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 3lg5_1_A DATA FIRST_RESID 16 DATA SEQUENCE AVPPSLRLPV IEAAFPRQLH PYWPKLQETT RTWLLEKRLM PADKVEEYAD DATA SEQUENCE GLCYTDLMAG YYLGAPDEVL QAIADYSAWF FVWDDRHDRD IVHGRAGAWR DATA SEQUENCE RLRGLLHTAL DSPGDHLHHE DTLVAGFADS VRRLYAFLPA TWNARFARHF DATA SEQUENCE HTVIEAYDRE FHNRTRGIVP GVEEYLELRR LTAAHWIWTD LLEPSSGCEL DATA SEQUENCE PDAVRKHPAY RRAALLSQEF AAWYNDLCSL PKEIAGDEVH NLGISLITHH DATA SEQUENCE SLTLEEAIGE VRRRVEECIT EFLAVERDAL RFADELADGT VRGKELSGAV DATA SEQUENCE RANVGNMRNW FSSVYWFHHE SGRYMVDSWD DRSTPPYVNN 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.566 177.584 -0.030 0.000 1.274 16 A CA 0.000 52.058 52.037 0.035 0.000 0.836 16 A CB 0.000 19.009 19.000 0.016 0.000 0.831 17 V N 3.559 123.421 119.914 -0.085 0.000 2.555 17 V HA 0.305 3.104 4.120 -2.202 0.000 0.286 17 V C -1.861 174.124 176.094 -0.183 0.000 1.044 17 V CA -0.983 61.138 62.300 -0.297 0.000 1.026 17 V CB 0.854 32.356 31.823 -0.535 0.000 0.981 17 V HN 0.788 nan 8.190 nan 0.000 0.480 18 P HA 0.065 nan 4.420 nan 0.000 0.263 18 P C -2.020 175.236 177.300 -0.074 0.000 1.175 18 P CA -0.773 62.269 63.100 -0.097 0.000 0.761 18 P CB 0.004 31.652 31.700 -0.087 0.000 0.794 19 P HA -0.218 nan 4.420 nan 0.000 0.216 19 P C 1.322 178.611 177.300 -0.018 0.000 1.150 19 P CA 1.758 64.843 63.100 -0.025 0.000 0.843 19 P CB -0.288 31.400 31.700 -0.020 0.000 0.787 20 S N -1.709 113.973 115.700 -0.030 0.000 2.507 20 S HA -0.027 3.121 4.470 -2.202 0.000 0.235 20 S C 1.566 176.160 174.600 -0.010 0.000 0.988 20 S CA 0.880 59.063 58.200 -0.027 0.000 0.944 20 S CB -1.085 62.085 63.200 -0.050 0.000 0.762 20 S HN 0.138 nan 8.310 nan 0.000 0.526 21 L N -0.456 120.768 121.223 0.001 0.000 2.781 21 L HA 0.371 3.389 4.340 -2.202 0.000 0.245 21 L C 1.200 178.183 176.870 0.189 0.000 1.118 21 L CA -0.381 54.503 54.840 0.073 0.000 0.918 21 L CB 0.078 42.155 42.059 0.031 0.000 1.246 21 L HN 0.112 nan 8.230 nan 0.000 0.526 22 R N 1.828 122.379 120.500 0.085 0.000 2.491 22 R HA 0.344 3.363 4.340 -2.202 0.000 0.283 22 R C -0.924 175.465 176.300 0.148 0.000 1.072 22 R CA 0.011 56.182 56.100 0.119 0.000 1.048 22 R CB 0.522 30.843 30.300 0.034 0.000 0.983 22 R HN 0.131 nan 8.270 nan 0.000 0.450 23 L N 7.750 129.052 121.223 0.131 0.000 2.417 23 L HA 0.308 3.326 4.340 -2.202 0.000 0.259 23 L C -1.848 174.921 176.870 -0.168 0.000 1.023 23 L CA -1.901 52.903 54.840 -0.061 0.000 0.901 23 L CB 2.011 43.963 42.059 -0.177 0.000 1.227 23 L HN 0.518 nan 8.230 nan 0.000 0.454 24 P HA -0.143 nan 4.420 nan 0.000 0.218 24 P C 1.741 179.004 177.300 -0.062 0.000 1.148 24 P CA 0.811 63.885 63.100 -0.045 0.000 0.822 24 P CB 0.398 32.095 31.700 -0.005 0.000 0.784 25 V N -0.207 119.663 119.914 -0.073 0.000 2.343 25 V HA -0.221 2.577 4.120 -2.202 0.000 0.247 25 V C 2.316 178.388 176.094 -0.037 0.000 1.051 25 V CA 1.509 63.789 62.300 -0.033 0.000 1.036 25 V CB -1.046 30.766 31.823 -0.018 0.000 0.654 25 V HN 0.054 nan 8.190 nan 0.000 0.451 26 I N 0.200 120.602 120.570 -0.279 0.000 2.226 26 I HA -0.209 2.639 4.170 -2.202 0.000 0.245 26 I C 2.510 178.530 176.117 -0.162 0.000 1.100 26 I CA 1.640 62.700 61.300 -0.400 0.000 1.374 26 I CB -1.260 36.141 38.000 -0.998 0.000 1.057 26 I HN 0.456 nan 8.210 nan 0.000 0.413 27 E N 0.685 120.768 120.200 -0.195 0.000 2.150 27 E HA -0.133 2.896 4.350 -2.202 0.000 0.193 27 E C 2.265 178.939 176.600 0.122 0.000 0.985 27 E CA 1.316 57.762 56.400 0.077 0.000 0.814 27 E CB -0.023 29.750 29.700 0.121 0.000 0.752 27 E HN 0.502 nan 8.360 nan 0.000 0.466 28 A N 0.651 123.509 122.820 0.062 0.000 1.911 28 A HA 0.247 3.246 4.320 -2.202 0.000 0.212 28 A C 2.068 179.675 177.584 0.038 0.000 1.189 28 A CA 1.053 53.121 52.037 0.051 0.000 0.639 28 A CB 0.134 19.151 19.000 0.028 0.000 0.839 28 A HN 0.225 nan 8.150 nan 0.000 0.449 29 A N -2.256 120.598 122.820 0.056 0.000 2.431 29 A HA 0.584 3.582 4.320 -2.202 0.000 0.239 29 A C 0.006 177.462 177.584 -0.213 0.000 1.230 29 A CA -0.178 51.826 52.037 -0.056 0.000 0.928 29 A CB 0.052 19.009 19.000 -0.071 0.000 1.006 29 A HN 0.312 nan 8.150 nan 0.000 0.520 30 F N 1.533 121.431 119.950 -0.087 0.000 2.531 30 F HA 0.309 4.717 4.527 -0.198 0.000 0.333 30 F C -2.450 173.361 175.800 0.019 0.000 1.292 30 F CA -2.307 55.647 58.000 -0.076 0.000 1.184 30 F CB 1.233 40.131 39.000 -0.169 0.000 1.426 30 F HN 0.005 nan 8.300 nan 0.000 0.559 31 P HA 0.047 nan 4.420 nan 0.000 0.265 31 P C -0.060 177.320 177.300 0.134 0.000 1.193 31 P CA -0.009 63.156 63.100 0.109 0.000 0.765 31 P CB 0.660 32.383 31.700 0.038 0.000 0.823 32 R N 2.272 122.848 120.500 0.127 0.000 2.623 32 R HA 0.149 3.168 4.340 -2.202 0.000 0.271 32 R C 0.589 176.932 176.300 0.071 0.000 1.043 32 R CA 0.211 56.380 56.100 0.115 0.000 1.083 32 R CB 0.235 30.533 30.300 -0.004 0.000 0.974 32 R HN 0.547 nan 8.270 nan 0.000 0.436 33 Q N 1.354 121.212 119.800 0.097 0.000 2.387 33 Q HA 0.511 3.529 4.340 -2.202 0.000 0.273 33 Q C -1.416 174.633 176.000 0.083 0.000 1.089 33 Q CA -1.080 54.770 55.803 0.079 0.000 0.824 33 Q CB 2.383 31.179 28.738 0.097 0.000 1.367 33 Q HN 0.218 nan 8.270 nan 0.000 0.443 34 L N 1.302 122.570 121.223 0.074 0.000 2.438 34 L HA 0.324 3.342 4.340 -2.202 0.000 0.270 34 L C -1.021 175.958 176.870 0.181 0.000 0.972 34 L CA -0.460 54.439 54.840 0.098 0.000 0.831 34 L CB 1.539 43.605 42.059 0.011 0.000 1.273 34 L HN 0.647 nan 8.230 nan 0.000 0.405 35 H N 6.483 125.653 119.070 0.166 0.000 2.848 35 H HA 0.211 3.444 4.556 -2.205 0.000 0.341 35 H C -1.838 173.630 175.328 0.233 0.000 1.060 35 H CA -1.121 55.044 56.048 0.195 0.000 1.444 35 H CB 1.584 31.488 29.762 0.236 0.000 1.446 35 H HN 0.508 nan 8.280 nan 0.000 0.583 36 P HA -0.175 nan 4.420 nan 0.000 0.225 36 P C 1.034 178.588 177.300 0.424 0.000 1.148 36 P CA 0.969 64.235 63.100 0.278 0.000 0.779 36 P CB -0.123 31.649 31.700 0.121 0.000 0.780 37 Y N -1.110 119.509 120.300 0.533 0.000 2.578 37 Y HA 0.032 3.259 4.550 -2.205 0.000 0.297 37 Y C 2.116 178.116 175.900 0.168 0.000 1.176 37 Y CA -0.568 57.690 58.100 0.262 0.000 1.315 37 Y CB -0.791 37.758 38.460 0.147 0.000 1.031 37 Y HN -0.130 nan 8.280 nan 0.000 0.524 38 W N 2.331 123.690 121.300 0.098 0.000 2.318 38 W HA -0.174 3.170 4.660 -2.194 0.000 0.313 38 W C -0.969 175.490 176.519 -0.101 0.000 1.221 38 W CA 1.988 59.332 57.345 -0.002 0.000 1.266 38 W CB -1.391 28.118 29.460 0.083 0.000 1.150 38 W HN 0.064 nan 8.180 nan 0.000 0.496 39 P HA -0.223 nan 4.420 nan 0.000 0.216 39 P C 1.397 178.307 177.300 -0.649 0.000 1.153 39 P CA 2.342 65.031 63.100 -0.685 0.000 0.848 39 P CB -0.164 31.409 31.700 -0.212 0.000 0.787 40 K N -0.141 119.906 120.400 -0.589 0.000 2.057 40 K HA -0.111 2.888 4.320 -2.202 0.000 0.206 40 K C 1.914 178.098 176.600 -0.694 0.000 1.050 40 K CA 1.103 57.025 56.287 -0.608 0.000 0.935 40 K CB -1.416 30.645 32.500 -0.732 0.000 0.715 40 K HN -0.073 nan 8.250 nan 0.000 0.439 41 L N 1.481 122.139 121.223 -0.942 0.000 2.013 41 L HA -0.242 2.777 4.340 -2.202 0.000 0.212 41 L C 2.510 179.164 176.870 -0.361 0.000 1.073 41 L CA 2.115 56.636 54.840 -0.532 0.000 0.753 41 L CB -0.767 41.102 42.059 -0.316 0.000 0.890 41 L HN 0.472 nan 8.230 nan 0.000 0.432 42 Q N -0.746 118.694 119.800 -0.599 0.000 2.077 42 Q HA -0.322 2.696 4.340 -2.202 0.000 0.206 42 Q C 2.237 178.101 176.000 -0.227 0.000 0.989 42 Q CA 2.425 57.970 55.803 -0.431 0.000 0.853 42 Q CB -0.199 28.096 28.738 -0.738 0.000 0.907 42 Q HN 0.715 nan 8.270 nan 0.000 0.418 43 E N -1.140 118.901 120.200 -0.265 0.000 2.107 43 E HA -0.115 2.914 4.350 -2.202 0.000 0.191 43 E C 1.746 178.315 176.600 -0.050 0.000 0.982 43 E CA 1.522 57.843 56.400 -0.132 0.000 0.809 43 E CB 0.098 29.717 29.700 -0.134 0.000 0.756 43 E HN 0.331 nan 8.360 nan 0.000 0.459 44 T N -0.192 114.321 114.554 -0.068 0.000 2.788 44 T HA -0.114 2.914 4.350 -2.202 0.000 0.268 44 T C 1.801 176.569 174.700 0.113 0.000 1.044 44 T CA 1.657 63.771 62.100 0.024 0.000 1.139 44 T CB -0.360 68.518 68.868 0.016 0.000 0.867 44 T HN 0.210 nan 8.240 nan 0.000 0.454 45 T N 1.356 115.967 114.554 0.094 0.000 2.857 45 T HA -0.002 3.026 4.350 -2.202 0.000 0.266 45 T C 2.033 176.903 174.700 0.283 0.000 1.048 45 T CA 0.712 62.939 62.100 0.212 0.000 1.139 45 T CB -0.106 68.873 68.868 0.185 0.000 0.874 45 T HN 0.281 nan 8.240 nan 0.000 0.455 46 R N 0.631 121.232 120.500 0.168 0.000 2.096 46 R HA -0.141 2.877 4.340 -2.202 0.000 0.240 46 R C 2.392 178.786 176.300 0.158 0.000 1.139 46 R CA 1.875 58.063 56.100 0.146 0.000 0.952 46 R CB -0.569 29.772 30.300 0.068 0.000 0.854 46 R HN 0.272 nan 8.270 nan 0.000 0.436 47 T N -0.461 114.181 114.554 0.145 0.000 2.788 47 T HA -0.193 2.836 4.350 -2.202 0.000 0.268 47 T C 1.017 175.838 174.700 0.202 0.000 1.044 47 T CA 1.469 63.652 62.100 0.138 0.000 1.139 47 T CB -0.313 68.625 68.868 0.115 0.000 0.867 47 T HN 0.525 nan 8.240 nan 0.000 0.454 48 W N 1.488 122.833 121.300 0.076 0.000 2.409 48 W HA 0.064 3.404 4.660 -2.200 0.000 0.299 48 W C 1.692 178.281 176.519 0.118 0.000 1.203 48 W CA 0.588 57.990 57.345 0.095 0.000 1.298 48 W CB -0.452 29.073 29.460 0.109 0.000 1.127 48 W HN 0.139 nan 8.180 nan 0.000 0.528 49 L N 0.160 121.554 121.223 0.285 0.000 2.042 49 L HA -0.284 2.735 4.340 -2.202 0.000 0.210 49 L C 2.525 179.396 176.870 0.001 0.000 1.076 49 L CA 1.378 56.287 54.840 0.115 0.000 0.749 49 L CB -1.076 41.126 42.059 0.238 0.000 0.893 49 L HN 0.083 nan 8.230 nan 0.000 0.432 50 L N -0.540 120.711 121.223 0.046 0.000 1.994 50 L HA -0.218 2.800 4.340 -2.202 0.000 0.208 50 L C 2.661 179.516 176.870 -0.025 0.000 1.071 50 L CA 1.463 56.315 54.840 0.020 0.000 0.745 50 L CB -0.522 41.562 42.059 0.042 0.000 0.892 50 L HN 0.293 nan 8.230 nan 0.000 0.431 51 E N -0.117 120.060 120.200 -0.038 0.000 2.153 51 E HA -0.197 2.832 4.350 -2.202 0.000 0.194 51 E C 1.697 178.217 176.600 -0.133 0.000 0.988 51 E CA 0.777 57.143 56.400 -0.058 0.000 0.811 51 E CB -0.004 29.686 29.700 -0.018 0.000 0.746 51 E HN 0.302 nan 8.360 nan 0.000 0.466 52 K N 0.453 120.681 120.400 -0.287 0.000 2.444 52 K HA 0.083 3.082 4.320 -2.202 0.000 0.193 52 K C 0.141 176.643 176.600 -0.163 0.000 1.024 52 K CA 0.023 56.115 56.287 -0.325 0.000 1.077 52 K CB 0.156 32.227 32.500 -0.715 0.000 0.833 52 K HN 0.105 nan 8.250 nan 0.000 0.517 53 R N 0.438 120.880 120.500 -0.096 0.000 3.416 53 R HA -0.176 2.843 4.340 -2.202 0.000 0.263 53 R C 0.697 176.997 176.300 0.000 0.000 1.053 53 R CA 0.207 56.292 56.100 -0.025 0.000 0.705 53 R CB -2.416 27.883 30.300 -0.002 0.000 1.124 53 R HN 0.169 nan 8.270 nan 0.000 0.444 54 L N -0.718 120.498 121.223 -0.012 0.000 2.341 54 L HA 0.144 3.163 4.340 -2.202 0.000 0.214 54 L C 1.048 177.977 176.870 0.098 0.000 1.115 54 L CA 0.987 55.858 54.840 0.052 0.000 0.820 54 L CB 0.149 42.243 42.059 0.059 0.000 0.944 54 L HN 0.235 nan 8.230 nan 0.000 0.452 55 M N -1.307 118.347 119.600 0.091 0.000 2.484 55 M HA 0.399 3.558 4.480 -2.202 0.000 0.289 55 M C -2.509 173.841 176.300 0.082 0.000 1.206 55 M CA -1.807 53.559 55.300 0.109 0.000 0.892 55 M CB 2.430 35.118 32.600 0.146 0.000 1.712 55 M HN -0.355 nan 8.290 nan 0.000 0.462 56 P HA 0.057 nan 4.420 nan 0.000 0.266 56 P C -0.088 177.245 177.300 0.055 0.000 1.193 56 P CA 0.169 63.305 63.100 0.060 0.000 0.770 56 P CB 0.539 32.276 31.700 0.062 0.000 0.836 57 A N 3.499 126.341 122.820 0.036 0.000 1.940 57 A HA -0.230 2.768 4.320 -2.202 0.000 0.219 57 A C 1.781 179.373 177.584 0.014 0.000 1.176 57 A CA 2.095 54.147 52.037 0.026 0.000 0.631 57 A CB -1.123 17.887 19.000 0.017 0.000 0.814 57 A HN 0.687 nan 8.150 nan 0.000 0.446 58 D N -0.268 120.138 120.400 0.009 0.000 2.183 58 D HA -0.148 3.171 4.640 -2.202 0.000 0.203 58 D C 1.635 177.909 176.300 -0.045 0.000 0.969 58 D CA 1.403 55.390 54.000 -0.021 0.000 0.842 58 D CB -0.440 40.350 40.800 -0.018 0.000 0.957 58 D HN 0.489 nan 8.370 nan 0.000 0.484 59 K N 0.379 120.799 