 0.302 285 G C -1.509 173.482 174.900 0.151 0.000 1.425 285 G CA 0.068 45.260 45.100 0.154 0.000 0.899 285 G HN 1.068 nan 8.290 nan 0.000 0.619 286 E N -1.897 118.290 120.200 -0.022 0.000 2.402 286 E HA 0.585 4.947 4.350 0.020 0.000 0.270 286 E C 0.967 177.012 176.600 -0.925 0.000 1.131 286 E CA -0.328 55.942 56.400 -0.217 0.000 0.884 286 E CB 0.400 30.042 29.700 -0.096 0.000 1.564 286 E HN 1.261 nan 8.360 nan 0.000 0.456 287 G N 0.172 108.477 108.800 -0.825 0.000 2.433 287 G HA2 -0.106 3.866 3.960 0.020 0.000 0.216 287 G HA3 -0.106 3.866 3.960 0.020 0.000 0.216 287 G C 0.291 174.928 174.900 -0.437 0.000 1.186 287 G CA 0.650 45.278 45.100 -0.788 0.000 0.779 287 G HN 0.304 nan 8.290 nan 0.000 0.543 288 R N -0.860 119.483 120.500 -0.261 0.000 2.480 288 R HA 0.549 4.901 4.340 0.020 0.000 0.306 288 R C -1.682 174.534 176.300 -0.140 0.000 0.958 288 R CA -0.770 55.231 56.100 -0.165 0.000 0.861 288 R CB 2.229 32.466 30.300 -0.104 0.000 1.171 288 R HN 0.122 nan 8.270 nan 0.000 0.445 289 L N 4.434 125.583 121.223 -0.123 0.000 2.272 289 L HA 0.341 4.693 4.340 0.020 0.000 0.284 289 L C -0.863 175.947 176.870 -0.100 0.000 1.045 289 L CA -0.187 54.589 54.840 -0.106 0.000 0.842 289 L CB 0.307 42.308 42.059 -0.096 0.000 1.224 289 L HN 0.708 nan 8.230 nan 0.000 0.430 290 D N 2.378 122.720 120.400 -0.096 0.000 2.666 290 D HA 0.337 4.989 4.640 0.020 0.000 0.252 290 D C 0.756 176.985 176.300 -0.117 0.000 1.143 290 D CA -0.625 53.319 54.000 -0.094 0.000 1.096 290 D CB 0.634 41.392 40.800 -0.070 0.000 1.260 290 D HN 0.052 nan 8.370 nan 0.000 0.633 291 R N -0.913 119.522 120.500 -0.108 0.000 2.096 291 R HA -0.064 4.288 4.340 0.020 0.000 0.235 291 R C 1.919 178.158 176.300 -0.102 0.000 1.127 291 R CA 1.455 57.479 56.100 -0.125 0.000 0.968 291 R CB -0.557 29.689 30.300 -0.090 0.000 0.861 291 R HN 0.496 nan 8.270 nan 0.000 0.440 292 Q N -0.390 119.368 119.800 -0.069 0.000 2.119 292 Q HA -0.055 4.297 4.340 0.020 0.000 0.201 292 Q C 1.958 177.928 176.000 -0.049 0.000 0.972 292 Q CA 1.873 57.648 55.803 -0.046 0.000 0.847 292 Q CB -0.265 28.457 28.738 -0.027 0.000 0.903 292 Q HN 0.388 nan 8.270 nan 0.000 0.433 293 S N -0.552 115.110 115.700 -0.063 0.000 2.447 293 S HA -0.074 4.408 4.470 0.020 0.000 0.233 293 S C 1.472 176.033 174.600 -0.066 0.000 1.006 293 S CA 0.661 58.826 58.200 -0.059 0.000 0.957 293 S CB -0.105 63.055 63.200 -0.068 0.000 0.773 293 S HN 0.205 nan 8.310 nan 0.000 0.507 294 L N 0.415 121.573 121.223 -0.109 0.000 2.592 294 L HA 0.510 4.862 4.340 0.020 0.000 0.227 294 L C 2.151 178.993 176.870 -0.047 0.000 1.127 294 L CA 0.560 55.315 54.840 -0.140 0.000 0.884 294 L CB -0.409 41.411 42.059 -0.398 0.000 1.065 294 L HN 0.408 nan 8.230 nan 0.000 0.457 295 A N -1.148 121.654 122.820 -0.031 0.000 1.884 295 A HA 0.475 4.807 4.320 0.020 0.000 0.212 295 A C 1.712 179.309 177.584 0.022 0.000 1.265 295 A CA 0.909 52.952 52.037 0.010 0.000 0.626 295 A CB -0.419 18.578 19.000 -0.004 0.000 0.943 295 A HN 0.294 nan 8.150 nan 0.000 0.466 296 G N -0.928 107.875 108.800 0.005 0.000 4.596 296 G HA2 0.300 4.272 3.960 0.020 0.000 0.276 296 G HA3 0.300 4.272 3.960 0.020 0.000 0.276 296 G C 0.153 175.049 174.900 -0.006 0.000 1.013 296 G CA -0.292 44.811 45.100 0.005 0.000 0.778 296 G HN 0.126 nan 8.290 nan 0.000 0.389 297 K N 0.210 120.602 120.400 -0.013 0.000 2.179 297 K HA 0.635 4.967 4.320 0.020 0.000 0.238 297 K C 1.733 178.317 176.600 -0.027 0.000 1.033 297 K CA 0.059 56.334 56.287 -0.020 0.000 0.926 297 K CB 0.880 33.365 32.500 -0.025 0.000 1.151 297 K HN -0.011 nan 8.250 nan 0.000 0.492 298 A N 1.622 124.423 122.820 -0.031 0.000 1.884 298 A HA -0.170 4.162 4.320 0.020 0.000 0.219 298 A C -0.761 176.793 177.584 -0.049 0.000 1.197 298 A CA 1.974 53.983 52.037 -0.046 0.000 0.637 298 A CB -1.683 17.300 19.000 -0.029 0.000 0.827 298 A HN 0.526 nan 8.150 nan 0.000 0.450 299 P HA -0.189 nan 4.420 nan 0.000 0.214 299 P C 1.576 178.875 177.300 -0.002 0.000 1.169 299 P CA 1.434 64.529 63.100 -0.008 0.000 0.908 299 P CB -0.087 31.608 31.700 -0.008 0.000 0.791 300 I N -0.635 119.938 120.570 0.005 0.000 2.439 300 I HA -0.041 4.142 4.170 0.020 0.000 0.251 300 I C 2.068 178.189 176.117 0.007 0.000 1.139 300 I CA 1.481 62.804 61.300 0.039 0.000 1.438 300 I CB -1.283 36.755 38.000 0.063 0.000 1.085 300 I HN -0.126 nan 8.210 nan 0.000 0.427 301 G N -0.242 108.539 108.800 -0.033 0.000 2.440 301 G HA2 -0.192 3.780 3.960 0.020 0.000 0.218 301 G HA3 -0.192 3.780 3.960 0.020 0.000 0.218 301 G C 1.654 176.470 174.900 -0.140 0.000 1.154 301 G CA 1.186 46.243 45.100 -0.071 0.000 0.767 301 G HN 0.345 nan 8.290 nan 0.000 0.552 302 V N 1.397 121.197 119.914 -0.191 0.000 2.379 302 V HA -0.053 4.079 4.120 0.020 0.000 0.245 302 V C 3.301 179.342 176.094 -0.088 0.000 1.044 302 V CA 1.853 63.949 62.300 -0.340 0.000 1.036 302 V CB -0.810 30.832 31.823 -0.303 0.000 0.664 302 V HN 0.473 nan 8.190 nan 0.000 0.453 303 A N -0.199 122.623 122.820 0.003 0.000 1.865 303 A HA -0.228 4.104 4.320 0.020 0.000 0.217 303 A C 2.285 179.913 177.584 0.073 0.000 1.191 303 A CA 1.789 53.868 52.037 0.070 0.000 0.623 303 A CB -0.507 18.544 19.000 0.085 0.000 0.826 303 A HN 0.388 nan 8.150 nan 0.000 0.444 304 K N -0.272 120.157 120.400 0.048 0.000 2.113 304 K HA -0.120 4.212 4.320 0.020 0.000 0.208 304 K C 1.437 178.077 176.600 0.067 0.000 1.047 304 K CA 1.193 57.507 56.287 0.045 0.000 0.928 304 K CB -0.247 32.271 32.500 0.030 0.000 0.716 304 K HN 0.456 nan 8.250 nan 0.000 0.446 305 R N 0.920 121.478 120.500 0.096 0.000 2.449 305 R HA 0.087 4.439 4.340 0.020 0.000 0.262 305 R C -0.058 176.417 176.300 0.291 0.000 1.006 305 R CA 0.070 56.282 56.100 0.187 0.000 1.104 305 R CB 0.323 30.763 30.300 0.234 0.000 1.206 305 R HN -0.031 nan 8.270 nan 0.000 0.538 306 T N 2.377 117.054 114.554 0.206 0.000 2.829 306 T HA 0.296 4.658 4.350 0.020 0.000 0.282 306 T C -2.302 172.446 174.700 0.080 0.000 0.990 306 T CA -1.506 60.695 62.100 0.169 0.000 1.028 306 T CB 1.922 