120.400 0.033 0.000 2.116 59 K HA 0.015 3.014 4.320 -2.202 0.000 0.203 59 K C 2.355 179.020 176.600 0.108 0.000 1.052 59 K CA 0.513 56.874 56.287 0.123 0.000 0.952 59 K CB 0.164 32.821 32.500 0.262 0.000 0.729 59 K HN 0.015 nan 8.250 nan 0.000 0.446 60 V N 1.678 121.639 119.914 0.079 0.000 2.287 60 V HA -0.257 2.541 4.120 -2.202 0.000 0.248 60 V C 2.334 178.436 176.094 0.013 0.000 1.053 60 V CA 2.078 64.419 62.300 0.069 0.000 1.027 60 V CB -0.415 31.448 31.823 0.067 0.000 0.646 60 V HN 0.338 nan 8.190 nan 0.000 0.447 61 E N 0.553 120.737 120.200 -0.027 0.000 2.077 61 E HA -0.255 2.773 4.350 -2.202 0.000 0.193 61 E C 2.210 178.740 176.600 -0.116 0.000 0.989 61 E CA 2.004 58.370 56.400 -0.056 0.000 0.800 61 E CB -0.241 29.424 29.700 -0.057 0.000 0.746 61 E HN 0.684 nan 8.360 nan 0.000 0.452 62 E N -2.099 117.955 120.200 -0.244 0.000 2.112 62 E HA -0.123 2.906 4.350 -2.202 0.000 0.190 62 E C 0.947 177.308 176.600 -0.399 0.000 0.979 62 E CA 0.887 57.019 56.400 -0.447 0.000 0.814 62 E CB 0.049 29.245 29.700 -0.841 0.000 0.762 62 E HN 0.364 nan 8.360 nan 0.000 0.460 63 Y N -1.471 118.832 120.300 0.005 0.000 2.526 63 Y HA 0.427 3.655 4.550 -2.203 0.000 0.265 63 Y C 1.777 177.624 175.900 -0.088 0.000 1.092 63 Y CA 0.114 58.202 58.100 -0.021 0.000 1.277 63 Y CB -0.302 38.169 38.460 0.019 0.000 1.228 63 Y HN 0.080 nan 8.280 nan 0.000 0.507 64 A N 0.672 123.535 122.820 0.071 0.000 1.865 64 A HA -0.197 2.802 4.320 -2.202 0.000 0.217 64 A C 1.778 179.325 177.584 -0.062 0.000 1.191 64 A CA 2.369 54.399 52.037 -0.013 0.000 0.623 64 A CB -0.753 18.276 19.000 0.048 0.000 0.826 64 A HN 0.303 nan 8.150 nan 0.000 0.444 65 D N -0.399 119.998 120.400 -0.004 0.000 2.149 65 D HA -0.088 3.230 4.640 -2.202 0.000 0.198 65 D C 1.999 178.301 176.300 0.004 0.000 0.990 65 D CA 1.485 55.498 54.000 0.023 0.000 0.839 65 D CB -0.727 40.100 40.800 0.046 0.000 0.948 65 D HN 0.460 nan 8.370 nan 0.000 0.460 66 G N 0.161 108.952 108.800 -0.015 0.000 2.509 66 G HA2 -0.139 2.499 3.960 -2.202 0.000 0.218 66 G HA3 -0.139 2.499 3.960 -2.202 0.000 0.218 66 G C 1.618 176.429 174.900 -0.148 0.000 1.124 66 G CA 0.044 45.128 45.100 -0.027 0.000 0.776 66 G HN 0.267 nan 8.290 nan 0.000 0.547 67 L N -0.661 120.378 121.223 -0.307 0.000 2.291 67 L HA 0.065 3.084 4.340 -2.202 0.000 0.214 67 L C 1.572 178.162 176.870 -0.468 0.000 1.120 67 L CA -0.131 54.317 54.840 -0.654 0.000 0.799 67 L CB -0.153 41.150 42.059 -1.260 0.000 0.925 67 L HN 0.238 nan 8.230 nan 0.000 0.446 68 C N -1.235 117.968 119.300 -0.161 0.000 4.397 68 C HA -0.218 2.921 4.460 -2.202 0.000 0.291 68 C C 1.744 176.958 174.990 0.372 0.000 1.408 68 C CA -0.077 59.040 59.018 0.165 0.000 1.971 68 C CB -3.020 24.849 27.740 0.215 0.000 1.258 68 C HN 0.464 nan 8.230 nan 0.000 0.795 69 Y N 1.142 121.542 120.300 0.168 0.000 2.242 69 Y HA -0.158 3.070 4.550 -2.205 0.000 0.291 69 Y C 2.563 178.584 175.900 0.201 0.000 1.137 69 Y CA 2.037 60.194 58.100 0.095 0.000 1.181 69 Y CB -1.257 37.241 38.460 0.063 0.000 0.989 69 Y HN 0.710 nan 8.280 nan 0.000 0.527 70 T N -2.544 112.266 114.554 0.426 0.000 2.904 70 T HA -0.125 2.904 4.350 -2.202 0.000 0.267 70 T C 1.303 176.309 174.700 0.509 0.000 1.059 70 T CA 1.497 63.855 62.100 0.431 0.000 1.137 70 T CB -0.435 68.646 68.868 0.355 0.000 0.879 70 T HN 0.159 nan 8.240 nan 0.000 0.467 71 D N 1.448 122.138 120.400 0.483 0.000 2.144 71 D HA -0.003 3.316 4.640 -2.202 0.000 0.199 71 D C 1.908 178.306 176.300 0.164 0.000 0.984 71 D CA 0.645 54.738 54.000 0.155 0.000 0.834 71 D CB -0.515 40.307 40.800 0.037 0.000 0.955 71 D HN 0.299 nan 8.370 nan 0.000 0.465 72 L N -0.027 121.306 121.223 0.183 0.000 2.046 72 L HA -0.120 2.899 4.340 -2.202 0.000 0.208 72 L C 1.856 178.861 176.870 0.225 0.000 1.077 72 L CA 1.616 56.498 54.840 0.070 0.000 0.747 72 L CB -0.340 41.500 42.059 -0.366 0.000 0.896 72 L HN -0.026 nan 8.230 nan 0.000 0.432 73 M N -0.637 119.118 119.600 0.258 0.000 2.200 73 M HA 0.001 3.159 4.480 -2.202 0.000 0.265 73 M C 2.333 178.822 176.300 0.315 0.000 1.066 73 M CA 1.547 57.034 55.300 0.312 0.000 1.127 73 M CB -1.597 31.200 32.600 0.329 0.000 1.379 73 M HN 0.439 nan 8.290 nan 0.000 0.420 74 A N -0.322 122.687 122.820 0.314 0.000 2.119 74 A HA 0.137 3.135 4.320 -2.202 0.000 0.217 74 A C 2.164 179.912 177.584 0.273 0.000 1.153 74 A CA 1.442 53.670 52.037 0.319 0.000 0.692 74 A CB -1.064 18.199 19.000 0.439 0.000 0.799 74 A HN 0.530 nan 8.150 nan 0.000 0.458 75 G N -2.826 106.113 108.800 0.231 0.000 2.985 75 G HA2 0.145 2.784 3.960 -2.202 0.000 0.209 75 G HA3 0.145 2.784 3.960 -2.202 0.000 0.209 75 G C 1.046 176.122 174.900 0.293 0.000 1.165 75 G CA 0.856 46.089 45.100 0.221 0.000 0.776 75 G HN 0.464 nan 8.290 nan 0.000 0.541 76 Y N 0.115 120.462 120.300 0.078 0.000 2.583 76 Y HA 0.348 3.573 4.550 -2.207 0.000 0.270 76 Y C 0.161 175.945 175.900 -0.194 0.000 1.113 76 Y CA -0.953 57.076 58.100 -0.118 0.000 1.307 76 Y CB 0.136 38.313 38.460 -0.471 0.000 1.369 76 Y HN 0.088 nan 8.280 nan 0.000 0.506 77 Y N 3.128 123.439 120.300 0.018 0.000 2.830 77 Y HA 0.229 3.467 4.550 -2.188 0.000 0.371 77 Y C 0.080 176.040 175.900 0.100 0.000 1.246 77 Y CA -0.842 57.184 58.100 -0.125 0.000 1.890 77 Y CB -0.764 37.566 38.460 -0.216 0.000 1.995 77 Y HN -0.088 nan 8.280 nan 0.000 0.430 78 L N 0.632 121.997 121.223 0.236 0.000 2.483 78 L HA 0.118 3.137 4.340 -2.202 0.000 0.276 78 L C 1.459 178.421 176.870 0.154 0.000 1.213 78 L CA 1.366 56.339 54.840 0.221 0.000 0.843 78 L CB 0.208 42.349 42.059 0.136 0.000 1.107 78 L HN 0.804 nan 8.230 nan 0.000 0.487 79 G N 2.253 111.091 108.800 0.063 0.000 2.225 79 G HA2 -0.255 2.383 3.960 -2.202 0.000 0.254 79 G HA3 -0.255 2.383 3.960 -2.202 0.000 0.254 79 G C 0.575 175.518 174.900 0.071 0.000 0.988 79 G CA 0.249 45.361 45.100 0.018 0.000 0.625 79 G HN 1.030 nan 8.290 nan 0.000 0.527 80 A N 1.468 124.398 122.820 0.183 0.000 2.511 80 A HA 0.578 3.577 4.320 -2.202 0.000 0.242 80 A C -1.182 176.433 177.584 0.052 0.000 1.069 80 A CA -0.070 51.995 52.037 0.047 0.000 0.763 80 A CB -0.018 18.963 19.000 -0.032 0.000 1.001 80 A HN 0.257 nan 8.150 nan 0.000 0.498 81 P HA 0.034 nan 4.420 nan 0.000 0.268 81 P C 0.037 177.183 177.300 -0.257 0.000 1.208 81 P CA -0.093 62.903 63.100 -0.173 0.000 0.777 81 P CB 0.499 32.041 31.700 -0.263 0.000 0.875 82 D N 1.201 121.405 120.400 -0.326 0.000 2.123 82 D HA -0.185 3.134 4.640 -2.202 0.000 0.196 82 D C 1.601 177.562 176.300 -0.565 0.000 0.992 82 D CA 1.410 54.992 54.000 -0.697 0.000 0.833 82 D CB -0.302 39.844 40.800 -1.089 0.000 0.954 82 D HN 0.600 nan 8.370 nan 0.000 0.455 83 E N 0.280 120.262 120.200 -0.362 0.000 2.110 83 E HA -0.130 2.898 4.350 -2.202 0.000 0.193 83 E C 2.016 178.484 176.600 -0.220 0.000 0.988 83 E CA 0.599 56.883 56.400 -0.194 0.000 0.804 83 E CB 0.245 29.917 29.700 -0.047 0.000 0.745 83 E HN 0.025 nan 8.360 nan 0.000 0.458 84 V N 0.871 120.474 119.914 -0.518 0.000 2.323 84 V HA -0.222 2.577 4.120 -2.202 0.000 0.244 84 V C 2.347 178.215 176.094 -0.377 0.000 1.041 84 V CA 1.305 63.139 62.300 -0.775 0.000 1.025 84 V CB -0.430 30.819 31.823 -0.957 0.000 0.656 84 V HN 0.310 nan 8.190 nan 0.000 0.451 85 L N 0.069 121.110 121.223 -0.304 0.000 2.042 85 L HA -0.233 2.786 4.340 -2.202 0.000 0.210 85 L C 2.500 179.344 176.870 -0.042 0.000 1.076 85 L CA 2.200 56.941 54.840 -0.164 0.000 0.749 85 L CB -0.685 41.236 42.059 -0.229 0.000 0.893 85 L HN 0.360 nan 8.230 nan 0.000 0.432 86 Q N -0.582 119.200 119.800 -0.030 0.000 2.061 86 Q HA -0.171 2.847 4.340 -2.202 0.000 0.204 86 Q C 2.174 178.138 176.000 -0.059 0.000 0.984 86 Q CA 2.225 58.045 55.803 0.028 0.000 0.846 86 Q CB -0.458 28.313 28.738 0.055 0.000 0.902 86 Q HN 0.599 nan 8.270 nan 0.000 0.421 87 A N -0.094 122.695 122.820 -0.051 0.000 1.898 87 A HA -0.127 2.872 4.320 -2.202 0.000 0.216 87 A C 2.134 179.699 177.584 -0.031 0.000 1.181 87 A CA 1.406 53.400 52.037 -0.070 0.000 0.620 87 A CB -0.703 18.344 19.000 0.078 0.000 0.819 87 A HN 0.473 nan 8.150 nan 0.000 0.442 88 I N -0.316 120.257 120.570 0.006 0.000 2.226 88 I HA -0.281 2.567 4.170 -2.202 0.000 0.245 88 I C 2.923 179.195 176.117 0.258 0.000 1.100 88 I CA 1.127 62.509 61.300 0.137 0.000 1.374 88 I CB -0.256 37.759 38.000 0.025 0.000 1.057 88 I HN 0.364 nan 8.210 nan 0.000 0.413 89 A N 0.210 123.127 122.820 0.162 0.000 1.968 89 A HA -0.184 2.815 4.320 -2.202 0.000 0.217 89 A C 1.904 179.582 177.584 0.158 0.000 1.169 89 A CA 1.675 53.837 52.037 0.207 0.000 0.638 89 A CB -0.428 18.678 19.000 0.176 0.000 0.812 89 A HN 0.323 nan 8.150 nan 0.000 0.446 90 D N -1.421 118.933 120.400 -0.076 0.000 2.097 90 D HA -0.146 3.173 4.640 -2.202 0.000 0.197 90 D C 1.682 177.937 176.300 -0.074 0.000 0.984 90 D CA 1.514 55.245 54.000 -0.448 0.000 0.826 90 D CB -0.567 39.368 40.800 -1.442 0.000 0.973 90 D HN 0.577 nan 8.370 nan 0.000 0.460 91 Y N 1.994 122.270 120.300 -0.041 0.000 2.165 91 Y HA -0.251 2.977 4.550 -2.205 0.000 0.286 91 Y C 2.331 178.582 175.900 0.586 0.000 1.155 91 Y CA 1.690 59.938 58.100 0.246 0.000 1.164 91 Y CB -0.248 38.290 38.460 0.130 0.000 0.978 91 Y HN -0.147 nan 8.280 nan 0.000 0.513 92 S N 0.332 116.319 115.700 0.480 0.000 2.368 92 S HA -0.165 2.984 4.470 -2.202 0.000 0.224 92 S C 2.279 177.138 174.600 0.431 0.000 1.029 92 S CA 1.019 59.486 58.200 0.446 0.000 0.988 92 S CB -0.799 62.643 63.200 0.404 0.000 0.838 92 S HN 0.642 nan 8.310 nan 0.000 0.462 93 A N 0.532 123.641 122.820 0.481 0.000 1.930 93 A HA -0.124 2.874 4.320 -2.202 0.000 0.217 93 A C 1.813 179.717 177.584 0.533 0.000 1.175 93 A CA 1.328 53.688 52.037 0.538 0.000 0.627 93 A CB -1.062 18.307 19.000 0.615 0.000 0.815 93 A HN 0.713 nan 8.150 nan 0.000 0.443 94 W N -0.363 121.209 121.300 0.453 0.000 2.338 94 W HA -0.241 3.096 4.660 -2.205 0.000 0.304 94 W C 1.862 178.578 176.519 0.327 0.000 1.212 94 W CA 1.946 59.534 57.345 0.404 0.000 1.264 94 W CB -0.495 29.205 29.460 0.400 0.000 1.142 94 W HN 0.336 nan 8.180 nan 0.000 0.512 95 F N -0.506 119.491 119.950 0.079 0.000 2.134 95 F HA -0.193 3.016 4.527 -2.196 0.000 0.299 95 F C 2.124 177.830 175.800 -0.157 0.000 1.097 95 F CA 1.863 59.795 58.000 -0.113 0.000 1.264 95 F CB -0.581 38.443 39.000 0.039 0.000 1.001 95 F HN -0.172 nan 8.300 nan 0.000 0.479 96 F N -0.578 119.460 119.950 0.146 0.000 2.102 96 F HA -0.232 2.971 4.527 -2.206 0.000 0.298 96 F C 2.243 178.068 175.800 0.041 0.000 1.105 96 F CA 1.329 59.324 58.000 -0.007 0.000 1.239 96 F CB -0.863 37.815 39.000 -0.538 0.000 0.991 96 F HN -0.280 nan 8.300 nan 0.000 0.474 97 V N -1.378 118.655 119.914 0.198 0.000 2.515 97 V HA -0.290 2.508 4.120 -2.202 0.000 0.250 97 V C 1.890 177.992 176.094 0.014 0.000 1.058 97 V CA 1.527 63.903 62.300 0.127 0.000 1.064 97 V CB -0.739 31.158 31.823 0.122 0.000 0.675 97 V HN 0.578 nan 8.190 nan 0.000 0.461 98 W N 1.562 122.565 121.300 -0.494 0.000 2.381 98 W HA -0.146 3.191 4.660 -2.205 0.000 0.301 98 W C 2.077 178.514 176.519 -0.137 0.000 1.205 98 W CA 1.594 58.617 57.345 -0.537 0.000 1.285 98 W CB -0.529 28.167 29.460 -1.272 0.000 1.133 98 W HN 0.418 nan 8.180 nan 0.000 0.521 99 D N -0.033 120.304 120.400 -0.105 0.000 2.149 99 D HA -0.231 3.087 4.640 -2.202 0.000 0.198 99 D C 1.644 177.993 176.300 0.082 0.000 0.990 99 D CA 2.072 56.073 54.000 0.002 0.000 0.839 99 D CB -0.141 40.773 40.800 0.190 0.000 0.948 99 D HN 0.027 nan 8.370 nan 0.000 0.460 100 D N -0.747 119.730 120.400 0.127 0.000 2.123 100 D HA -0.120 3.198 4.640 -2.202 0.000 0.200 100 D C 2.061 178.419 176.300 0.096 0.000 0.976 100 D CA 0.628 54.704 54.000 0.128 0.000 0.831 100 D CB -0.266 40.638 40.800 0.174 0.000 0.974 100 D HN 0.133 nan 8.370 nan 0.000 0.469 101 R N 0.529 121.103 120.500 0.123 0.000 2.073 101 R HA -0.170 2.849 4.340 -2.202 0.000 0.234 101 R C 2.283 178.697 176.300 0.189 0.000 1.134 101 R CA 1.610 57.816 56.100 0.178 0.000 0.952 101 R CB -0.935 29.520 