70.889 68.868 0.165 0.000 0.951 306 T HN -0.056 nan 8.240 nan 0.000 0.460 307 P HA 0.059 nan 4.420 nan 0.000 0.267 307 P C -0.481 176.829 177.300 0.017 0.000 1.201 307 P CA -0.348 62.761 63.100 0.016 0.000 0.775 307 P CB 0.329 32.024 31.700 -0.008 0.000 0.854 308 V N 2.247 122.167 119.914 0.010 0.000 2.673 308 V HA 0.270 4.402 4.120 0.020 0.000 0.303 308 V C 1.665 177.761 176.094 0.003 0.000 1.046 308 V CA 1.693 63.996 62.300 0.006 0.000 1.126 308 V CB -0.115 31.709 31.823 0.001 0.000 0.934 308 V HN 1.042 nan 8.190 nan 0.000 0.487 309 G N 3.508 112.311 108.800 0.004 0.000 2.225 309 G HA2 -0.212 3.760 3.960 0.020 0.000 0.254 309 G HA3 -0.212 3.760 3.960 0.020 0.000 0.254 309 G C 0.099 175.003 174.900 0.006 0.000 0.988 309 G CA 0.025 45.127 45.100 0.003 0.000 0.625 309 G HN 0.811 nan 8.290 nan 0.000 0.527 310 V N 4.212 124.133 119.914 0.010 0.000 2.385 310 V HA 0.436 4.568 4.120 0.020 0.000 0.269 310 V C -1.187 174.924 176.094 0.028 0.000 1.043 310 V CA -1.274 61.033 62.300 0.013 0.000 0.906 310 V CB 1.315 33.144 31.823 0.010 0.000 0.995 310 V HN 0.296 nan 8.190 nan 0.000 0.467 311 P HA 0.155 nan 4.420 nan 0.000 0.268 311 P C -0.752 176.585 177.300 0.061 0.000 1.204 311 P CA 0.111 63.237 63.100 0.044 0.000 0.768 311 P CB 1.295 33.020 31.700 0.041 0.000 0.842 312 V N 4.323 124.284 119.914 0.079 0.000 2.495 312 V HA 0.341 4.473 4.120 0.020 0.000 0.298 312 V C 0.312 176.477 176.094 0.118 0.000 1.031 312 V CA -0.656 61.704 62.300 0.100 0.000 0.871 312 V CB 2.174 34.059 31.823 0.103 0.000 0.988 312 V HN 0.309 nan 8.190 nan 0.000 0.432 313 V N 3.450 123.451 119.914 0.144 0.000 2.656 313 V HA 0.814 4.946 4.120 0.020 0.000 0.307 313 V C 0.177 176.390 176.094 0.198 0.000 1.051 313 V CA -0.598 61.817 62.300 0.192 0.000 0.893 313 V CB 1.975 33.950 31.823 0.253 0.000 0.999 313 V HN 0.996 nan 8.190 nan 0.000 0.426 314 A N 5.714 128.650 122.820 0.193 0.000 2.305 314 A HA 0.900 5.232 4.320 0.020 0.000 0.322 314 A C -0.662 177.067 177.584 0.243 0.000 1.187 314 A CA -0.461 51.678 52.037 0.171 0.000 0.825 314 A CB 0.571 19.627 19.000 0.093 0.000 1.164 314 A HN 0.771 nan 8.150 nan 0.000 0.498 315 I N 2.459 123.164 120.570 0.225 0.000 2.493 315 I HA 0.262 4.444 4.170 0.020 0.000 0.279 315 I C -0.756 175.509 176.117 0.246 0.000 1.045 315 I CA -0.229 61.221 61.300 0.251 0.000 1.106 315 I CB 1.162 39.289 38.000 0.213 0.000 1.216 315 I HN 0.578 nan 8.210 nan 0.000 0.459 316 C N 2.473 121.865 119.300 0.153 0.000 2.668 316 C HA 0.547 5.019 4.460 0.020 0.000 0.355 316 C C 1.925 176.885 174.990 -0.049 0.000 1.277 316 C CA -0.369 58.634 59.018 -0.025 0.000 1.787 316 C CB 1.390 29.063 27.740 -0.112 0.000 2.233 316 C HN 0.930 nan 8.230 nan 0.000 0.495 317 G N 0.414 108.985 108.800 -0.382 0.000 2.403 317 G HA2 0.242 4.214 3.960 0.020 0.000 0.216 317 G HA3 0.242 4.214 3.960 0.020 0.000 0.216 317 G C 0.344 175.210 174.900 -0.057 0.000 1.154 317 G CA 1.356 46.370 45.100 -0.143 0.000 0.784 317 G HN 1.080 nan 8.290 nan 0.000 