30.300 0.258 0.000 0.850 101 R HN 0.339 nan 8.270 nan 0.000 0.433 102 H N -0.273 118.799 119.070 0.003 0.000 2.319 102 H HA -0.176 3.059 4.556 -2.202 0.000 0.299 102 H C 1.443 176.674 175.328 -0.161 0.000 1.092 102 H CA 2.326 58.277 56.048 -0.162 0.000 1.302 102 H CB -0.293 29.218 29.762 -0.418 0.000 1.373 102 H HN 0.471 nan 8.280 nan 0.000 0.497 103 D N -0.330 120.002 120.400 -0.113 0.000 2.104 103 D HA -0.155 3.164 4.640 -2.202 0.000 0.194 103 D C 2.397 178.581 176.300 -0.192 0.000 0.994 103 D CA 1.101 54.988 54.000 -0.189 0.000 0.830 103 D CB 0.100 40.859 40.800 -0.068 0.000 0.959 103 D HN 0.135 nan 8.370 nan 0.000 0.452 104 R N 0.462 120.916 120.500 -0.077 0.000 2.092 104 R HA -0.070 2.948 4.340 -2.202 0.000 0.231 104 R C 1.712 178.024 176.300 0.020 0.000 1.119 104 R CA 1.091 57.172 56.100 -0.033 0.000 0.970 104 R CB -0.796 29.565 30.300 0.101 0.000 0.864 104 R HN 0.394 nan 8.270 nan 0.000 0.440 105 D N 0.588 121.037 120.400 0.082 0.000 2.144 105 D HA -0.086 3.232 4.640 -2.202 0.000 0.199 105 D C 2.014 178.357 176.300 0.072 0.000 0.984 105 D CA 0.854 54.974 54.000 0.200 0.000 0.834 105 D CB -0.113 40.922 40.800 0.392 0.000 0.955 105 D HN 0.205 nan 8.370 nan 0.000 0.465 106 I N 0.130 120.548 120.570 -0.252 0.000 2.202 106 I HA -0.202 2.647 4.170 -2.202 0.000 0.242 106 I C 2.387 178.275 176.117 -0.381 0.000 1.091 106 I CA 0.526 61.464 61.300 -0.604 0.000 1.368 106 I CB -0.093 37.419 38.000 -0.812 0.000 1.058 106 I HN -0.129 nan 8.210 nan 0.000 0.410 107 V N 0.300 120.001 119.914 -0.354 0.000 2.407 107 V HA -0.275 2.524 4.120 -2.202 0.000 0.248 107 V C 2.045 177.912 176.094 -0.378 0.000 1.055 107 V CA 1.706 63.770 62.300 -0.394 0.000 1.049 107 V CB -0.877 30.655 31.823 -0.484 0.000 0.662 107 V HN 0.454 nan 8.190 nan 0.000 0.455 108 H N -0.254 118.782 119.070 -0.056 0.000 2.526 108 H HA 0.280 3.515 4.556 -2.202 0.000 0.274 108 H C 1.897 177.235 175.328 0.017 0.000 0.999 108 H CA 0.586 56.627 56.048 -0.012 0.000 1.157 108 H CB -0.033 29.736 29.762 0.012 0.000 1.407 108 H HN 0.488 nan 8.280 nan 0.000 0.568 109 G N 1.998 110.843 108.800 0.075 0.000 2.221 109 G HA2 -0.344 2.295 3.960 -2.202 0.000 0.265 109 G HA3 -0.344 2.295 3.960 -2.202 0.000 0.265 109 G C 0.399 175.423 174.900 0.206 0.000 1.041 109 G CA -0.148 45.013 45.100 0.101 0.000 0.807 109 G HN 0.409 nan 8.290 nan 0.000 0.502 110 R N -0.094 120.568 120.500 0.270 0.000 4.138 110 R HA 0.501 3.519 4.340 -2.202 0.000 0.206 110 R C 1.935 178.444 176.300 0.349 0.000 1.667 110 R CA 0.267 56.532 56.100 0.275 0.000 1.481 110 R CB 0.184 30.631 30.300 0.245 0.000 1.388 110 R HN 0.375 nan 8.270 nan 0.000 0.776 111 A N 1.105 124.137 122.820 0.353 0.000 1.933 111 A HA -0.103 2.895 4.320 -2.202 0.000 0.218 111 A C 2.181 179.837 177.584 0.120 0.000 1.175 111 A CA 1.746 53.947 52.037 0.272 0.000 0.628 111 A CB -0.428 18.761 19.000 0.316 0.000 0.814 111 A HN 0.630 nan 8.150 nan 0.000 0.444 112 G N -0.715 108.161 108.800 0.127 0.000 2.394 112 G HA2 0.088 2.727 3.960 -2.202 0.000 0.215 112 G HA3 0.088 2.727 3.960 -2.202 0.000 0.215 112 G C 1.730 176.668 174.900 0.064 0.000 1.165 112 G CA 1.211 46.358 45.100 0.078 0.000 0.784 112 G HN 0.754 nan 8.290 nan 0.000 0.535 113 A N 0.381 123.267 122.820 0.111 0.000 1.933 113 A HA -0.075 2.924 4.320 -2.202 0.000 0.218 113 A C 2.164 179.811 177.584 0.105 0.000 1.175 113 A CA 1.531 53.637 52.037 0.115 0.000 0.628 113 A CB -0.752 18.344 19.000 0.160 0.000 0.814 113 A HN 0.629 nan 8.150 nan 0.000 0.444 114 W N 0.900 122.177 121.300 -0.039 0.000 2.381 114 W HA -0.160 3.178 4.660 -2.203 0.000 0.301 114 W C 2.269 178.713 176.519 -0.125 0.000 1.205 114 W CA 1.661 58.934 57.345 -0.120 0.000 1.285 114 W CB -0.314 28.869 29.460 -0.462 0.000 1.133 114 W HN 0.406 nan 8.180 nan 0.000 0.521 115 R N 0.834 121.139 120.500 -0.324 0.000 2.081 115 R HA -0.177 2.842 4.340 -2.202 0.000 0.235 115 R C 2.474 178.610 176.300 -0.273 0.000 1.131 115 R CA 1.819 57.731 56.100 -0.312 0.000 0.960 115 R CB -0.415 29.835 30.300 -0.082 0.000 0.856 115 R HN 0.132 nan 8.270 nan 0.000 0.436 116 R N 0.137 120.537 120.500 -0.166 0.000 2.092 116 R HA -0.114 2.905 4.340 -2.202 0.000 0.231 116 R C 2.372 178.569 176.300 -0.171 0.000 1.119 116 R CA 1.197 57.233 56.100 -0.108 0.000 0.970 116 R CB -0.434 29.851 30.300 -0.024 0.000 0.864 116 R HN 0.204 nan 8.270 nan 0.000 0.440 117 L N 1.522 122.600 121.223 -0.240 0.000 2.017 117 L HA -0.180 2.839 4.340 -2.202 0.000 0.208 117 L C 2.486 179.093 176.870 -0.440 0.000 1.073 117 L CA 1.738 56.411 54.840 -0.279 0.000 0.745 117 L CB -0.490 41.459 42.059 -0.183 0.000 0.894 117 L HN 0.028 nan 8.230 nan 0.000 0.432 118 R N -0.566 119.504 120.500 -0.716 0.000 2.096 118 R HA -0.174 2.844 4.340 -2.202 0.000 0.240 118 R C 2.117 178.281 176.300 -0.227 0.000 1.139 118 R CA 1.790 57.520 56.100 -0.616 0.000 0.952 118 R CB -0.963 28.898 30.300 -0.731 0.000 0.854 118 R HN 0.544 nan 8.270 nan 0.000 0.436 119 G N 0.974 109.685 108.800 -0.148 0.000 2.402 119 G HA2 -0.186 2.453 3.960 -2.202 0.000 0.216 119 G HA3 -0.186 2.453 3.960 -2.202 0.000 0.216 119 G C 1.557 176.437 174.900 -0.033 0.000 1.162 119 G CA 0.518 45.614 45.100 -0.006 0.000 0.777 119 G HN 0.253 nan 8.290 nan 0.000 0.539 120 L N -0.051 121.097 121.223 -0.126 0.000 2.083 120 L HA 0.012 3.030 4.340 -2.202 0.000 0.209 120 L C 2.872 179.577 176.870 -0.275 0.000 1.083 120 L CA 0.517 55.252 54.840 -0.175 0.000 0.752 120 L CB -0.306 41.612 42.059 -0.235 0.000 0.899 120 L HN 0.196 nan 8.230 nan 0.000 0.433 121 L N -1.516 119.489 121.223 -0.364 0.000 2.056 121 L HA -0.210 2.809 4.340 -2.202 0.000 0.207 121 L C 2.745 179.436 176.870 -0.299 0.000 1.078 121 L CA 0.909 55.416 54.840 -0.554 0.000 0.749 121 L CB -0.910 40.638 42.059 -0.852 0.000 0.901 121 L HN 0.337 nan 8.230 nan 0.000 0.433 122 H N -0.229 118.768 119.070 -0.123 0.000 2.319 122 H HA -0.153 3.081 4.556 -2.202 0.000 0.297 122 H C 2.350 177.746 175.328 0.113 0.000 1.097 122 H CA 2.089 58.191 56.048 0.090 0.000 1.285 122 H CB -0.379 29.464 29.762 0.134 0.000 1.368 122 H HN 0.319 nan 8.280 nan 0.000 0.495 123 T N 0.788 115.413 114.554 0.117 0.000 2.777 123 T HA -0.062 2.967 4.350 -2.202 0.000 0.266 123 T C 2.303 176.937 174.700 -0.110 0.000 1.040 123 T CA 1.161 63.289 62.100 0.047 0.000 1.141 123 T CB -0.387 68.510 68.868 0.047 0.000 0.868 123 T HN 0.441 nan 8.240 nan 0.000 0.444 124 A N 1.212 123.805 122.820 -0.379 0.000 1.972 124 A HA 0.023 3.021 4.320 -2.202 0.000 0.219 124 A C 2.209 179.749 177.584 -0.074 0.000 1.169 124 A CA 1.074 52.808 52.037 -0.504 0.000 0.635 124 A CB -0.695 18.048 19.000 -0.428 0.000 0.810 124 A HN 0.413 nan 8.150 nan 0.000 0.446 125 L N -0.247 121.041 121.223 0.109 0.000 2.141 125 L HA -0.111 2.908 4.340 -2.202 0.000 0.209 125 L C 1.275 178.231 176.870 0.143 0.000 1.094 125 L CA 2.292 57.201 54.840 0.116 0.000 0.763 125 L CB -0.425 41.704 42.059 0.117 0.000 0.908 125 L HN 0.296 nan 8.230 nan 0.000 0.437 126 D N -1.177 119.325 120.400 0.170 0.000 2.249 126 D HA 0.047 3.366 4.640 -2.202 0.000 0.205 126 D C 0.513 176.910 176.300 0.162 0.000 0.962 126 D CA 0.800 54.918 54.000 0.197 0.000 0.860 126 D CB 0.246 41.169 40.800 0.205 0.000 0.955 126 D HN 0.293 nan 8.370 nan 0.000 0.505 127 S N 1.142 116.924 115.700 0.136 0.000 2.204 127 S HA 0.194 3.342 4.470 -2.202 0.000 0.147 127 S C -2.018 172.683 174.600 0.169 0.000 1.711 127 S CA -0.915 57.378 58.200 0.156 0.000 1.274 127 S CB 2.179 65.495 63.200 0.194 0.000 1.257 127 S HN 0.034 nan 8.310 nan 0.000 0.404 128 P HA 0.001 nan 4.420 nan 0.000 0.217 128 P C 1.748 179.078 177.300 0.049 0.000 1.151 128 P CA 0.862 63.945 63.100 -0.029 0.000 0.828 128 P CB -0.102 31.439 31.700 -0.264 0.000 0.788 129 G N 0.694 109.516 108.800 0.036 0.000 2.462 129 G HA2 -0.231 2.407 3.960 -2.202 0.000 0.220 129 G HA3 -0.231 2.407 3.960 -2.202 0.000 0.220 129 G C 1.004 175.935 174.900 0.052 0.000 1.121 129 G CA 0.715 45.829 45.100 0.023 0.000 0.758 129 G HN 0.174 nan 8.290 nan 0.000 0.559 130 D N -0.118 120.335 120.400 0.087 0.000 2.350 130 D HA 0.001 3.320 4.640 -2.202 0.000 0.216 130 D C 1.092 177.291 176.300 -0.168 0.000 0.968 130 D CA 0.803 54.790 54.000 -0.022 0.000 0.894 130 D CB -0.091 40.674 40.800 -0.059 0.000 0.909 130 D HN 0.492 nan 8.370 nan 0.000 0.520 131 H N -1.119 117.975 119.070 0.040 0.000 2.674 131 H HA 0.313 3.547 4.556 -2.202 0.000 0.274 131 H C 1.608 176.948 175.328 0.020 0.000 1.121 131 H CA -0.179 55.911 56.048 0.070 0.000 1.132 131 H CB 0.205 29.989 29.762 0.038 0.000 1.606 131 H HN -0.023 nan 8.280 nan 0.000 0.558 132 L N 0.129 121.356 121.223 0.007 0.000 2.261 132 L HA -0.144 2.874 4.340 -2.202 0.000 0.216 132 L C 0.695 177.280 176.870 -0.476 0.000 1.114 132 L CA 1.295 55.994 54.840 -0.235 0.000 0.777 132 L CB -0.091 41.770 42.059 -0.330 0.000 0.910 132 L HN 0.557 nan 8.230 nan 0.000 0.440 133 H N -2.748 116.368 119.070 0.077 0.000 2.549 133 H HA 0.196 3.430 4.556 -2.202 0.000 0.253 133 H C -0.052 175.313 175.328 0.061 0.000 1.170 133 H CA -0.353 55.726 56.048 0.052 0.000 0.943 133 H CB 0.103 29.874 29.762 0.014 0.000 1.849 133 H HN 0.185 nan 8.280 nan 0.000 0.603 134 H N 2.544 121.663 119.070 0.081 0.000 2.871 134 H HA -0.047 3.188 4.556 -2.202 0.000 0.355 134 H C 1.243 176.618 175.328 0.078 0.000 1.092 134 H CA 0.828 56.928 56.048 0.086 0.000 1.420 134 H CB 1.292 31.129 29.762 0.125 0.000 1.400 134 H HN 0.557 nan 8.280 nan 0.000 0.604 135 E N 2.465 122.467 120.200 -0.331 0.000 2.209 135 E HA -0.188 2.841 4.350 -2.202 0.000 0.196 135 E C -0.057 176.609 176.600 0.110 0.000 0.993 135 E CA 0.726 57.067 56.400 -0.098 0.000 0.819 135 E CB 0.158 29.757 29.700 -0.169 0.000 0.745 135 E HN 0.395 nan 8.360 nan 0.000 0.477 136 D N 1.654 122.289 120.400 0.391 0.000 2.316 136 D HA -0.001 3.318 4.640 -2.202 0.000 0.245 136 D C 0.943 177.394 176.300 0.251 0.000 1.171 136 D CA 0.240 54.425 54.000 0.308 0.000 0.856 136 D CB 1.615 42.597 40.800 0.303 0.000 1.090 136 D HN 0.144 nan 8.370 nan 0.000 0.476 137 T N 1.682 116.335 114.554 0.164 0.000 2.915 137 T HA -0.191 2.837 4.350 -2.202 0.000 0.269 137 T C 1.893 176.690 174.700 0.160 0.000 1.071 137 T CA 0.367 62.541 62.100 0.125 0.000 1.132 137 T CB -0.095 68.817 68.868 0.073 0.000 0.878 137 T HN 0.318 nan 8.240 nan 0.000 0.479 138 L N 1.035 122.381 121.223 0.204 0.000 2.141 138 L HA 0.129 3.147 4.340 -2.202 0.000 0.209 138 L C 2.541 179.635 176.870 0.373 0.000 1.094 138 L CA 1.152 56.186 54.840 0.323 0.000 0.763 138 L CB -0.483 41.739 42.059 0.272 0.000 0.908 138 L HN 0.158 nan 8.230 nan 0.000 0.437 139 V N -0.440 119.582 119.914 0.179 0.000 2.379 139 V HA -0.172 2.627 4.120 -2.202 0.000 0.245 139 V C 2.696 178.851 176.094 0.102 0.000 1.044 139 V CA 1.366 63.695 62.300 0.048 0.000 1.036 139 V CB -1.012 30.684 31.823 -0.212 0.000 0.664 139 V HN 0.548 nan 8.190 nan 0.000 0.453 140 A N 0.532 123.434 122.820 0.137 0.000 1.930 140 A HA -0.054 2.944 4.320 -2.202 0.000 0.217 140 A C 2.371 179.977 177.584 0.037 0.000 1.175 140 A CA 1.828 53.917 52.037 0.087 0.000 0.627 140 A CB -1.030 18.015 19.000 0.075 0.000 0.815 140 A HN 0.518 nan 8.150 nan 0.000 0.443 141 G N -1.291 107.555 108.800 0.078 0.000 2.402 141 G HA2 -0.162 2.477 3.960 -2.202 0.000 0.216 141 G HA3 -0.162 2.477 3.960 -2.202 0.000 0.216 141 G C 1.431 176.387 174.900 0.092 0.000 1.162 141 G CA 1.042 46.192 45.100 0.084 0.000 0.777 141 G HN 0.481 nan 8.290 nan 0.000 0.539 142 F N 2.562 122.265 119.950 -0.412 0.000 2.095 142 F HA 0.021 3.225 4.527 -2.203 0.000 0.298 142 F C 2.755 178.241 175.800 -0.523 0.000 1.104 142 F CA 1.424 58.826 58.000 -0.998 0.000 1.232 142 F CB -0.381 37.918 39.000 -1.168 0.000 0.987 142 F HN 0.221 nan 8.300 nan 0.000 0.475 143 A N -0.270 122.380 122.820 -0.283 0.000 1.902 143 A HA -0.247 2.751 4.320 -2.202 0.000 0.217 143 A C 1.915 179.315 177.584 -0.306 0.000 1.181 143 A CA 2.058 53.895 