0.538 318 S N -1.527 114.105 115.700 -0.112 0.000 2.567 318 S HA 0.643 5.125 4.470 0.020 0.000 0.270 318 S C -1.367 173.188 174.600 -0.074 0.000 1.152 318 S CA -1.003 57.160 58.200 -0.062 0.000 0.835 318 S CB 1.452 64.622 63.200 -0.049 0.000 1.115 318 S HN 0.142 nan 8.310 nan 0.000 0.459 319 L N 2.219 123.409 121.223 -0.055 0.000 2.341 319 L HA 0.721 5.073 4.340 0.020 0.000 0.278 319 L C 0.164 176.999 176.870 -0.058 0.000 1.005 319 L CA -1.291 53.511 54.840 -0.064 0.000 0.818 319 L CB 1.860 43.881 42.059 -0.064 0.000 1.259 319 L HN 0.779 nan 8.230 nan 0.000 0.418 320 V N -0.435 119.441 119.914 -0.064 0.000 3.003 320 V HA 0.194 4.326 4.120 0.020 0.000 0.305 320 V C 1.159 177.221 176.094 -0.054 0.000 1.078 320 V CA -0.326 61.942 62.300 -0.054 0.000 1.083 320 V CB 1.001 32.791 31.823 -0.055 0.000 1.039 320 V HN 0.964 nan 8.190 nan 0.000 0.481 321 E N 0.577 120.751 120.200 -0.044 0.000 2.347 321 E HA -0.100 4.262 4.350 0.020 0.000 0.196 321 E C 0.259 176.832 176.600 -0.044 0.000 1.008 321 E CA 0.898 57.273 56.400 -0.041 0.000 0.852 321 E CB -0.160 29.521 29.700 -0.031 0.000 0.783 321 E HN 0.784 nan 8.360 nan 0.000 0.505 322 D N 1.548 121.919 120.400 -0.048 0.000 2.870 322 D HA 0.164 4.816 4.640 0.020 0.000 0.241 322 D C -0.293 175.965 176.300 -0.070 0.000 1.234 322 D CA 0.227 54.197 54.000 -0.050 0.000 0.844 322 D CB 0.059 40.832 40.800 -0.044 0.000 1.051 322 D HN 0.204 nan 8.370 nan 0.000 0.469 323 L N 1.996 123.172 121.223 -0.078 0.000 2.309 323 L HA 0.337 4.689 4.340 0.020 0.000 0.282 323 L C -1.709 175.103 176.870 -0.096 0.000 1.036 323 L CA -1.702 53.071 54.840 -0.112 0.000 0.806 323 L CB 1.380 43.368 42.059 -0.119 0.000 1.220 323 L HN -0.115 nan 8.230 nan 0.000 0.429 324 P HA 0.076 nan 4.420 nan 0.000 0.271 324 P C -0.529 176.767 177.300 -0.007 0.000 1.218 324 P CA -0.435 62.637 63.100 -0.047 0.000 0.780 324 P CB 0.870 32.545 31.700 -0.042 0.000 0.901 325 S N 2.494 118.213 115.700 0.032 0.000 2.558 325 S HA 0.175 4.657 4.470 0.020 0.000 0.288 325 S C 0.456 175.099 174.600 0.072 0.000 1.318 325 S CA -0.538 57.680 58.200 0.031 0.000 1.056 325 S CB -0.086 63.131 63.200 0.029 0.000 0.853 325 S HN 0.344 nan 8.310 nan 0.000 0.505 326 L N 2.523 123.770 121.223 0.040 0.000 2.358 326 L HA 0.553 4.905 4.340 0.020 0.000 0.268 326 L C -1.623 175.271 176.870 0.041 0.000 1.032 326 L CA -2.335 52.542 54.840 0.062 0.000 0.805 326 L CB 0.396 42.466 42.059 0.018 0.000 1.253 326 L HN 0.589 nan 8.230 nan 0.000 0.452 327 P HA 0.069 nan 4.420 nan 0.000 0.271 327 P C -1.210 176.161 177.300 0.118 0.000 1.216 327 P CA -0.044 63.099 63.100 0.071 0.000 0.776 327 P CB 0.701 32.425 31.700 0.041 0.000 0.881 328 F N 2.973 122.918 119.950 -0.009 0.000 2.325 328 F HA 0.205 4.745 4.527 0.022 0.000 0.369 328 F C 1.021 176.821 175.800 -0.000 0.000 1.095 328 F CA -0.079 57.917 58.000 -0.007 0.000 1.082 328 F CB 0.270 39.263 39.000 -0.011 0.000 1.289 328 F HN 0.675 nan 8.300 nan 0.000 0.462 329 E N 1.775 121.745 120.200 -0.383 0.000 3.056 329 E HA -0.380 3.982 4.350 0.020 0.000 0.385 329 E C 0.343 176.891 176.600 -0.088 0.000 1.474 329 E CA 1.502 57.724 56.400 -0.296 0.000 1.245 329 E CB -0.917 28.560 29.700 -0.372 0.000 1.631 329 E HN 0.679 nan 8.360 nan 0.000 0.513 330 N N 1.685 120.372 118.700 -0.021 0.000 2.254 330 N HA 0.081 4.833 4.740 0.020 0.000 0.190 330 N C 0.437 175.986 175.510 0.064 0.000 1.107 330 N CA 0.264 53.327 53.050 0.022 0.000 0.869 330 N CB 0.295 38.798 38.487 0.028 0.000 0.983 330 N HN 0.218 nan 8.380 nan 0.000 0.487 331 I N 2.141 122.773 120.570 0.105 0.000 2.471 331 I HA 0.045 4.227 4.170 0.020 0.000 0.294 331 I C 1.102 177.280 176.117 0.100 0.000 1.123 331 I CA 0.306 61.681 61.300 0.124 0.000 1.336 331 I CB 0.703 38.809 38.000 0.177 0.000 1.430 331 I HN 0.065 nan 8.210 nan 0.000 0.533 332 Q N 4.748 124.598 119.800 0.083 0.000 2.245 332 Q HA 0.202 4.554 4.340 0.020 0.000 0.201 332 Q C 0.348 176.378 176.000 0.051 0.000 0.955 332 Q CA 0.732 56.575 55.803 0.068 0.000 0.870 332 Q CB 0.441 29.223 28.738 0.073 0.000 0.945 332 Q HN 0.826 nan 8.270 nan 0.000 0.461 333 A N -1.465 121.387 122.820 0.053 0.000 2.612 333 A HA 0.851 5.183 4.320 0.020 0.000 0.293 333 A C -1.715 175.821 177.584 -0.080 0.000 1.075 333 A CA -0.235 51.772 52.037 -0.050 0.000 0.680 333 A CB 1.320 20.337 19.000 0.027 0.000 1.279 333 A HN 0.067 nan 8.150 nan 0.000 0.411 334 A N 0.591 123.217 122.820 -0.324 0.000 2.408 334 A HA 0.799 5.131 4.320 0.020 0.000 0.295 334 A C -1.470 175.848 177.584 -0.443 0.000 1.040 334 A CA -0.312 51.602 52.037 -0.206 0.000 0.707 334 A CB 0.520 19.446 19.000 -0.124 0.000 1.235 334 A HN 0.924 nan 8.150 nan 0.000 0.418 335 F N 0.891 120.861 119.950 0.033 0.000 2.546 335 F HA 0.710 5.248 4.527 0.017 0.000 0.320 335 F C 0.805 176.618 175.800 0.021 0.000 1.076 335 F CA -0.534 57.483 58.000 0.028 0.000 0.928 335 F CB 2.533 41.557 39.000 0.040 0.000 1.189 335 F HN 0.482 nan 8.300 nan 0.000 0.465 336 S N 2.529 118.338 115.700 0.182 0.000 2.489 336 S HA 0.442 4.924 4.470 0.020 0.000 0.291 336 S C 0.884 175.554 174.600 0.117 0.000 1.151 336 S CA -0.786 57.475 58.200 0.102 0.000 1.082 336 S CB 0.581 63.803 63.200 0.038 0.000 1.019 336 S HN 0.649 nan 8.310 nan 0.000 0.492 337 I N 2.269 122.907 120.570 0.114 0.000 3.251 337 I HA 0.253 4.435 4.170 0.020 0.000 0.277 337 I C -0.209 175.870 176.117 -0.064 0.000 1.268 337 I CA -0.158 61.199 61.300 0.094 0.000 1.449 337 I CB -0.209 37.917 38.000 0.210 0.000 1.083 337 I HN 0.347 nan 8.210 nan 0.000 0.464 338 L N 2.510 123.693 121.223 -0.067 0.000 2.593 338 L HA -0.040 4.312 4.340 0.020 0.000 0.287 338 L C 1.334 178.018 176.870 -0.311 0.000 1.243 338 L CA 1.063 55.783 54.840 -0.200 0.000 0.890 338 L CB -0.115 41.905 42.059 -0.065 0.000 1.134 338 L HN 0.316 nan 8.230 nan 0.000 0.502 339 E N 2.395 122.282 120.200 -0.522 0.000 2.399 339 E HA 0.100 4.462 4.350 0.020 0.000 0.205 339 E C -0.152 176.349 176.600 -0.164 0.000 0.906 339 E CA 0.171 56.365 56.400 -0.344 