52.037 -0.332 0.000 0.623 143 A CB -1.320 17.636 19.000 -0.074 0.000 0.818 143 A HN 0.543 nan 8.150 nan 0.000 0.443 144 D N -0.070 120.250 120.400 -0.133 0.000 2.097 144 D HA -0.168 3.151 4.640 -2.202 0.000 0.195 144 D C 2.294 178.525 176.300 -0.116 0.000 0.989 144 D CA 2.239 56.216 54.000 -0.038 0.000 0.827 144 D CB -0.061 40.856 40.800 0.195 0.000 0.966 144 D HN 0.483 nan 8.370 nan 0.000 0.456 145 S N -0.762 114.873 115.700 -0.109 0.000 2.383 145 S HA -0.107 3.042 4.470 -2.202 0.000 0.227 145 S C 2.198 176.507 174.600 -0.486 0.000 1.026 145 S CA 1.097 59.151 58.200 -0.244 0.000 0.981 145 S CB -0.656 62.470 63.200 -0.122 0.000 0.818 145 S HN 0.159 nan 8.310 nan 0.000 0.472 146 V N 2.292 121.756 119.914 -0.750 0.000 2.427 146 V HA -0.058 2.740 4.120 -2.202 0.000 0.248 146 V C 2.920 178.412 176.094 -1.004 0.000 1.051 146 V CA 1.919 63.567 62.300 -1.087 0.000 1.048 146 V CB -0.876 30.089 31.823 -1.430 0.000 0.666 146 V HN 0.504 nan 8.190 nan 0.000 0.456 147 R N 0.138 120.248 120.500 -0.650 0.000 2.096 147 R HA -0.174 2.845 4.340 -2.202 0.000 0.235 147 R C 2.507 178.573 176.300 -0.390 0.000 1.127 147 R CA 1.640 57.488 56.100 -0.421 0.000 0.968 147 R CB -0.087 30.064 30.300 -0.247 0.000 0.861 147 R HN 0.436 nan 8.270 nan 0.000 0.440 148 R N -0.026 120.231 120.500 -0.406 0.000 2.090 148 R HA -0.014 3.005 4.340 -2.202 0.000 0.228 148 R C 2.334 178.236 176.300 -0.662 0.000 1.110 148 R CA 1.035 56.865 56.100 -0.450 0.000 0.973 148 R CB -0.230 29.892 30.300 -0.296 0.000 0.869 148 R HN 0.216 nan 8.270 nan 0.000 0.440 149 L N -0.544 120.369 121.223 -0.516 0.000 2.131 149 L HA -0.164 2.854 4.340 -2.202 0.000 0.210 149 L C 1.460 178.173 176.870 -0.262 0.000 1.092 149 L CA 0.837 55.447 54.840 -0.382 0.000 0.759 149 L CB -0.254 41.474 42.059 -0.551 0.000 0.903 149 L HN 0.224 nan 8.230 nan 0.000 0.435 150 Y N -0.373 119.678 120.300 -0.415 0.000 2.578 150 Y HA 0.098 3.326 4.550 -2.203 0.000 0.297 150 Y C 1.991 177.701 175.900 -0.316 0.000 1.176 150 Y CA -0.037 57.905 58.100 -0.263 0.000 1.315 150 Y CB -0.715 37.601 38.460 -0.239 0.000 1.031 150 Y HN 0.081 nan 8.280 nan 0.000 0.524 151 A N -1.945 120.616 122.820 -0.432 0.000 2.387 151 A HA 0.231 3.230 4.320 -2.202 0.000 0.234 151 A C 1.087 178.391 177.584 -0.467 0.000 1.253 151 A CA 0.017 51.780 52.037 -0.457 0.000 0.894 151 A CB -0.588 18.101 19.000 -0.518 0.000 0.963 151 A HN 0.202 nan 8.150 nan 0.000 0.508 152 F N -0.525 119.316 119.950 -0.181 0.000 2.500 152 F HA 0.439 3.647 4.527 -2.199 0.000 0.285 152 F C 0.779 176.428 175.800 -0.251 0.000 1.088 152 F CA 0.179 58.032 58.000 -0.245 0.000 1.432 152 F CB -0.011 38.775 39.000 -0.357 0.000 1.131 152 F HN -0.002 nan 8.300 nan 0.000 0.582 153 L N -1.072 120.092 121.223 -0.099 0.000 2.257 153 L HA 0.473 3.492 4.340 -2.202 0.000 0.257 153 L C -2.312 174.546 176.870 -0.020 0.000 1.033 153 L CA -2.139 52.627 54.840 -0.123 0.000 0.835 153 L CB 1.657 43.514 42.059 -0.336 0.000 1.398 153 L HN -0.316 nan 8.230 nan 0.000 0.429 154 P HA 0.086 nan 4.420 nan 0.000 0.271 154 P C 0.014 177.341 177.300 0.045 0.000 1.233 154 P CA -0.173 62.940 63.100 0.022 0.000 0.789 154 P CB 0.612 32.328 31.700 0.026 0.000 0.951 155 A N 0.904 123.716 122.820 -0.014 0.000 2.024 155 A HA -0.186 2.813 4.320 -2.202 0.000 0.220 155 A C 1.884 179.442 177.584 -0.045 0.000 1.164 155 A CA 2.375 54.374 52.037 -0.064 0.000 0.643 155 A CB -1.907 17.045 19.000 -0.080 0.000 0.806 155 A HN 0.686 nan 8.150 nan 0.000 0.451 156 T N -4.185 110.374 114.554 0.008 0.000 2.788 156 T HA -0.233 2.796 4.350 -2.202 0.000 0.268 156 T C 1.611 176.334 174.700 0.039 0.000 1.044 156 T CA 1.318 63.423 62.100 0.010 0.000 1.139 156 T CB -0.473 68.411 68.868 0.027 0.000 0.867 156 T HN 0.684 nan 8.240 nan 0.000 0.454 157 W N 2.756 124.020 121.300 -0.060 0.000 2.409 157 W HA 0.006 3.342 4.660 -2.206 0.000 0.299 157 W C 1.837 178.332 176.519 -0.039 0.000 1.203 157 W CA 0.911 58.242 57.345 -0.023 0.000 1.298 157 W CB -0.317 29.138 29.460 -0.008 0.000 1.127 157 W HN 0.089 nan 8.180 nan 0.000 0.528 158 N N 0.811 119.566 118.700 0.092 0.000 2.094 158 N HA -0.223 3.196 4.740 -2.202 0.000 0.191 158 N C 1.723 177.024 175.510 -0.348 0.000 1.023 158 N CA 2.379 55.245 53.050 -0.308 0.000 0.857 158 N CB -1.291 36.776 38.487 -0.700 0.000 1.013 158 N HN 0.291 nan 8.380 nan 0.000 0.426 159 A N 0.861 123.535 122.820 -0.243 0.000 1.968 159 A HA -0.082 2.917 4.320 -2.202 0.000 0.217 159 A C 2.254 179.729 177.584 -0.181 0.000 1.169 159 A CA 1.241 53.176 52.037 -0.169 0.000 0.638 159 A CB -0.386 18.542 19.000 -0.120 0.000 0.812 159 A HN 0.307 nan 8.150 nan 0.000 0.446 160 R N -1.532 118.802 120.500 -0.276 0.000 2.073 160 R HA -0.092 2.927 4.340 -2.202 0.000 0.229 160 R C 1.927 177.937 176.300 -0.483 0.000 1.120 160 R CA 1.627 57.478 56.100 -0.415 0.000 0.967 160 R CB -0.492 29.570 30.300 -0.397 0.000 0.862 160 R HN 0.447 nan 8.270 nan 0.000 0.436 161 F N 1.129 120.690 119.950 -0.648 0.000 2.095 161 F HA -0.143 3.061 4.527 -2.204 0.000 0.298 161 F C 2.122 177.823 175.800 -0.164 0.000 1.104 161 F CA 1.772 59.484 58.000 -0.480 0.000 1.232 161 F CB -0.355 38.191 39.000 -0.757 0.000 0.987 161 F HN 0.161 nan 8.300 nan 0.000 0.475 162 A N 0.593 123.481 122.820 0.112 0.000 1.877 162 A HA -0.208 2.791 4.320 -2.202 0.000 0.216 162 A C 2.313 179.947 177.584 0.083 0.000 1.186 162 A CA 1.700 53.807 52.037 0.116 0.000 0.620 162 A CB -0.934 18.165 19.000 0.166 0.000 0.822 162 A HN 0.489 nan 8.150 nan 0.000 0.443 163 R N -0.946 119.583 120.500 0.049 0.000 2.096 163 R HA -0.225 2.794 4.340 -2.202 0.000 0.240 163 R C 2.033 178.402 176.300 0.115 0.000 1.139 163 R CA 2.169 58.318 56.100 0.081 0.000 0.952 163 R CB -0.549 29.690 30.300 -0.103 0.000 0.854 163 R HN 0.791 nan 8.270 nan 0.000 0.436 164 H N -1.832 117.247 119.070 0.016 0.000 2.353 164 H HA -0.143 3.092 4.556 -2.201 0.000 0.300 164 H C 1.719 177.058 175.328 0.017 0.000 1.090 164 H CA 1.372 57.436 56.048 0.026 0.000 1.327 164 H CB -0.027 29.724 29.762 -0.019 0.000 1.383 164 H HN 0.212 nan 8.280 nan 0.000 0.508 165 F N 0.662 120.534 119.950 -0.130 0.000 2.367 165 F HA -0.113 3.092 4.527 -2.204 0.000 0.298 165 F C 2.234 177.985 175.800 -0.082 0.000 1.094 165 F CA 0.757 58.651 58.000 -0.177 0.000 1.409 165 F CB -0.098 38.691 39.000 -0.351 0.000 1.064 165 F HN 0.224 nan 8.300 nan 0.000 0.528 166 H N -0.739 118.370 119.070 0.066 0.000 2.353 166 H HA -0.142 3.093 4.556 -2.202 0.000 0.298 166 H C 2.151 177.522 175.328 0.072 0.000 1.103 166 H CA 2.005 58.115 56.048 0.104 0.000 1.293 166 H CB -0.821 29.071 29.762 0.218 0.000 1.372 166 H HN 0.195 nan 8.280 nan 0.000 0.501 167 T N 0.621 115.284 114.554 0.183 0.000 2.821 167 T HA -0.066 2.963 4.350 -2.202 0.000 0.267 167 T C 2.454 177.196 174.700 0.069 0.000 1.046 167 T CA 1.000 63.189 62.100 0.148 0.000 1.139 167 T CB -0.332 68.642 68.868 0.177 0.000 0.871 167 T HN 0.079 nan 8.240 nan 0.000 0.454 168 V N 1.442 121.319 119.914 -0.060 0.000 2.343 168 V HA -0.144 2.655 4.120 -2.202 0.000 0.247 168 V C 2.359 178.413 176.094 -0.065 0.000 1.051 168 V CA 1.463 63.708 62.300 -0.093 0.000 1.036 168 V CB -0.608 31.061 31.823 -0.257 0.000 0.654 168 V HN 0.478 nan 8.190 nan 0.000 0.451 169 I N -0.301 120.069 120.570 -0.333 0.000 2.208 169 I HA -0.199 2.650 4.170 -2.202 0.000 0.245 169 I C 2.612 178.841 176.117 0.187 0.000 1.097 169 I CA 1.331 62.553 61.300 -0.129 0.000 1.363 169 I CB -0.379 37.274 38.000 -0.579 0.000 1.051 169 I HN 0.297 nan 8.210 nan 0.000 0.413 170 E N 0.767 121.081 120.200 0.189 0.000 2.150 170 E HA -0.142 2.886 4.350 -2.202 0.000 0.193 170 E C 2.314 179.046 176.600 0.220 0.000 0.985 170 E CA 1.261 57.815 56.400 0.258 0.000 0.814 170 E CB -0.229 29.610 29.700 0.230 0.000 0.752 170 E HN 0.506 nan 8.360 nan 0.000 0.466 171 A N 0.292 123.215 122.820 0.171 0.000 1.930 171 A HA -0.172 2.826 4.320 -2.202 0.000 0.217 171 A C 1.951 179.554 177.584 0.031 0.000 1.175 171 A CA 0.991 53.083 52.037 0.092 0.000 0.627 171 A CB -0.730 18.303 19.000 0.055 0.000 0.815 171 A HN 0.193 nan 8.150 nan 0.000 0.443 172 Y N 0.034 120.284 120.300 -0.082 0.000 2.224 172 Y HA -0.207 3.021 4.550 -2.204 0.000 0.289 172 Y C 2.251 178.177 175.900 0.044 0.000 1.146 172 Y CA 1.652 59.598 58.100 -0.257 0.000 1.182 172 Y CB -0.557 37.635 38.460 -0.447 0.000 0.983 172 Y HN 0.482 nan 8.280 nan 0.000 0.524 173 D N -0.463 120.208 120.400 0.451 0.000 2.144 173 D HA -0.144 3.175 4.640 -2.202 0.000 0.199 173 D C 2.111 178.532 176.300 0.203 0.000 0.984 173 D CA 1.248 55.518 54.000 0.449 0.000 0.834 173 D CB 0.033 41.137 40.800 0.507 0.000 0.955 173 D HN 0.154 nan 8.370 nan 0.000 0.465 174 R N 0.104 120.726 120.500 0.203 0.000 2.092 174 R HA -0.067 2.952 4.340 -2.202 0.000 0.231 174 R C 2.274 178.638 176.300 0.107 0.000 1.119 174 R CA 1.124 57.342 56.100 0.197 0.000 0.970 174 R CB -0.186 30.200 30.300 0.144 0.000 0.864 174 R HN 0.388 nan 8.270 nan 0.000 0.440 175 E N -0.038 120.129 120.200 -0.056 0.000 2.110 175 E HA -0.207 2.821 4.350 -2.202 0.000 0.193 175 E C 1.673 178.274 176.600 0.001 0.000 0.988 175 E CA 1.050 57.362 56.400 -0.148 0.000 0.804 175 E CB -0.150 29.246 29.700 -0.506 0.000 0.745 175 E HN 0.244 nan 8.360 nan 0.000 0.458 176 F N 1.361 121.152 119.950 -0.264 0.000 2.102 176 F HA -0.240 2.965 4.527 -2.203 0.000 0.298 176 F C 2.343 177.942 175.800 -0.334 0.000 1.105 176 F CA 1.629 59.318 58.000 -0.518 0.000 1.239 176 F CB 0.033 38.519 39.000 -0.857 0.000 0.991 176 F HN 0.086 nan 8.300 nan 0.000 0.474 177 H N -0.243 118.983 119.070 0.261 0.000 2.389 177 H HA -0.076 3.159 4.556 -2.202 0.000 0.299 177 H C 1.950 177.322 175.328 0.073 0.000 1.081 177 H CA 1.346 57.503 56.048 0.182 0.000 1.345 177 H CB -0.787 29.096 29.762 0.201 0.000 1.393 177 H HN 0.303 nan 8.280 nan 0.000 0.520 178 N N 1.140 119.948 118.700 0.179 0.000 2.120 178 N HA -0.098 3.321 4.740 -2.202 0.000 0.188 178 N C 2.069 177.575 175.510 -0.006 0.000 1.024 178 N CA 0.735 53.856 53.050 0.119 0.000 0.852 178 N CB -0.216 38.400 38.487 0.214 0.000 1.003 178 N HN 0.341 nan 8.380 nan 0.000 0.424 179 R N -0.128 120.332 120.500 -0.066 0.000 2.090 179 R HA 0.053 3.072 4.340 -2.202 0.000 0.228 179 R C 1.921 178.091 176.300 -0.215 0.000 1.110 179 R CA 1.207 57.194 56.100 -0.187 0.000 0.973 179 R CB -0.200 29.942 30.300 -0.264 0.000 0.869 179 R HN 0.190 nan 8.270 nan 0.000 0.440 180 T N 0.457 114.870 114.554 -0.235 0.000 2.857 180 T HA -0.060 2.968 4.350 -2.202 0.000 0.266 180 T C 1.502 176.166 174.700 -0.060 0.000 1.048 180 T CA 1.080 63.072 62.100 -0.179 0.000 1.139 180 T CB -0.021 68.759 68.868 -0.146 0.000 0.874 180 T HN 0.247 nan 8.240 nan 0.000 0.455 181 R N 0.482 120.977 120.500 -0.008 0.000 2.313 181 R HA 0.258 3.277 4.340 -2.202 0.000 0.199 181 R C 1.725 178.014 176.300 -0.018 0.000 0.958 181 R CA 0.428 56.534 56.100 0.010 0.000 1.047 181 R CB 0.007 30.338 30.300 0.051 0.000 0.955 181 R HN 0.416 nan 8.270 nan 0.000 0.481 182 G N 1.609 110.377 108.800 -0.053 0.000 2.168 182 G HA2 -0.294 2.345 3.960 -2.202 0.000 0.257 182 G HA3 -0.294 2.345 3.960 -2.202 0.000 0.257 182 G C 0.187 175.051 174.900 -0.060 0.000 0.997 182 G CA 0.049 45.106 45.100 -0.070 0.000 0.708 182 G HN 0.284 nan 8.290 nan 0.000 0.520 183 I N 0.563 121.112 120.570 -0.034 0.000 2.441 183 I HA 0.342 3.190 4.170 -2.202 0.000 0.287 183 I C 0.627 176.718 176.117 -0.044 0.000 1.049 183 I CA -0.698 60.599 61.300 -0.004 0.000 1.381 183 I CB 1.485 39.511 38.000 0.043 0.000 1.409 183 I HN -0.134 nan 8.210 nan 0.000 0.523 184 V N 8.403 128.304 119.914 -0.021 0.000 2.370 184 V HA 0.274 3.073 4.120 -2.202 0.000 0.279 184 V C -2.033 174.168 176.094 0.178 0.000 1.029 184 V CA -1.724 60.547 62.300 -0.047 0.000 0.870 184 V CB 1.128 32.838 31.823 -0.189 0.000 0.984 184 V HN 0.594 nan 8.190 nan 0.000 0.451 185 P HA 0.181 nan 4.420 nan 0.000 0.270 185 P C 0.424 177.868 177.300 0.240 0.000 1.223 185 P CA 0.175 63.400 63.100 0.208 0.000 0.785 185 P CB 0.515 32.382 31.700 0.279 0.000 0.923 186 G N 0.419 109.254 108.800 0.059 0.000 2.634 186 G HA2 0.173 2.811 3.960 -2.202 0.000 0.255 186 G HA3 0.173 2.811 3.960 -2.202 0.000 0.255 186 G C 1.184 176.142 174.900 0.097 0.000 1.205 186 G CA -0.587 44.483 45.100 -0.050 0.000 0.884 186 G HN 0.288 nan 8.290 nan 0.000 0.549 187 V N 0.157 120.110 119.914 0.065 0.000 2.261 187 V HA -0.144 2.655 4.120 -2.202 0.000 0.246 187 V C 2.800 178.960 176.094 0.110 0.000 1.047 187 V CA 2.415 64.749 62.300 0.057 0.000 1.015 187 V CB -0.556 31.239 31.823 -0.046 0.000 0.642 187 V HN 0.737 nan 8.190 nan 0.000 0.446 188 E N 0.062 120.312 120.200 0.084 0.000 2.077 188 E HA -0.218 2.811 4.350 -2.202 0.000 0.193 188 E C 2.254 178.906 176.600 0.088 0.000 0.989 188 E CA 1.574 58.024 56.400 0.084 0.000 0.800 188 E CB -0.297 29.444 29.700 0.068 0.000 0.746 188 E HN 0.675 nan 8.360 nan 0.000 0.452 189 E N -0.956 119.296 120.200 0.087 0.000 2.058 189 E HA -0.267 2.762 4.350 -2.202 0.000 0.194 189 E C 2.050 178.712 176.600 0.102 0.000 0.997 189 E CA 1.278 57.730 56.400 0.086 0.000 0.801 189 E CB -0.369 29.381 29.700 0.083 0.000 0.746 189 E HN 0.410 nan 8.360 nan 0.000 0.450 190 Y N 1.337 121.670 120.300 0.054 0.000 2.128 190 Y HA -0.219 3.008 4.550 -2.204 0.000 0.284 190 Y C 2.102 178.045 175.900 0.072 0.000 1.154 190 Y CA 1.899 60.038 58.100 0.065 0.000 1.149 190 Y CB -0.392 38.096 38.460 0.046 0.000 0.976 190 Y HN 0.036 nan 8.280 nan 0.000 0.505 191 L N 0.173 121.394 121.223 -0.003 0.000 2.079 191 L HA -0.232 2.787 4.340 -2.202 0.000 0.210 191 L C 2.576 179.422 176.870 -0.040 0.000 1.081 191 L CA 1.946 56.787 54.840 0.001 0.000 0.752 191 L CB -0.622 41.529 42.059 0.155 0.000 0.896 191 L HN 0.347 nan 8.230 nan 0.000 0.433 192 E N 0.515 120.704 120.200 -0.017 0.000 2.047 192 E HA -0.270 2.759 4.350 -2.202 0.000 0.191 192 E C 2.213 178.766 176.600 -0.078 0.000 0.987 192 E CA 1.173 57.571 56.400 -0.004 0.000 0.799 192 E CB -0.048 29.672 29.700 0.034 0.000 0.752 192 E HN 0.304 nan 8.360 nan 0.000 0.449 193 L N 1.095 122.240 121.223 -0.131 0.000 2.083 193 L HA -0.109 2.909 4.340 -2.202 0.000 0.209 193 L C 2.390 179.097 176.870 -0.273 0.000 1.083 193 L CA 1.624 56.368 54.840 -0.160 0.000 0.752 193 L CB -0.340 41.639 42.059 -0.135 0.000 0.899 193 L HN -0.007 nan 8.230 nan 0.000 0.433 194 R N 0.053 120.283 120.500 -0.450 0.000 2.148 194 R HA -0.053 2.966 4.340 -2.202 0.000 0.227 194 R C 2.244 178.302 176.300 -0.403 0.000 1.103 194 R CA 1.265 57.109 56.100 -0.426 0.000 0.983 194 R CB -0.364 29.602 30.300 -0.557 0.000 0.874 194 R HN 0.384 nan 8.270 nan 0.000 0.451 195 R N -0.273 119.902 120.500 -0.542 0.000 2.193 195 R HA -0.063 2.956 4.340 -2.202 0.000 0.229 195 R C 1.675 177.586 176.300 -0.649 0.000 1.110 195 R CA 1.360 56.800 56.100 -1.101 0.000 0.988 195 R CB -0.178 29.797 30.300 -0.541 0.000 0.871 195 R HN 0.279 nan 8.270 nan 0.000 0.458 196 L N -0.967 120.097 121.223 -0.264 0.000 2.362 196 L HA 0.027 3.045 4.340 -2.202 0.000 0.204 196 L C 2.493 179.391 176.870 0.046 0.000 1.060 196 L CA 0.958 55.761 54.840 -0.062 0.000 0.827 196 L CB -0.592 41.475 42.059 0.013 0.000 1.027 196 L HN 0.184 nan 8.230 nan 0.000 0.474 197 T N -1.903 112.643 114.554 -0.013 0.000 2.951 197 T HA -0.018 3.010 4.350 -2.202 0.000 0.268 197 T C 1.756 176.616 174.700 0.267 0.000 1.073 197 T CA 0.902 63.050 62.100 0.081 0.000 1.134 197 T CB -0.163 68.564 68.868 -0.235 0.000 0.884 197 T HN 0.244 nan 8.240 nan 0.000 0.479 198 A N 1.089 124.002 122.820 0.155 0.000 2.208 198 A HA 0.702 3.700 4.320 -2.202 0.000 0.209 198 A C 1.769 179.587 177.584 0.391 0.000 1.161 198 A CA 0.755 52.949 52.037 0.262 0.000 0.782 198 A CB -0.953 18.197 19.000 0.251 0.000 0.816 198 A HN 1.605 nan 8.150 nan 0.000 0.477 199 A N -0.932 122.045 122.820 0.262 0.000 2.846 199 A HA -0.252 2.746 4.320 -2.202 0.000 0.287 199 A C 0.826 178.376 177.584 -0.056 0.000 1.469 199 A CA 1.256 53.361 52.037 0.114 0.000 0.757 199 A CB -2.743 16.356 19.000 0.166 0.000 1.033 199 A HN 0.676 nan 8.150 nan 0.000 0.516 200 H N -1.656 117.198 119.070 -0.360 0.000 2.325 200 H HA -0.230 3.009 4.556 -2.194 0.000 0.293 200 H C 1.645 176.628 175.328 -0.575 0.000 1.106 200 H CA 2.673 58.331 56.048 -0.649 0.000 1.247 200 H CB -0.245 28.541 29.762 -1.627 0.000 1.359 200 H HN 0.897 nan 8.280 nan 0.000 0.488 201 W N -0.573 120.747 121.300 0.032 0.000 2.658 201 W HA 0.046 3.383 4.660 -2.204 0.000 0.263 201 W C 1.948 178.362 176.519 -0.174 0.000 1.274 201 W CA -0.414 56.808 57.345 -0.204 0.000 1.343 201 W CB 0.104 29.131 29.460 -0.722 0.000 1.106 201 W HN 0.065 nan 8.180 nan 0.000 0.615 202 I N -0.243 120.261 120.570 -0.110 0.000 2.163 202 I HA -0.227 2.622 4.170 -2.202 0.000 0.240 202 I C 1.749 177.788 176.117 -0.131 0.000 1.081 202 I CA 1.474 62.623 61.300 -0.251 0.000 1.353 202 I CB -1.639 36.046 38.000 -0.526 0.000 1.054 202 I HN 0.163 nan 8.210 nan 0.000 0.407 203 W N 1.039 122.493 121.300 0.257 0.000 2.374 203 W HA -0.155 3.186 4.660 -2.198 0.000 0.288 203 W C 2.618 179.314 176.519 0.296 0.000 1.218 203 W CA 0.940 58.450 57.345 0.274 0.000 1.245 203 W CB -1.162 28.380 29.460 0.137 0.000 1.126 203 W HN 0.005 nan 8.180 nan 0.000 0.545 204 T N 0.001 114.815 114.554 0.433 0.000 2.777 204 T HA -0.177 2.852 4.350 -2.202 0.000 0.266 204 T C 1.110 176.094 174.700 0.473 0.000 1.040 204 T CA 1.649 64.022 62.100 0.455 0.000 1.141 204 T CB -0.466 68.736 68.868 0.557 0.000 0.868 204 T HN 0.030 nan 8.240 nan 0.000 0.444 205 D N 1.349 122.022 120.400 0.456 0.000 2.149 205 D HA -0.023 3.295 4.640 -2.202 0.000 0.198 205 D C 1.938 178.652 176.300 0.691 0.000 0.990 205 D CA 0.787 55.117 54.000 0.550 0.000 0.839 205 D CB -0.338 40.695 40.800 0.388 0.000 0.948 205 D HN 0.325 nan 8.370 nan 0.000 0.460 206 L N 0.339 121.863 121.223 0.502 0.000 2.465 206 L HA -0.033 2.985 4.340 -2.202 0.000 0.224 206 L C 2.245 179.072 176.870 -0.071 0.000 1.145 206 L CA 0.027 54.999 54.840 0.220 0.000 0.834 206 L CB -0.162 41.935 42.059 0.064 0.000 0.944 206 L HN 0.019 nan 8.230 nan 0.000 0.451 207 L N -0.498 120.852 121.223 0.212 0.000 2.191 207 L HA -0.212 2.807 4.340 -2.202 0.000 0.212 207 L C 2.361 179.277 176.870 0.077 0.000 1.103 207 L CA 1.265 56.221 54.840 0.193 0.000 0.769 207 L CB -0.351 41.888 42.059 0.300 0.000 0.908 207 L HN 0.329 nan 8.230 nan 0.000 0.438 208 E N -0.049 120.212 120.200 0.102 0.000 2.051 208 E HA -0.134 2.894 4.350 -2.202 0.000 0.189 208 E C -0.687 175.765 176.600 -0.247 0.000 0.979 208 E CA 0.859 57.255 56.400 -0.008 0.000 0.803 208 E CB -0.782 28.983 29.700 0.108 0.000 0.761 208 E HN 0.436 nan 8.360 nan 0.000 0.451 209 P HA -0.044 nan 4.420 nan 0.000 0.220 209 P C 1.080 178.120 177.300 -0.433 0.000 1.148 209 P CA 1.169 63.946 63.100 -0.539 0.000 0.803 209 P CB 0.166 31.442 31.700 -0.706 0.000 0.782 210 S N 0.373 115.856 115.700 -0.362 0.000 2.399 210 S HA -0.073 3.076 4.470 -2.202 0.000 0.231 210 S C 1.826 176.335 174.600 -0.151 0.000 1.022 210 S CA 1.702 59.737 58.200 -0.275 0.000 0.983 210 S CB -0.627 62.439 63.200 -0.223 0.000 0.803 210 S HN 0.384 nan 8.310 nan 0.000 0.480 211 S N -0.259 115.375 115.700 -0.111 0.000 2.554 211 S HA 0.486 3.634 4.470 -2.202 0.000 0.226 211 S C 1.148 175.692 174.600 -0.093 0.000 0.980 211 S CA 0.274 58.434 58.200 -0.066 0.000 0.939 211 S CB 0.444 63.641 63.200 -0.004 0.000 0.832 211 S HN 0.655 nan 8.310 nan 0.000 0.486 212 G N 0.464 109.173 108.800 -0.152 0.000 2.160 212 G HA2 -0.246 2.393 3.960 -2.202 0.000 0.244 212 G HA3 -0.246 2.393 3.960 -2.202 0.000 0.244 212 G C -0.059 174.767 174.900 -0.123 0.000 1.022 212 G CA -0.125 44.885 45.100 -0.151 0.000 0.741 212 G HN 1.154 nan 8.290 nan 0.000 0.508 213 C N 0.095 119.322 119.300 -0.123 0.000 2.832 213 C HA 0.594 3.732 4.460 -2.202 0.000 0.383 213 C C 0.113 175.063 174.990 -0.066 0.000 1.046 213 C CA -0.754 58.216 59.018 -0.080 0.000 1.242 213 C CB 1.192 28.905 27.740 -0.045 0.000 1.693 213 C HN 0.595 nan 8.230 nan 0.000 0.497 214 E N 5.322 125.493 120.200 -0.049 0.000 2.265 214 E HA 0.327 3.356 4.350 -2.202 0.000 0.272 214 E C -0.646 175.988 176.600 0.056 0.000 1.067 214 E CA -0.155 56.270 56.400 0.041 0.000 0.900 214 E CB 0.554 30.312 29.700 0.097 0.000 1.017 214 E HN 0.734 nan 8.360 nan 0.000 0.431 215 L N 6.839 128.107 121.223 0.075 0.000 2.380 215 L HA 0.266 3.284 4.340 -2.202 0.000 0.273 215 L C -1.917 174.975 176.870 0.036 0.000 1.138 215 L CA -2.066 52.789 54.840 0.025 0.000 0.832 215 L CB 0.506 42.545 42.059 -0.034 0.000 1.124 215 L HN 0.495 nan 8.230 nan 0.000 0.454 216 P HA -0.002 nan 4.420 nan 0.000 0.267 216 P C -0.068 177.246 177.300 0.023 0.000 1.200 216 P CA -0.212 62.904 63.100 0.027 0.000 0.772 216 P CB 0.558 32.275 31.700 0.028 0.000 0.855 217 D N 1.899 122.313 120.400 0.024 0.000 2.172 217 D HA -0.205 3.114 4.640 -2.202 0.000 0.196 217 D C 1.877 178.190 176.300 0.022 0.000 0.999 217 D CA 2.044 56.054 54.000 0.018 0.000 0.856 217 D CB -0.655 40.152 40.800 0.012 0.000 0.934 217 D HN 0.402 nan 8.370 nan 0.000 0.453 218 A N 0.196 123.037 122.820 0.036 0.000 2.019 218 A HA -0.093 2.906 4.320 -2.202 0.000 0.219 218 A C 2.435 180.083 177.584 0.107 0.000 1.164 218 A CA 1.018 53.088 52.037 0.055 0.000 0.644 218 A CB -0.288 18.750 19.000 0.064 0.000 0.805 218 A HN 0.175 nan 8.150 nan 0.000 0.449 219 V N 0.694 120.675 119.914 0.111 0.000 2.374 219 V HA -0.161 2.638 4.120 -2.202 0.000 0.241 219 V C 2.553 178.648 176.094 0.001 0.000 1.034 219 V CA 1.753 64.170 62.300 0.196 0.000 1.037 219 V CB -0.728 31.154 31.823 0.098 0.000 0.682 219 V HN 0.791 nan 8.190 nan 0.000 0.463 220 R N 0.893 121.294 120.500 -0.165 0.000 2.280 220 R HA -0.020 2.998 4.340 -2.202 0.000 0.207 220 R C 1.615 177.906 176.300 -0.014 0.000 1.043 220 R CA 1.086 56.952 56.100 -0.391 0.000 1.006 220 R CB -0.276 29.879 30.300 -0.242 0.000 0.885 220 R HN 0.368 nan 8.270 nan 0.000 0.467 221 K N 0.523 120.940 120.400 0.029 0.000 2.374 221 K HA 0.050 3.049 4.320 -2.202 0.000 0.196 221 K C -0.018 176.607 176.600 0.041 0.000 1.023 221 K CA -0.296 56.022 56.287 0.052 0.000 1.103 221 K CB 0.144 32.650 32.500 0.011 0.000 0.848 221 K HN 0.206 nan 8.250 nan 0.000 0.528 222 H N 2.279 121.299 119.070 -0.082 0.000 3.064 222 H HA -0.022 3.213 4.556 -2.202 0.000 0.329 222 H C -1.895 173.374 175.328 -0.099 0.000 1.020 222 H CA -0.922 54.987 56.048 -0.232 0.000 1.402 222 H CB 1.201 30.542 29.762 -0.701 0.000 1.379 222 H HN -0.095 nan 8.280 nan 0.000 0.594 223 P HA -0.177 nan 4.420 nan 0.000 0.216 223 P C 1.054 178.437 177.300 0.138 0.000 1.154 223 P CA 2.386 65.456 63.100 -0.051 0.000 0.865 223 P CB 0.005 31.603 31.700 -0.169 0.000 0.789 224 A N -1.994 121.017 122.820 0.320 0.000 1.929 224 A HA -0.180 2.818 4.320 -2.202 0.000 0.216 224 A C 2.297 180.030 177.584 0.247 0.000 1.176 224 A CA 1.146 53.331 52.037 0.247 0.000 0.628 224 A CB -1.754 17.376 19.000 0.217 0.000 0.816 224 A HN 0.159 nan 8.150 nan 0.000 0.444 225 Y N 0.302 120.718 120.300 0.194 0.000 2.200 225 Y HA -0.180 3.057 4.550 -2.189 0.000 0.290 225 Y C 2.614 178.642 175.900 0.214 0.000 1.137 225 Y CA 1.785 60.012 58.100 0.213 0.000 1.163 225 Y CB -0.042 38.568 38.460 0.249 0.000 0.988 225 Y HN 0.135 nan 8.280 nan 0.000 0.518 226 R N 0.180 120.913 120.500 0.388 0.000 2.081 226 R HA -0.182 2.836 4.340 -2.202 0.000 0.235 226 R C 2.410 178.853 176.300 0.238 0.000 1.131 226 R CA 1.819 58.092 56.100 0.289 0.000 0.960 226 R CB -0.607 29.800 30.300 0.179 0.000 0.856 226 R HN 0.380 nan 8.270 nan 0.000 0.436 227 R N 0.285 120.903 120.500 0.198 0.000 2.090 227 R HA -0.006 3.012 4.340 -2.202 0.000 0.228 227 R C 2.126 178.555 176.300 0.216 0.000 1.110 227 R CA 1.247 57.462 56.100 0.192 0.000 0.973 227 R CB -0.162 30.225 30.300 0.145 0.000 0.869 227 R HN 0.176 nan 8.270 nan 0.000 0.440 228 A N 0.778 123.702 122.820 