0.000 0.998 339 E CB 0.615 30.050 29.700 -0.443 0.000 1.002 339 E HN 0.637 nan 8.360 nan 0.000 0.501 340 K N 0.153 120.475 120.400 -0.129 0.000 2.556 340 K HA 0.378 4.710 4.320 0.020 0.000 0.274 340 K C -0.853 175.738 176.600 -0.014 0.000 0.966 340 K CA -0.737 55.525 56.287 -0.043 0.000 0.865 340 K CB 1.809 34.303 32.500 -0.010 0.000 1.444 340 K HN -0.174 nan 8.250 nan 0.000 0.433 341 S N 0.906 116.605 115.700 -0.002 0.000 2.498 341 S HA 0.086 4.569 4.470 0.020 0.000 0.281 341 S C -0.832 173.782 174.600 0.023 0.000 1.265 341 S CA 0.071 58.276 58.200 0.009 0.000 1.071 341 S CB -0.422 62.782 63.200 0.006 0.000 0.894 341 S HN 0.625 nan 8.310 nan 0.000 0.491 342 E N 3.874 124.095 120.200 0.034 0.000 2.416 342 E HA 0.523 4.885 4.350 0.020 0.000 0.280 342 E C -3.128 173.500 176.600 0.047 0.000 1.055 342 E CA -2.064 54.364 56.400 0.047 0.000 0.825 342 E CB -0.130 29.615 29.700 0.074 0.000 1.312 342 E HN 0.311 nan 8.360 nan 0.000 0.452 343 P HA -0.027 nan 4.420 nan 0.000 0.267 343 P C 0.486 177.815 177.300 0.047 0.000 1.201 343 P CA -0.448 62.674 63.100 0.037 0.000 0.775 343 P CB 0.432 32.151 31.700 0.032 0.000 0.854 344 L N 2.372 123.619 121.223 0.040 0.000 2.046 344 L HA -0.161 4.191 4.340 0.020 0.000 0.208 344 L C 1.791 178.690 176.870 0.048 0.000 1.077 344 L CA 1.998 56.865 54.840 0.045 0.000 0.747 344 L CB -1.169 40.910 42.059 0.033 0.000 0.896 344 L HN 0.334 nan 8.230 nan 0.000 0.432 345 E N -0.343 119.879 120.200 0.037 0.000 2.333 345 E HA -0.174 4.188 4.350 0.020 0.000 0.198 345 E C 1.560 178.176 176.600 0.028 0.000 1.007 345 E CA 1.001 57.419 56.400 0.030 0.000 0.845 345 E CB -0.075 29.638 29.700 0.022 0.000 0.766 345 E HN 0.571 nan 8.360 nan 0.000 0.507 346 D N -1.460 118.964 120.400 0.040 0.000 2.213 346 D HA 0.013 4.665 4.640 0.020 0.000 0.205 346 D C 1.687 178.015 176.300 0.047 0.000 0.961 346 D CA 0.596 54.617 54.000 0.035 0.000 0.853 346 D CB -0.018 40.814 40.800 0.054 0.000 0.967 346 D HN -0.018 nan 8.370 nan 0.000 0.496 347 S N 0.386 116.151 115.700 0.108 0.000 2.345 347 S HA -0.055 4.427 4.470 0.020 0.000 0.220 347 S C 2.140 176.794 174.600 0.090 0.000 1.031 347 S CA 0.575 58.894 58.200 0.197 0.000 0.996 347 S CB -0.306 63.018 63.200 0.206 0.000 0.882 347 S HN 0.219 nan 8.310 nan 0.000 0.445 348 L N 1.164 122.430 121.223 0.071 0.000 2.081 348 L HA -0.158 4.194 4.340 0.020 0.000 0.212 348 L C 2.527 179.394 176.870 -0.005 0.000 1.080 348 L CA 1.046 55.920 54.840 0.056 0.000 0.754 348 L CB -0.501 41.589 42.059 0.051 0.000 0.893 348 L HN 0.169 nan 8.230 nan 0.000 0.433 349 K N 0.030 120.408 120.400 -0.037 0.000 2.097 349 K HA -0.044 4.288 4.320 0.020 0.000 0.205 349 K C 1.298 177.796 176.600 -0.170 0.000 1.050 349 K CA 0.958 57.197 56.287 -0.079 0.000 0.938 349 K CB -0.271 32.193 32.500 -0.058 0.000 0.718 349 K HN 0.359 nan 8.250 nan 0.000 0.442 350 N N 0.462 118.983 118.700 -0.298 0.000 2.251 350 N HA 0.085 4.837 4.740 0.020 0.000 0.217 350 N C 1.126 176.235 175.510 -0.669 0.000 1.124 350 N CA 0.247 52.959 53.050 -0.564 0.000 0.843 350 N CB 0.554 38.492 38.487 -0.914 0.000 1.024 350 N HN 0.044 nan 8.380 nan 0.000 0.501 351 A N 0.667 123.301 122.820 -0.310 0.000 1.917 351 A HA -0.216 4.116 4.320 0.020 0.000 0.219 351 A C 2.450 179.941 177.584 -0.155 0.000 1.182 351 A CA 2.021 53.988 52.037 -0.117 0.000 0.633 351 A CB -0.744 18.282 19.000 0.043 0.000 0.819 351 A HN 0.320 nan 8.150 nan 0.000 0.448 352 S N -0.845 114.734 115.700 -0.202 0.000 2.359 352 S HA -0.187 4.295 4.470 0.020 0.000 0.223 352 S C 1.935 176.410 174.600 -0.208 0.000 1.039 352 S CA 1.745 59.827 58.200 -0.196 0.000 1.042 352 S CB -0.468 62.627 63.200 -0.175 0.000 0.915 352 S HN 0.496 nan 8.310 nan 0.000 0.439 353 L N 0.723 121.780 121.223 -0.277 0.000 2.046 353 L HA -0.024 4.328 4.340 0.020 0.000 0.208 353 L C 2.056 178.709 176.870 -0.361 0.000 1.077 353 L CA 1.875 56.503 54.840 -0.352 0.000 0.747 353 L CB -1.058 40.771 42.059 -0.383 0.000 0.896 353 L HN 0.387 nan 8.230 nan 0.000 0.432 354 Y N -0.568 119.577 120.300 -0.259 0.000 2.181 354 Y HA -0.178 4.376 4.550 0.007 0.000 0.288 354 Y C 2.523 178.364 175.900 -0.099 0.000 1.146 354 Y CA 0.949 58.958 58.100 -0.151 0.000 1.164 354 Y CB -0.969 37.476 38.460 -0.026 0.000 0.982 354 Y HN 0.146 nan 8.280 nan 0.000 0.515 355 L N -0.137 121.122 121.223 0.060 0.000 2.042 355 L HA -0.252 4.100 4.340 0.020 0.000 0.210 355 L C 2.519 179.340 176.870 -0.082 0.000 1.076 355 L CA 1.924 56.758 54.840 -0.010 0.000 0.749 355 L CB -0.479 41.522 42.059 -0.097 0.000 0.893 355 L HN 0.235 nan 8.230 nan 0.000 0.432 356 E N -0.455 119.676 120.200 -0.115 0.000 2.051 356 E HA -0.247 4.115 4.350 0.020 0.000 0.192 356 E C 2.062 178.650 176.600 -0.022 0.000 0.991 356 E CA 1.421 57.751 56.400 -0.116 0.000 0.799 356 E CB -0.105 29.528 29.700 -0.113 0.000 0.748 356 E HN 0.578 nan 8.360 nan 0.000 0.449 357 H N -0.801 118.249 119.070 -0.034 0.000 2.352 357 H HA -0.095 4.472 4.556 0.018 0.000 0.299 357 H C 2.179 177.459 175.328 -0.081 0.000 1.097 357 H CA 1.435 57.467 56.048 -0.026 0.000 1.311 357 H CB 0.060 29.842 29.762 0.034 0.000 1.377 357 H HN 0.204 nan 8.280 nan 0.000 0.504 358 T N 0.403 114.979 114.554 0.038 0.000 2.777 358 T HA -0.133 4.229 4.350 0.020 0.000 0.266 358 T C 2.326 176.887 174.700 -0.231 0.000 1.040 358 T CA 0.921 62.969 62.100 -0.088 0.000 1.141 358 T CB -0.349 68.490 68.868 -0.048 0.000 0.868 358 T HN 0.455 nan 8.240 nan 0.000 0.444 359 A N 1.339 123.972 122.820 -0.311 0.000 1.902 359 A HA -0.100 4.232 4.320 0.020 0.000 0.217 359 A C 2.602 179.853 177.584 -0.555 0.000 1.181 359 A CA 1.955 53.591 52.037 -0.668 0.000 0.623 359 A CB -0.824 17.624 19.000 -0.919 0.000 0.818 359 A HN 0.445 nan 8.150 nan 0.000 0.443 360 S N 0.504 116.018 115.700 -0.310 0.000 2.368 360 S HA -0.145 4.337 4.470 0.020 0.000 0.224 360 S C 1.922 176.420 174.600 -0.170 0.000 1.029 360 S CA 1.204 59.260 58.200 -0.240 0.000 0.988 360 S CB -0.450 62.703 63.200 -0.079 0.000 0.838 360 S HN 0.656 nan 