0.173 0.000 1.902 228 A HA -0.085 2.913 4.320 -2.202 0.000 0.217 228 A C 2.333 180.121 177.584 0.340 0.000 1.181 228 A CA 1.616 53.792 52.037 0.232 0.000 0.623 228 A CB -0.754 18.284 19.000 0.064 0.000 0.818 228 A HN 0.524 nan 8.150 nan 0.000 0.443 229 A N -0.389 122.547 122.820 0.194 0.000 1.902 229 A HA -0.014 2.984 4.320 -2.202 0.000 0.217 229 A C 2.146 179.906 177.584 0.293 0.000 1.181 229 A CA 1.717 53.892 52.037 0.231 0.000 0.623 229 A CB -0.633 18.515 19.000 0.247 0.000 0.818 229 A HN 0.779 nan 8.150 nan 0.000 0.443 230 L N -0.161 121.281 121.223 0.366 0.000 2.017 230 L HA -0.098 2.921 4.340 -2.202 0.000 0.208 230 L C 2.233 179.167 176.870 0.107 0.000 1.073 230 L CA 1.783 56.829 54.840 0.342 0.000 0.745 230 L CB -0.527 41.786 42.059 0.422 0.000 0.894 230 L HN 0.382 nan 8.230 nan 0.000 0.432 231 L N -0.976 120.360 121.223 0.188 0.000 2.083 231 L HA -0.177 2.841 4.340 -2.202 0.000 0.209 231 L C 2.737 179.594 176.870 -0.022 0.000 1.083 231 L CA 1.372 56.302 54.840 0.151 0.000 0.752 231 L CB -0.830 41.463 42.059 0.391 0.000 0.899 231 L HN 0.421 nan 8.230 nan 0.000 0.433 232 S N -0.703 114.990 115.700 -0.012 0.000 2.368 232 S HA -0.199 2.950 4.470 -2.202 0.000 0.225 232 S C 2.053 176.398 174.600 -0.426 0.000 1.030 232 S CA 1.216 59.175 58.200 -0.401 0.000 0.999 232 S CB -0.011 63.157 63.200 -0.053 0.000 0.844 232 S HN 0.395 nan 8.310 nan 0.000 0.459 233 Q N 0.677 120.268 119.800 -0.349 0.000 2.123 233 Q HA 0.028 3.047 4.340 -2.202 0.000 0.199 233 Q C 2.213 177.684 176.000 -0.882 0.000 0.966 233 Q CA 0.944 56.355 55.803 -0.652 0.000 0.845 233 Q CB -0.533 27.512 28.738 -1.156 0.000 0.907 233 Q HN 0.617 nan 8.270 nan 0.000 0.439 234 E N 0.288 120.024 120.200 -0.775 0.000 2.085 234 E HA -0.169 2.860 4.350 -2.202 0.000 0.194 234 E C 1.826 177.773 176.600 -1.088 0.000 0.994 234 E CA 0.685 56.425 56.400 -1.099 0.000 0.801 234 E CB -0.437 28.505 29.700 -1.263 0.000 0.743 234 E HN 0.320 nan 8.360 nan 0.000 0.453 235 F N 1.740 121.201 119.950 -0.816 0.000 2.095 235 F HA -0.212 3.048 4.527 -2.112 0.000 0.298 235 F C 2.348 177.795 175.800 -0.588 0.000 1.104 235 F CA 1.739 59.361 58.000 -0.630 0.000 1.232 235 F CB -0.338 38.136 39.000 -0.876 0.000 0.987 235 F HN -0.011 nan 8.300 nan 0.000 0.475 236 A N 0.523 122.960 122.820 -0.639 0.000 1.883 236 A HA -0.135 2.863 4.320 -2.202 0.000 0.217 236 A C 2.408 179.697 177.584 -0.492 0.000 1.186 236 A CA 2.174 53.786 52.037 -0.709 0.000 0.624 236 A CB -1.647 16.820 19.000 -0.888 0.000 0.822 236 A HN 0.566 nan 8.150 nan 0.000 0.444 237 A N -1.407 121.184 122.820 -0.382 0.000 1.873 237 A HA -0.087 2.911 4.320 -2.202 0.000 0.215 237 A C 1.974 179.555 177.584 -0.005 0.000 1.186 237 A CA 1.460 53.423 52.037 -0.123 0.000 0.616 237 A CB -0.776 18.237 19.000 0.021 0.000 0.823 237 A HN 0.739 nan 8.150 nan 0.000 0.442 238 W N -1.780 119.409 121.300 -0.185 0.000 2.436 238 W HA -0.015 3.328 4.660 -2.195 0.000 0.284 238 W C 2.037 178.363 176.519 -0.322 0.000 1.225 238 W CA 0.497 57.736 57.345 -0.176 0.000 1.271 238 W CB -1.379 28.016 29.460 -0.109 0.000 1.114 238 W HN 0.564 nan 8.180 nan 0.000 0.559 239 Y N 1.881 121.895 120.300 -0.477 0.000 2.263 239 Y HA -0.171 3.073 4.550 -2.177 0.000 0.292 239 Y C 2.473 177.938 175.900 -0.726 0.000 1.130 239 Y CA 1.917 59.607 58.100 -0.682 0.000 1.179 239 Y CB -0.813 36.961 38.460 -1.143 0.000 0.998 239 Y HN -0.067 nan 8.280 nan 0.000 0.532 240 N N 0.288 118.587 118.700 -0.669 0.000 2.149 240 N HA -0.208 3.210 4.740 -2.202 0.000 0.188 240 N C 1.075 176.333 175.510 -0.421 0.000 1.019 240 N CA 1.834 54.489 53.050 -0.659 0.000 0.857 240 N CB -0.207 38.196 38.487 -0.140 0.000 0.997 240 N HN 0.358 nan 8.380 nan 0.000 0.426 241 D N 0.907 121.171 120.400 -0.227 0.000 2.117 241 D HA -0.138 3.181 4.640 -2.202 0.000 0.197 241 D C 1.974 178.113 176.300 -0.268 0.000 0.987 241 D CA 0.467 54.377 54.000 -0.151 0.000 0.829 241 D CB -0.417 40.359 40.800 -0.038 0.000 0.961 241 D HN 0.242 nan 8.370 nan 0.000 0.460 242 L N 0.217 121.216 121.223 -0.373 0.000 2.046 242 L HA -0.141 2.878 4.340 -2.202 0.000 0.208 242 L C 2.040 178.636 176.870 -0.457 0.000 1.077 242 L CA 1.623 56.230 54.840 -0.389 0.000 0.747 242 L CB -0.293 41.506 42.059 -0.434 0.000 0.896 242 L HN 0.077 nan 8.230 nan 0.000 0.432 243 C N -1.311 117.577 119.300 -0.685 0.000 2.485 243 C HA 0.065 3.204 4.460 -2.202 0.000 0.277 243 C C 2.777 177.529 174.990 -0.397 0.000 1.376 243 C CA 0.649 59.298 59.018 -0.616 0.000 1.759 243 C CB -0.999 26.202 27.740 -0.898 0.000 1.970 243 C HN 0.744 nan 8.230 nan 0.000 0.509 244 S N 0.219 115.711 115.700 -0.346 0.000 2.575 244 S HA 0.081 3.229 4.470 -2.202 0.000 0.215 244 S C 1.548 176.122 174.600 -0.044 0.000 0.966 244 S CA 0.137 58.279 58.200 -0.096 0.000 0.911 244 S CB -0.607 62.625 63.200 0.054 0.000 0.780 244 S HN 0.630 nan 8.310 nan 0.000 0.514 245 L N 1.900 123.048 121.223 -0.125 0.000 1.997 245 L HA -0.052 2.967 4.340 -2.202 0.000 0.216 245 L C -0.918 175.905 176.870 -0.077 0.000 1.074 245 L CA 1.869 56.644 54.840 -0.109 0.000 0.763 245 L CB -1.089 40.882 42.059 -0.147 0.000 0.890 245 L HN 0.244 nan 8.230 nan 0.000 0.434 246 P HA -0.220 nan 4.420 nan 0.000 0.216 246 P C 1.190 178.466 177.300 -0.039 0.000 1.153 246 P CA 1.609 64.664 63.100 -0.075 0.000 0.848 246 P CB -0.127 31.513 31.700 -0.100 0.000 0.787 247 K N 0.546 120.950 120.400 0.007 0.000 2.097 247 K HA -0.195 2.804 4.320 -2.202 0.000 0.206 247 K C 1.772 178.433 176.600 0.101 0.000 1.049 247 K CA 1.639 57.986 56.287 0.101 0.000 0.933 247 K CB -0.364 32.284 32.500 0.247 0.000 0.717 247 K HN 0.102 nan 8.250 nan 0.000 0.442 248 E N 0.646 120.882 120.200 0.060 0.000 2.072 248 E HA -0.093 2.935 4.350 -2.202 0.000 0.190 248 E C 2.151 178.738 176.600 -0.022 0.000 0.982 248 E CA 1.130 57.546 56.400 0.027 0.000 0.803 248 E CB -0.078 29.630 29.700 0.013 0.000 0.755 248 E HN 0.352 nan 8.360 nan 0.000 0.453 249 I N 1.365 121.910 120.570 -0.042 0.000 2.163 249 I HA -0.286 2.563 4.170 -2.202 0.000 0.243 249 I C 2.544 178.635 176.117 -0.044 0.000 1.085 249 I CA 1.061 62.324 61.300 -0.061 0.000 1.347 249 I CB -0.310 37.647 38.000 -0.072 0.000 1.044 249 I HN 0.083 nan 8.210 nan 0.000 0.408 250 A N 0.453 123.263 122.820 -0.018 0.000 2.019 250 A HA -0.088 2.910 4.320 -2.202 0.000 0.219 250 A C 2.177 179.762 177.584 0.000 0.000 1.164 250 A CA 1.788 53.825 52.037 -0.001 0.000 0.644 250 A CB -0.986 18.033 19.000 0.033 0.000 0.805 250 A HN 0.498 nan 8.150 nan 0.000 0.449 251 G N -1.711 107.090 108.800 0.002 0.000 3.337 251 G HA2 0.323 2.962 3.960 -2.202 0.000 0.246 251 G HA3 0.323 2.962 3.960 -2.202 0.000 0.246 251 G C -0.012 174.847 174.900 -0.068 0.000 1.131 251 G CA 0.600 45.686 45.100 -0.024 0.000 0.773 251 G HN 0.348 nan 8.290 nan 0.000 0.544 252 D N 0.021 120.376 120.400 -0.075 0.000 2.911 252 D HA -0.159 3.159 4.640 -2.202 0.000 0.227 252 D C 0.508 176.733 176.300 -0.124 0.000 1.164 252 D CA 1.400 55.337 54.000 -0.105 0.000 0.782 252 D CB -0.735 39.996 40.800 -0.116 0.000 1.094 252 D HN 0.595 nan 8.370 nan 0.000 0.425 253 E N 0.349 120.490 120.200 -0.098 0.000 2.360 253 E HA 0.254 3.283 4.350 -2.202 0.000 0.269 253 E C 1.266 177.773 176.600 -0.154 0.000 1.022 253 E CA -0.122 56.221 56.400 -0.096 0.000 0.887 253 E CB 1.208 30.892 29.700 -0.027 0.000 0.990 253 E HN 0.063 nan 8.360 nan 0.000 0.426 254 V N 1.396 121.156 119.914 -0.257 0.000 3.660 254 V HA 0.297 3.096 4.120 -2.202 0.000 0.276 254 V C -0.024 175.804 176.094 -0.444 0.000 1.317 254 V CA 0.085 62.160 62.300 -0.373 0.000 1.097 254 V CB -0.782 30.771 31.823 -0.450 0.000 0.863 254 V HN 0.605 nan 8.190 nan 0.000 0.438 255 H N 3.253 122.277 119.070 -0.076 0.000 2.690 255 H HA 0.729 3.963 4.556 -2.203 0.000 0.289 255 H C -0.215 175.059 175.328 -0.090 0.000 1.089 255 H CA 0.150 56.191 56.048 -0.011 0.000 1.299 255 H CB 0.261 30.089 29.762 0.110 0.000 1.405 255 H HN 0.425 nan 8.280 nan 0.000 0.463 256 N N 3.190 121.647 118.700 -0.406 0.000 3.186 256 N HA -0.082 3.337 4.740 -2.202 0.000 0.230 256 N C 0.178 175.204 175.510 -0.808 0.000 1.062 256 N CA -0.470 52.333 53.050 -0.413 0.000 1.084 256 N CB 1.216 39.568 38.487 -0.224 0.000 1.662 256 N HN 0.415 nan 8.380 nan 0.000 0.627 257 L N 4.432 125.218 121.223 -0.728 0.000 2.081 257 L HA 0.056 3.074 4.340 -2.202 0.000 0.212 257 L C 2.043 178.655 176.870 -0.430 0.000 1.080 257 L CA 2.963 57.445 54.840 -0.597 0.000 0.754 257 L CB -0.801 41.070 42.059 -0.312 0.000 0.893 257 L HN 0.795 nan 8.230 nan 0.000 0.433 258 G N -0.317 108.282 108.800 -0.335 0.000 2.421 258 G HA2 -0.259 2.380 3.960 -2.202 0.000 0.216 258 G HA3 -0.259 2.380 3.960 -2.202 0.000 0.216 258 G C 1.636 176.375 174.900 -0.267 0.000 1.171 258 G CA 1.154 46.097 45.100 -0.262 0.000 0.775 258 G HN 0.502 nan 8.290 nan 0.000 0.543 259 I N 0.935 121.328 120.570 -0.295 0.000 2.286 259 I HA -0.151 2.698 4.170 -2.202 0.000 0.248 259 I C 2.921 178.852 176.117 -0.311 0.000 1.115 259 I CA 0.984 62.114 61.300 -0.283 0.000 1.392 259 I CB -0.160 37.673 38.000 -0.279 0.000 1.065 259 I HN 0.078 nan 8.210 nan 0.000 0.418 260 S N 0.729 116.217 115.700 -0.352 0.000 2.402 260 S HA -0.054 3.094 4.470 -2.202 0.000 0.229 260 S C 1.953 176.402 174.600 -0.251 0.000 1.021 260 S CA 1.117 59.168 58.200 -0.248 0.000 0.974 260 S CB -0.177 62.901 63.200 -0.205 0.000 0.800 260 S HN 0.335 nan 8.310 nan 0.000 0.484 261 L N 0.514 121.549 121.223 -0.313 0.000 2.095 261 L HA 0.072 3.091 4.340 -2.202 0.000 0.204 261 L C 2.086 178.850 176.870 -0.177 0.000 1.080 261 L CA 0.831 55.476 54.840 -0.326 0.000 0.759 261 L CB -0.405 41.481 42.059 -0.288 0.000 0.914 261 L HN 0.273 nan 8.230 nan 0.000 0.439 262 I N -0.478 119.984 120.570 -0.179 0.000 2.226 262 I HA -0.256 2.592 4.170 -2.202 0.000 0.245 262 I C 2.420 178.451 176.117 -0.143 0.000 1.100 262 I CA 1.481 62.699 61.300 -0.137 0.000 1.374 262 I CB -0.384 37.527 38.000 -0.149 0.000 1.057 262 I HN 0.248 nan 8.210 nan 0.000 0.413 263 T N -1.125 113.286 114.554 -0.237 0.000 2.812 263 T HA -0.108 2.921 4.350 -2.202 0.000 0.264 263 T C 1.622 176.147 174.700 -0.291 0.000 1.042 263 T CA 1.203 63.094 62.100 -0.350 0.000 1.140 263 T CB -0.114 68.380 68.868 -0.622 0.000 0.870 263 T HN 0.328 nan 8.240 nan 0.000 0.445 264 H N -0.862 118.215 119.070 0.013 0.000 2.874 264 H HA 0.248 3.482 4.556 -2.203 0.000 0.264 264 H C 0.787 176.314 175.328 0.332 0.000 1.007 264 H CA 0.519 56.644 56.048 0.128 0.000 1.207 264 H CB 0.450 30.293 29.762 0.135 0.000 1.487 264 H HN 0.355 nan 8.280 nan 0.000 0.505 265 H N -0.548 118.546 119.070 0.040 0.000 2.923 265 H HA 0.240 3.474 4.556 -2.202 0.000 0.268 265 H C 0.657 175.974 175.328 -0.019 0.000 1.148 265 H CA -0.412 55.641 56.048 0.008 0.000 1.146 265 H CB 0.705 30.463 29.762 -0.007 0.000 1.607 265 H HN -0.047 nan 8.280 nan 0.000 0.566 266 S N 0.468 116.218 115.700 0.083 0.000 3.473 266 S HA -0.176 2.973 4.470 -2.202 0.000 0.339 266 S C 0.197 174.802 174.600 0.008 0.000 1.148 266 S CA 0.095 58.306 58.200 0.020 0.000 0.969 266 S CB -1.503 61.704 63.200 0.012 0.000 0.936 266 S HN 0.170 nan 8.310 nan 0.000 0.530 267 L N 2.302 123.531 121.223 0.009 0.000 2.439 267 L HA 0.338 3.356 4.340 -2.202 0.000 0.269 267 L C 1.515 178.361 176.870 -0.041 0.000 1.179 267 L CA 0.689 55.520 54.840 -0.016 0.000 0.828 267 L CB 0.145 42.187 42.059 -0.029 0.000 1.106 267 L HN 0.446 nan 8.230 nan 0.000 0.467 268 T N -0.439 114.091 114.554 -0.041 0.000 2.766 268 T HA 0.155 3.183 4.350 -2.202 0.000 0.295 268 T C 1.201 175.863 174.700 -0.063 0.000 1.024 268 T CA -0.493 61.577 62.100 -0.050 0.000 1.018 268 T CB 0.414 69.257 68.868 -0.042 0.000 1.002 268 T HN 0.485 nan 8.240 nan 0.000 0.532 269 L N 0.827 122.009 121.223 -0.069 0.000 2.043 269 L HA -0.052 2.966 4.340 -2.202 0.000 0.212 269 L C 2.425 179.251 176.870 -0.074 0.000 1.075 269 L CA 1.975 56.767 54.840 -0.080 0.000 0.752 269 L CB -1.158 