8.310 nan 0.000 0.462 361 N N 1.472 120.138 118.700 -0.056 0.000 2.120 361 N HA 0.006 4.758 4.740 0.020 0.000 0.188 361 N C 1.713 177.192 175.510 -0.050 0.000 1.024 361 N CA 1.067 54.127 53.050 0.017 0.000 0.852 361 N CB -0.386 38.073 38.487 -0.048 0.000 1.003 361 N HN 0.379 nan 8.380 nan 0.000 0.424 362 I N 0.799 121.264 120.570 -0.175 0.000 2.226 362 I HA -0.160 4.022 4.170 0.020 0.000 0.245 362 I C 2.496 178.632 176.117 0.033 0.000 1.100 362 I CA 1.130 62.344 61.300 -0.143 0.000 1.374 362 I CB -0.615 37.271 38.000 -0.190 0.000 1.057 362 I HN 0.128 nan 8.210 nan 0.000 0.413 363 G N 0.190 109.015 108.800 0.042 0.000 2.446 363 G HA2 -0.267 3.705 3.960 0.020 0.000 0.217 363 G HA3 -0.267 3.705 3.960 0.020 0.000 0.217 363 G C 1.519 176.407 174.900 -0.020 0.000 1.168 363 G CA 0.783 45.930 45.100 0.079 0.000 0.771 363 G HN 0.357 nan 8.290 nan 0.000 0.551 364 H N 0.376 119.470 119.070 0.039 0.000 2.387 364 H HA 0.016 4.583 4.556 0.019 0.000 0.299 364 H C 2.724 178.065 175.328 0.020 0.000 1.099 364 H CA 1.052 57.111 56.048 0.020 0.000 1.315 364 H CB -0.301 29.459 29.762 -0.003 0.000 1.380 364 H HN 0.277 nan 8.280 nan 0.000 0.513 365 L N 0.102 121.403 121.223 0.131 0.000 2.093 365 L HA -0.138 4.214 4.340 0.020 0.000 0.208 365 L C 2.511 179.427 176.870 0.075 0.000 1.085 365 L CA 0.602 55.497 54.840 0.091 0.000 0.755 365 L CB -0.301 41.803 42.059 0.076 0.000 0.904 365 L HN 0.166 nan 8.230 nan 0.000 0.435 366 L N -0.650 120.613 121.223 0.068 0.000 2.156 366 L HA -0.138 4.214 4.340 0.020 0.000 0.208 366 L C 2.178 179.072 176.870 0.040 0.000 1.095 366 L CA 0.748 55.616 54.840 0.047 0.000 0.770 366 L CB -0.511 41.567 42.059 0.031 0.000 0.914 366 L HN 0.332 nan 8.230 nan 0.000 0.439 367 N N -0.067 118.665 118.700 0.053 0.000 2.396 367 N HA -0.019 4.733 4.740 0.020 0.000 0.180 367 N C 0.815 176.357 175.510 0.053 0.000 1.028 367 N CA 0.396 53.477 53.050 0.052 0.000 0.893 367 N CB 0.070 38.603 38.487 0.076 0.000 0.967 367 N HN 0.268 nan 8.380 nan 0.000 0.440 368 M N 2.287 121.923 119.600 0.060 0.000 2.251 368 M HA 0.014 4.506 4.480 0.020 0.000 0.343 368 M C -1.485 174.835 176.300 0.034 0.000 1.245 368 M CA -0.930 54.398 55.300 0.047 0.000 1.061 368 M CB 0.607 33.236 32.600 0.049 0.000 1.723 368 M HN 0.022 nan 8.290 nan 0.000 0.449 369 P HA 0.105 nan 4.420 nan 0.000 0.300 369 P C -1.244 176.068 177.300 0.020 0.000 1.294 369 P CA 0.125 63.238 63.100 0.021 0.000 0.757 369 P CB 0.480 32.190 31.700 0.017 0.000 1.377 370 K N -0.298 120.112 120.400 0.016 0.000 2.535 370 K HA 0.577 4.909 4.320 0.020 0.000 0.250 370 K C -0.277 176.331 176.600 0.013 0.000 0.948 370 K CA -0.388 55.908 56.287 0.015 0.000 0.796 370 K CB 1.858 34.366 32.500 0.014 0.000 1.216 370 K HN 0.430 nan 8.250 nan 0.000 0.432 371 I N 0.000 120.578 120.570 0.013 0.000 2.984 371 I HA 0.000 4.182 4.170 0.020 0.000 0.288 371 I CA 0.000 61.306 61.300 0.010 0.000 1.566 371 I CB 0.000 38.006 38.000 0.010 0.000 1.214 371 I HN 0.000 nan 8.210 nan 0.000 0.494