40.855 42.059 -0.078 0.000 0.891 269 L HN 0.797 nan 8.230 nan 0.000 0.432 270 E N -0.025 120.139 120.200 -0.061 0.000 2.077 270 E HA -0.206 2.823 4.350 -2.202 0.000 0.193 270 E C 2.152 178.721 176.600 -0.052 0.000 0.989 270 E CA 1.687 58.055 56.400 -0.054 0.000 0.800 270 E CB -0.266 29.409 29.700 -0.043 0.000 0.746 270 E HN 0.614 nan 8.360 nan 0.000 0.452 271 E N 0.221 120.392 120.200 -0.048 0.000 2.106 271 E HA -0.104 2.925 4.350 -2.202 0.000 0.192 271 E C 2.019 178.585 176.600 -0.058 0.000 0.984 271 E CA 0.915 57.289 56.400 -0.043 0.000 0.806 271 E CB -0.138 29.542 29.700 -0.033 0.000 0.750 271 E HN 0.276 nan 8.360 nan 0.000 0.458 272 A N 1.155 123.930 122.820 -0.075 0.000 1.877 272 A HA -0.174 2.824 4.320 -2.202 0.000 0.216 272 A C 2.176 179.695 177.584 -0.108 0.000 1.186 272 A CA 1.056 53.031 52.037 -0.104 0.000 0.620 272 A CB -0.592 18.332 19.000 -0.126 0.000 0.822 272 A HN 0.148 nan 8.150 nan 0.000 0.443 273 I N -0.286 120.225 120.570 -0.098 0.000 2.208 273 I HA -0.235 2.613 4.170 -2.202 0.000 0.245 273 I C 2.665 178.738 176.117 -0.074 0.000 1.097 273 I CA 1.159 62.401 61.300 -0.096 0.000 1.363 273 I CB -0.565 37.383 38.000 -0.088 0.000 1.051 273 I HN 0.423 nan 8.210 nan 0.000 0.413 274 G N 0.249 109.014 108.800 -0.058 0.000 2.418 274 G HA2 -0.310 2.329 3.960 -2.202 0.000 0.217 274 G HA3 -0.310 2.329 3.960 -2.202 0.000 0.217 274 G C 1.523 176.399 174.900 -0.040 0.000 1.158 274 G CA 0.992 46.068 45.100 -0.039 0.000 0.771 274 G HN 0.353 nan 8.290 nan 0.000 0.545 275 E N 0.249 120.414 120.200 -0.058 0.000 2.107 275 E HA -0.050 2.978 4.350 -2.202 0.000 0.191 275 E C 2.575 179.122 176.600 -0.090 0.000 0.982 275 E CA 0.851 57.212 56.400 -0.066 0.000 0.809 275 E CB -0.334 29.319 29.700 -0.078 0.000 0.756 275 E HN 0.189 nan 8.360 nan 0.000 0.459 276 V N 1.003 120.850 119.914 -0.112 0.000 2.295 276 V HA -0.241 2.557 4.120 -2.202 0.000 0.246 276 V C 2.639 178.705 176.094 -0.047 0.000 1.049 276 V CA 2.186 64.410 62.300 -0.127 0.000 1.024 276 V CB -0.639 31.094 31.823 -0.150 0.000 0.648 276 V HN 0.295 nan 8.190 nan 0.000 0.447 277 R N 0.031 120.518 120.500 -0.023 0.000 2.096 277 R HA -0.228 2.790 4.340 -2.202 0.000 0.240 277 R C 2.579 178.914 176.300 0.059 0.000 1.139 277 R CA 2.083 58.204 56.100 0.035 0.000 0.952 277 R CB -0.338 29.977 30.300 0.025 0.000 0.854 277 R HN 0.420 nan 8.270 nan 0.000 0.436 278 R N 0.449 120.967 120.500 0.030 0.000 2.091 278 R HA -0.154 2.864 4.340 -2.202 0.000 0.238 278 R C 2.251 178.596 176.300 0.076 0.000 1.136 278 R CA 1.780 57.907 56.100 0.045 0.000 0.959 278 R CB -0.125 30.188 30.300 0.021 0.000 0.856 278 R HN 0.252 nan 8.270 nan 0.000 0.437 279 R N -0.287 120.241 120.500 0.047 0.000 2.081 279 R HA -0.096 2.923 4.340 -2.202 0.000 0.235 279 R C 2.330 178.808 176.300 0.296 0.000 1.131 279 R CA 1.562 57.714 56.100 0.088 0.000 0.960 279 R CB -0.298 29.908 30.300 -0.156 0.000 0.856 279 R HN 0.108 nan 8.270 nan 0.000 0.436 280 V N 1.244 121.321 119.914 0.272 0.000 2.307 280 V HA -0.231 2.568 4.120 -2.202 0.000 0.245 280 V C 2.008 178.296 176.094 0.324 0.000 1.045 280 V CA 1.823 64.326 62.300 0.339 0.000 1.024 280 V CB -0.403 31.549 31.823 0.215 0.000 0.651 280 V HN 0.351 nan 8.190 nan 0.000 0.449 281 E N -0.246 120.083 120.200 0.215 0.000 2.085 281 E HA -0.294 2.735 4.350 -2.202 0.000 0.194 281 E C 2.262 178.961 176.600 0.164 0.000 0.994 281 E CA 1.531 58.027 56.400 0.160 0.000 0.801 281 E CB -0.125 29.637 29.700 0.103 0.000 0.743 281 E HN 0.695 nan 8.360 nan 0.000 0.453 282 E N 0.338 120.648 120.200 0.183 0.000 2.150 282 E HA -0.191 2.838 4.350 -2.202 0.000 0.193 282 E C 2.084 178.824 176.600 0.233 0.000 0.985 282 E CA 0.799 57.307 56.400 0.181 0.000 0.814 282 E CB -0.094 29.708 29.700 0.169 0.000 0.752 282 E HN 0.233 nan 8.360 nan 0.000 0.466 283 C N 0.362 119.851 119.300 0.316 0.000 2.413 283 C HA -0.140 2.998 4.460 -2.202 0.000 0.276 283 C C 2.487 177.672 174.990 0.324 0.000 1.248 283 C CA 0.810 60.035 59.018 0.344 0.000 1.742 283 C CB -0.996 26.981 27.740 0.395 0.000 2.017 283 C HN 0.504 nan 8.230 nan 0.000 0.481 284 I N 1.000 121.712 120.570 0.238 0.000 2.202 284 I HA -0.167 2.681 4.170 -2.202 0.000 0.242 284 I C 2.672 178.851 176.117 0.103 0.000 1.091 284 I CA 2.190 63.503 61.300 0.021 0.000 1.368 284 I CB -0.667 37.240 38.000 -0.154 0.000 1.058 284 I HN 0.505 nan 8.210 nan 0.000 0.410 285 T N -2.288 112.338 114.554 0.119 0.000 2.985 285 T HA -0.043 2.986 4.350 -2.202 0.000 0.266 285 T C 1.584 176.357 174.700 0.120 0.000 1.076 285 T CA 0.707 62.871 62.100 0.107 0.000 1.135 285 T CB -0.284 68.633 68.868 0.081 0.000 0.890 285 T HN 0.371 nan 8.240 nan 0.000 0.480 286 E N 0.275 120.572 120.200 0.162 0.000 2.072 286 E HA -0.000 3.028 4.350 -2.202 0.000 0.191 286 E C 1.676 178.379 176.600 0.171 0.000 0.985 286 E CA 0.888 57.383 56.400 0.159 0.000 0.801 286 E CB -0.287 29.528 29.700 0.192 0.000 0.750 286 E HN 0.553 nan 8.360 nan 0.000 0.452 287 F N 1.606 121.613 119.950 0.095 0.000 2.134 287 F HA -0.176 2.991 4.527 -2.267 0.000 0.299 287 F C 1.915 177.733 175.800 0.029 0.000 1.097 287 F CA 1.207 59.259 58.000 0.087 0.000 1.264 287 F CB -0.083 38.969 39.000 0.086 0.000 1.001 287 F HN -0.085 nan 8.300 nan 0.000 0.479 288 L N -0.218 121.045 121.223 0.067 0.000 2.083 288 L HA -0.219 2.799 4.340 -2.202 0.000 0.209 288 L C 2.777 179.570 176.870 -0.128 0.000 1.083 288 L CA 1.147 55.955 54.840 -0.054 0.000 0.752 288 L CB -1.181 40.892 42.059 0.023 0.000 0.899 288 L HN 0.267 nan 8.230 nan 0.000 0.433 289 A N -0.717 122.065 122.820 -0.063 0.000 1.873 289 A HA -0.168 2.831 4.320 -2.202 0.000 0.215 289 A C 2.361 179.890 177.584 -0.091 0.000 1.186 289 A CA 1.797 53.802 52.037 -0.053 0.000 0.616 289 A CB -0.854 18.146 19.000 -0.001 0.000 0.823 289 A HN 0.196 nan 8.150 nan 0.000 0.442 290 V N 0.169 120.010 119.914 -0.123 0.000 2.667 290 V HA -0.173 2.626 4.120 -2.202 0.000 0.252 290 V C 2.287 178.252 176.094 -0.215 0.000 1.065 290 V CA 2.351 64.582 62.300 -0.115 0.000 1.083 290 V CB -0.353 31.443 31.823 -0.044 0.000 0.692 290 V HN 0.774 nan 8.190 nan 0.000 0.468 291 E N -0.062 119.869 120.200 -0.449 0.000 2.160 291 E HA -0.274 2.754 4.350 -2.202 0.000 0.195 291 E C 2.331 178.809 176.600 -0.203 0.000 0.991 291 E CA 1.396 57.514 56.400 -0.471 0.000 0.810 291 E CB -0.086 29.184 29.700 -0.716 0.000 0.742 291 E HN 0.595 nan 8.360 nan 0.000 0.466 292 R N 0.355 120.766 120.500 -0.148 0.000 2.081 292 R HA -0.121 2.897 4.340 -2.202 0.000 0.235 292 R C 1.932 178.215 176.300 -0.028 0.000 1.131 292 R CA 1.484 57.540 56.100 -0.073 0.000 0.960 292 R CB -0.208 30.059 30.300 -0.054 0.000 0.856 292 R HN 0.257 nan 8.270 nan 0.000 0.436 293 D N 0.625 121.015 120.400 -0.017 0.000 2.144 293 D HA -0.075 3.243 4.640 -2.202 0.000 0.200 293 D C 1.792 178.134 176.300 0.071 0.000 0.978 293 D CA 1.297 55.321 54.000 0.040 0.000 0.833 293 D CB -0.124 40.709 40.800 0.054 0.000 0.961 293 D HN 0.216 nan 8.370 nan 0.000 0.470 294 A N 0.598 123.443 122.820 0.042 0.000 1.930 294 A HA -0.061 2.938 4.320 -2.202 0.000 0.217 294 A C 2.339 179.990 177.584 0.111 0.000 1.175 294 A CA 0.697 52.797 52.037 0.105 0.000 0.627 294 A CB -0.575 18.464 19.000 0.066 0.000 0.815 294 A HN 0.183 nan 8.150 nan 0.000 0.443 295 L N -1.429 119.818 121.223 0.039 0.000 2.179 295 L HA -0.059 2.960 4.340 -2.202 0.000 0.208 295 L C 2.700 179.584 176.870 0.023 0.000 1.096 295 L CA 1.179 56.031 54.840 0.021 0.000 0.779 295 L CB -0.395 41.660 42.059 -0.007 0.000 0.922 295 L HN 0.426 nan 8.230 nan 0.000 0.443 296 R N -0.011 120.515 120.500 0.043 0.000 2.081 296 R HA -0.231 2.788 4.340 -2.202 0.000 0.235 296 R C 2.368 178.721 176.300 0.089 0.000 1.131 296 R CA 1.683 57.817 56.100 0.056 0.000 0.960 296 R CB -0.325 30.015 30.300 0.068 0.000 0.856 296 R HN 0.197 nan 8.270 nan 0.000 0.436 297 F N 1.117 121.024 119.950 -0.072 0.000 2.134 297 F HA -0.097 3.105 4.527 -2.208 0.000 0.299 297 F C 2.009 177.758 175.800 -0.085 0.000 1.097 297 F CA 1.274 59.188 58.000 -0.144 0.000 1.264 297 F CB -0.839 37.918 39.000 -0.405 0.000 1.001 297 F HN 0.101 nan 8.300 nan 0.000 0.479 298 A N 0.255 122.943 122.820 -0.220 0.000 1.908 298 A HA -0.229 2.769 4.320 -2.202 0.000 0.218 298 A C 2.051 179.519 177.584 -0.193 0.000 1.181 298 A CA 2.101 53.977 52.037 -0.267 0.000 0.627 298 A CB -1.118 17.822 19.000 -0.100 0.000 0.818 298 A HN 0.463 nan 8.150 nan 0.000 0.445 299 D N -0.282 120.060 120.400 -0.097 0.000 2.097 299 D HA -0.138 3.181 4.640 -2.202 0.000 0.195 299 D C 1.902 178.164 176.300 -0.065 0.000 0.989 299 D CA 1.577 55.540 54.000 -0.062 0.000 0.827 299 D CB -0.487 40.299 40.800 -0.023 0.000 0.966 299 D HN 0.676 nan 8.370 nan 0.000 0.456 300 E N 0.208 120.377 120.200 -0.050 0.000 2.153 300 E HA -0.103 2.926 4.350 -2.202 0.000 0.194 300 E C 2.250 178.811 176.600 -0.064 0.000 0.988 300 E CA 0.338 56.731 56.400 -0.012 0.000 0.811 300 E CB -0.082 29.672 29.700 0.090 0.000 0.746 300 E HN 0.264 nan 8.360 nan 0.000 0.466 301 L N 0.518 121.626 121.223 -0.192 0.000 2.275 301 L HA -0.046 2.972 4.340 -2.202 0.000 0.215 301 L C 1.202 178.003 176.870 -0.115 0.000 1.119 301 L CA 0.063 54.784 54.840 -0.197 0.000 0.790 301 L CB -0.108 41.731 42.059 -0.366 0.000 0.919 301 L HN 0.006 nan 8.230 nan 0.000 0.443 302 A N 0.812 123.573 122.820 -0.099 0.000 2.915 302 A HA 0.101 3.100 4.320 -2.202 0.000 0.292 302 A C 0.298 177.858 177.584 -0.040 0.000 1.632 302 A CA -0.227 51.772 52.037 -0.064 0.000 1.337 302 A CB -0.537 18.429 19.000 -0.058 0.000 1.111 302 A HN 0.388 nan 8.150 nan 0.000 0.569 303 D N 0.800 121.180 120.400 -0.032 0.000 2.368 303 D HA 0.282 3.601 4.640 -2.202 0.000 0.218 303 D C 1.044 177.336 176.300 -0.013 0.000 1.112 303 D CA 0.542 54.532 54.000 -0.017 0.000 0.834 303 D CB -0.044 40.751 40.800 -0.008 0.000 0.953 303 D HN 0.879 nan 8.370 nan 0.000 0.505 304 G N 0.147 108.937 108.800 -0.017 0.000 2.213 304 G HA2 -0.254 2.385 3.960 -2.202 0.000 0.236 304 G HA3 -0.254 2.385 3.960 -2.202 0.000 0.236 304 G C 0.523 175.415 174.900 -0.014 0.000 0.991 304 G CA 0.286 45.378 45.100 -0.014 0.000 0.629 304 G HN 0.776 nan 8.290 nan 0.000 0.517 305 T N -1.466 113.079 114.554 -0.016 0.000 2.874 305 T HA 0.645 3.674 4.350 -2.202 0.000 0.281 305 T C 1.601 176.289 174.700 -0.019 0.000 0.994 305 T CA 0.168 62.259 62.100 -0.015 0.000 1.015 305 T CB 2.051 70.912 68.868 -0.012 0.000 1.028 305 T HN 0.531 nan 8.240 nan 0.000 0.523 306 V N 1.357 121.260 119.914 -0.017 0.000 2.261 306 V HA -0.126 2.673 4.120 -2.202 0.000 0.246 306 V C 2.979 179.059 176.094 -0.023 0.000 1.047 306 V CA 2.161 64.449 62.300 -0.020 0.000 1.015 306 V CB -1.013 30.799 31.823 -0.017 0.000 0.642 306 V HN 0.921 nan 8.190 nan 0.000 0.446 307 R N 1.245 121.732 120.500 -0.021 0.000 2.091 307 R HA -0.110 2.909 4.340 -2.202 0.000 0.238 307 R C 2.233 178.514 176.300 -0.033 0.000 1.136 307 R CA 2.050 58.135 56.100 -0.024 0.000 0.959 307 R CB -1.390 28.900 30.300 -0.017 0.000 0.856 307 R HN 0.458 nan 8.270 nan 0.000 0.437 308 G N 0.446 109.226 108.800 -0.033 0.000 2.440 308 G HA2 -0.316 2.323 3.960 -2.202 0.000 0.218 308 G HA3 -0.316 2.323 3.960 -2.202 0.000 0.218 308 G C 1.448 176.313 174.900 -0.059 0.000 1.154 308 G CA 0.936 46.007 45.100 -0.048 0.000 0.767 308 G HN 0.437 nan 8.290 nan 0.000 0.552 309 K N 0.500 120.872 120.400 -0.046 0.000 2.057 309 K HA -0.084 2.914 4.320 -2.202 0.000 0.206 309 K C 2.319 178.891 176.600 -0.047 0.000 1.050 309 K CA 1.487 57.747 56.287 -0.045 0.000 0.935 309 K CB -0.208 32.272 32.500 -0.034 0.000 0.715 309 K HN 0.461 nan 8.250 nan 0.000 0.439 310 E N 0.685 120.859 120.200 -0.043 0.000 2.051 310 E HA -0.207 2.821 4.350 -2.202 0.000 0.192 310 E C 2.101 178.672 176.600 -0.049 0.000 0.991 310 E CA 1.224 57.599 56.400 -0.041 0.000 0.799 310 E CB -0.057 29.622 29.700 -0.036 0.000 0.748 310 E HN 0.319 nan 8.360 nan 0.000 0.449 311 L N 0.888 122.074 121.223 -0.061 0.000 2.027 311 L HA -0.171 2.847 4.340 -2.202 0.000 0.206 311 L C 2.921 179.722 176.870 -0.114 0.000 1.074 311 L CA 1.371 56.162 54.840 -0.081 0.000 0.745 311 L CB -0.598 41.404 42.059 -0.095 0.000 0.898 311 L HN 0.261 nan 8.230 nan 0.000 0.433 312 S N 0.051 115.673 115.700 -0.130 0.000 2.359 312 S HA -0.160 2.989 4.470 -2.202 0.000 0.224 312 S C 2.107 176.658 174.600 -0.082 0.000 1.035 312 S CA 1.157 59.270 58.200 -0.144 0.000 1.018 312 S CB -1.299 61.825 63.200 -0.126 0.000 0.876 312 S HN 0.435 nan 8.310 nan 0.000 0.448 313 G N 1.519 110.286 108.800 -0.055 0.000 2.418 313 G HA2 0.055 2.694 3.960 -2.202 0.000 0.217 313 G HA3 0.055 2.694 3.960 -2.202 0.000 0.217 313 G C 1.682 176.576 174.900 -0.010 0.000 1.158 313 G CA 0.978 46.060 45.100 -0.030 0.000 0.771 313 G HN 0.819 nan 8.290 nan 0.000 0.545 314 A N 0.012 122.825 122.820 -0.011 0.000 1.898 314 A HA 0.140 3.139 4.320 -2.202 0.000 0.216 314 A C 2.606 180.236 177.584 0.076 0.000 1.181 314 A CA 1.709 53.758 52.037 0.020 0.000 0.620 314 A CB -0.612 18.390 19.000 0.004 0.000 0.819 314 A HN 0.238 nan 8.150 nan 0.000 0.442 315 V N 0.109 120.058 119.914 0.058 0.000 2.295 315 V HA -0.254 2.544 4.120 -2.202 0.000 0.246 315 V C 2.659 178.837 176.094 0.139 0.000 1.049 315 V CA 2.293 64.687 62.300 0.157 0.000 1.024 315 V CB -0.791 31.053 31.823 0.036 0.000 0.648 315 V HN 0.649 nan 8.190 nan 0.000 0.447 316 R N 0.073 120.604 120.500 0.052 0.000 2.091 316 R HA -0.180 2.838 4.340 -2.202 0.000 0.238 316 R C 2.280 178.624 176.300 0.075 0.000 1.136 316 R CA 1.722 57.852 56.100 0.049 0.000 0.959 316 R CB -0.417 29.889 30.300 0.011 0.000 0.856 316 R HN 0.502 nan 8.270 nan 0.000 0.437 317 A N 1.082 123.945 122.820 0.071 0.000 1.898 317 A HA -0.165 2.833 4.320 -2.202 0.000 0.216 317 A C 1.726 179.382 177.584 0.119 0.000 1.181 317 A CA 1.592 53.676 52.037 0.079 0.000 0.620 317 A CB -0.504 18.529 19.000 0.055 0.000 0.819 317 A HN 0.398 nan 8.150 nan 0.000 0.442 318 N N 0.203 118.995 118.700 0.155 0.000 2.142 318 N HA -0.108 3.311 4.740 -2.202 0.000 0.186 318 N C 1.596 177.209 175.510 0.171 0.000 1.023 318 N CA 1.581 54.749 53.050 0.196 0.000 0.852 318 N CB -0.656 38.022 38.487 0.317 0.000 0.998 318 N HN 0.245 nan 8.380 nan 0.000 0.424 319 V N 0.666 120.673 119.914 0.156 0.000 2.515 319 V HA -0.101 2.698 4.120 -2.202 0.000 0.250 319 V C 2.351 178.576 176.094 0.218 0.000 1.058 319 V CA 1.863 64.257 62.300 0.157 0.000 1.064 319 V CB -1.201 30.691 31.823 0.115 0.000 0.675 319 V HN 0.356 nan 8.190 nan 0.000 0.461 320 G N 0.253 109.153 108.800 0.167 0.000 2.422 320 G HA2 -0.252 2.386 3.960 -2.202 0.000 0.218 320 G HA3 -0.252 2.386 3.960 -2.202 0.000 0.218 320 G C 1.409 176.432 174.900 0.206 0.000 1.146 320 G CA 0.879 46.077 45.100 0.163 0.000 0.769 320 G HN 0.528 nan 8.290 nan 0.000 0.547 321 N N 0.168 118.989 118.700 0.201 0.000 2.354 321 N HA 0.049 3.467 4.740 -2.202 0.000 0.179 321 N C 2.280 177.998 175.510 0.347 0.000 1.021 321 N CA 0.482 53.669 53.050 0.228 0.000 0.887 321 N CB -0.244 38.305 38.487 0.102 0.000 0.974 321 N HN 0.321 nan 8.380 nan 0.000 0.437 322 M N 0.301 120.096 119.600 0.325 0.000 2.159 322 M HA -0.128 3.030 4.480 -2.202 0.000 0.263 322 M C 2.220 178.715 176.300 0.324 0.000 1.063 322 M CA 1.271 56.779 55.300 0.346 0.000 1.110 322 M CB -0.135 32.703 32.600 0.397 0.000 1.374 322 M HN 0.094 nan 8.290 nan 0.000 0.411 323 R N 0.632 121.365 120.500 0.389 0.000 2.066 323 R HA -0.117 2.902 4.340 -2.202 0.000 0.232 323 R C 1.731 178.263 176.300 0.386 0.000 1.131 323 R CA 1.549 57.861 56.100 0.353 0.000 0.955 323 R CB -0.186 30.323 30.300 0.350 0.000 0.851 323 R HN 0.332 nan 8.270 nan 0.000 0.432 324 N N 0.393 119.289 118.700 0.326 0.000 2.289 324 N HA -0.238 3.181 4.740 -2.202 0.000 0.184 324 N C 1.317 177.005 175.510 0.297 0.000 1.016 324 N CA 1.267 54.501 53.050 0.306 0.000 0.872 324 N CB -0.438 38.224 38.487 0.290 0.000 0.973 324 N HN 0.466 nan 8.380 nan 0.000 0.433 325 W N 0.556 121.791 121.300 -0.109 0.000 2.374 325 W HA -0.176 3.145 4.660 -2.232 0.000 0.288 325 W C 1.293 177.593 176.519 -0.364 0.000 1.218 325 W CA 0.441 57.444 57.345 -0.570 0.000 1.245 325 W CB -0.169 28.737 29.460 -0.922 0.000 1.126 325 W HN -0.013 nan 8.180 nan 0.000 0.545 326 F N 1.075 120.842 119.950 -0.305 0.000 2.075 326 F HA -0.320 2.983 4.527 -2.040 0.000 0.297 326 F C 2.935 178.508 175.800 -0.379 0.000 1.113 326 F CA 2.291 59.871 58.000 -0.700 0.000 1.218 326 F CB -0.992 37.231 39.000 -1.296 0.000 0.984 326 F HN -0.178 nan 8.300 nan 0.000 0.472 327 S N -1.748 113.997 115.700 0.074 0.000 2.387 327 S HA -0.162 2.987 4.470 -2.202 0.000 0.226 327 S C 2.093 176.891 174.600 0.330 0.000 1.026 327 S CA 1.072 59.405 58.200 0.222 0.000 0.972 327 S CB -0.723 62.687 63.200 0.349 0.000 0.814 327 S HN 0.279 nan 8.310 nan 0.000 0.477 328 S N 0.839 116.670 115.700 0.219 0.000 2.368 328 S HA -0.018 3.130 4.470 -2.202 0.000 0.224 328 S C 1.844 176.512 174.600 0.113 0.000 1.029 328 S CA 1.208 59.536 58.200 0.214 0.000 0.988 328 S CB -0.598 62.739 63.200 0.228 0.000 0.838 328 S HN 0.421 nan 8.310 nan 0.000 0.462 329 V N 0.886 120.708 119.914 -0.152 0.000 2.358 329 V HA -0.120 2.679 4.120 -2.202 0.000 0.246 329 V C 1.992 178.204 176.094 0.197 0.000 1.047 329 V CA 2.050 64.246 62.300 -0.174 0.000 1.035 329 V CB -0.870 30.605 31.823 -0.580 0.000 0.658 329 V HN 0.671 nan 8.190 nan 0.000 0.452 330 Y N -0.202 120.064 120.300 -0.057 0.000 2.070 330 Y HA -0.296 2.949 4.550 -2.176 0.000 0.280 330 Y C 2.171 177.994 175.900 -0.129 0.000 1.148 330 Y CA 1.974 59.930 58.100 -0.239 0.000 1.125 330 Y CB -0.466 37.681 38.460 -0.522 0.000 0.975 330 Y HN 0.292 nan 8.280 nan 0.000 0.492 331 W N -1.134 120.316 121.300 0.251 0.000 2.418 331 W HA -0.145 3.177 4.660 -2.230 0.000 0.292 331 W C 2.363 178.921 176.519 0.065 0.000 1.213 331 W CA 0.982 58.425 57.345 0.164 0.000 1.283 331 W CB -0.933 28.650 29.460 0.205 0.000 1.119 331 W HN 0.154 nan 8.180 nan 0.000 0.542 332 F N 0.949 120.979 119.950 0.135 0.000 2.120 332 F HA -0.315 2.888 4.527 -2.206 0.000 0.300 332 F C 2.160 177.877 175.800 -0.138 0.000 1.095 332 F CA 2.282 60.280 58.000 -0.003 0.000 1.249 332 F CB -0.843 38.122 39.000 -0.058 0.000 0.995 332 F HN -0.079 nan 8.300 nan 0.000 0.480 333 H N -1.638 117.227 119.070 -0.340 0.000 2.491 333 H HA -0.065 3.167 4.556 -2.206 0.000 0.290 333 H C 1.779 176.730 175.328 -0.628 0.000 1.050 333 H CA 1.717 57.375 56.048 -0.650 0.000 1.309 333 H CB -0.179 29.122 29.762 -0.768 0.000 1.392 333 H HN 0.379 nan 8.280 nan 0.000 0.554 334 H N -0.765 118.259 119.070 -0.076 0.000 2.562 334 H HA 0.109 3.340 4.556 -2.208 0.000 0.267 334 H C 1.345 176.665 175.328 -0.013 0.000 0.959 334 H CA 0.607 56.623 56.048 -0.054 0.000 1.204 334 H CB 0.538 30.269 29.762 -0.052 0.000 1.430 334 H HN 0.547 nan 8.280 nan 0.000 0.545 335 E N 0.613 120.829 120.200 0.027 0.000 2.251 335 E HA 0.027 3.056 4.350 -2.202 0.000 0.194 335 E C 0.753 177.288 176.600 -0.109 0.000 0.964 335 E CA -0.074 56.330 56.400 0.008 0.000 0.868 335 E CB 0.517 30.256 29.700 0.064 0.000 0.828 335 E HN -0.035 nan 8.360 nan 0.000 0.481 336 S N -0.060 115.454 115.700 -0.309 0.000 2.549 336 S HA 0.157 3.306 4.470 -2.202 0.000 0.279 336 S C 1.264 175.695 174.600 -0.281 0.000 1.321 336 S CA -0.023 57.925 58.200 -0.421 0.000 1.054 336 S CB 1.227 63.834 63.200 -0.989 0.000 0.899 336 S HN 0.281 nan 8.310 nan 0.000 0.497 337 G N 3.964 112.625 108.800 -0.231 0.000 2.501 337 G HA2 -0.211 2.427 3.960 -2.202 0.000 0.220 337 G HA3 -0.211 2.427 3.960 -2.202 0.000 0.220 337 G C 1.364 176.185 174.900 -0.132 0.000 1.114 337 G CA 0.661 45.696 45.100 -0.109 0.000 0.757 337 G HN 0.810 nan 8.290 nan 0.000 0.559 338 R N -0.747 119.449 120.500 -0.506 0.000 2.159 338 R HA -0.102 2.917 4.340 -2.202 0.000 0.237 338 R C 1.077 177.141 176.300 -0.393 0.000 1.131 338 R CA 1.195 56.883 56.100 -0.686 0.000 0.982 338 R CB -0.197 29.464 30.300 -1.065 0.000 0.868 338 R HN 0.502 nan 8.270 nan 0.000 0.453 339 Y N -1.103 119.233 120.300 0.061 0.000 2.531 339 Y HA 0.283 3.512 4.550 -2.200 0.000 0.249 339 Y C 0.360 176.152 175.900 -0.180 0.000 1.168 339 Y CA -0.232 57.871 58.100 0.006 0.000 1.226 339 Y CB 0.410 38.820 38.460 -0.084 0.000 1.177 339 Y HN -0.106 nan 8.280 nan 0.000 0.527 340 M N 0.651 120.181 119.600 -0.117 0.000 3.742 340 M HA 0.045 3.204 4.480 -2.202 0.000 0.197 340 M C 1.490 177.141 176.300 -1.083 0.000 1.417 340 M CA 0.016 55.104 55.300 -0.353 0.000 1.653 340 M CB 0.230 32.752 32.600 -0.129 0.000 1.079 340 M HN 0.241 nan 8.290 nan 0.000 0.558 341 V N 0.892 120.044 119.914 -1.269 0.000 2.490 341 V HA -0.230 2.569 4.120 -2.202 0.000 0.250 341 V C 1.461 176.997 176.094 -0.930 0.000 1.061 341 V CA 2.210 63.444 62.300 -1.776 0.000 1.064 341 V CB -0.129 31.157 31.823 -0.894 0.000 0.670 341 V HN 0.596 nan 8.190 nan 0.000 0.461 342 D N 0.380 120.451 120.400 -0.549 0.000 2.265 342 D HA -0.113 3.205 4.640 -2.202 0.000 0.208 342 D C 2.236 178.385 176.300 -0.252 0.000 0.977 342 D CA 1.636 55.455 54.000 -0.301 0.000 0.871 342 D CB -0.109 40.572 40.800 -0.198 0.000 0.925 342 D HN 0.722 nan 8.370 nan 0.000 0.485 343 S N -1.077 114.409 115.700 -0.357 0.000 2.575 343 S HA -0.015 3.134 4.470 -2.202 0.000 0.215 343 S C 0.379 175.023 174.600 0.074 0.000 0.966 343 S CA -0.542 57.583 58.200 -0.124 0.000 0.911 343 S CB -0.052 63.121 63.200 -0.045 0.000 0.780 343 S HN 0.057 nan 8.310 nan 0.000 0.514 344 W N 2.375 123.666 121.300 -0.015 0.000 2.376 344 W HA 0.484 3.822 4.660 -2.203 0.000 0.322 344 W C 0.453 176.957 176.519 -0.025 0.000 1.160 344 W CA -1.860 55.468 57.345 -0.030 0.000 1.218 344 W CB 0.336 29.758 29.460 -0.063 0.000 1.205 344 W HN 0.103 nan 8.180 nan 0.000 0.559 345 D N 0.545 121.077 120.400 0.219 0.000 2.117 345 D HA -0.158 3.160 4.640 -2.202 0.000 0.198 345 D C 0.057 176.418 176.300 0.101 0.000 0.982 345 D CA 1.785 55.855 54.000 0.116 0.000 0.828 345 D CB 0.062 40.908 40.800 0.077 0.000 0.967 345 D HN 0.227 nan 8.370 nan 0.000 0.464 346 D N -0.537 119.931 120.400 0.113 0.000 2.453 346 D HA 0.170 3.489 4.640 -2.202 0.000 0.238 346 D C 0.740 177.135 176.300 0.160 0.000 1.088 346 D CA -0.424 53.625 54.000 0.083 0.000 0.854 346 D CB 0.761 41.573 40.800 0.020 0.000 1.076 346 D HN -0.219 nan 8.370 nan 0.000 0.533 347 R N 1.277 121.879 120.500 0.168 0.000 2.193 347 R HA -0.086 2.933 4.340 -2.202 0.000 0.229 347 R C 1.794 178.240 176.300 0.242 0.000 1.110 347 R CA 1.377 57.628 56.100 0.252 0.000 0.988 347 R CB 0.037 30.393 30.300 0.093 0.000 0.871 347 R HN 0.458 nan 8.270 nan 0.000 0.458 348 S N -0.941 114.817 115.700 0.097 0.000 2.562 348 S HA 0.008 3.157 4.470 -2.202 0.000 0.221 348 S C 0.542 175.113 174.600 -0.048 0.000 0.975 348 S CA 0.178 58.394 58.200 0.028 0.000 0.918 348 S CB 0.461 63.650 63.200 -0.018 0.000 0.772 348 S HN -0.015 nan 8.310 nan 0.000 0.531 349 T N 4.183 118.679 114.554 -0.097 0.000 3.064 349 T HA 0.454 3.483 4.350 -2.202 0.000 0.367 349 T C -3.056 171.312 174.700 -0.554 0.000 1.202 349 T CA -1.325 60.623 62.100 -0.254 0.000 1.133 349 T CB 1.444 70.207 68.868 -0.175 0.000 1.074 349 T HN 0.102 nan 8.240 nan 0.000 0.519 350 P HA 0.127 nan 4.420 nan 0.000 0.268 350 P C -1.627 174.811 177.300 -1.437 0.000 1.205 350 P CA -1.315 60.674 63.100 -1.852 0.000 0.771 350 P CB 0.451 30.950 31.700 -2.003 0.000 0.858 351 P HA -0.157 nan 4.420 nan 0.000 0.222 351 P C 0.787 177.612 177.300 -0.792 0.000 1.147 351 P CA 1.542 64.132 63.100 -0.851 0.000 0.790 351 P CB -0.295 30.966 31.700 -0.732 0.000 0.780 352 Y N -1.852 117.979 120.300 -0.781 0.000 2.511 352 Y HA 0.364 3.593 4.550 -2.201 0.000 0.279 352 Y C 0.998 176.778 175.900 -0.199 0.000 1.157 352 Y CA -0.891 56.917 58.100 -0.487 0.000 1.300 352 Y CB -1.135 37.045 38.460 -0.467 0.000 1.052 352 Y HN -0.301 nan 8.280 nan 0.000 0.529 353 V N 2.589 122.240 119.914 -0.439 0.000 2.785 353 V HA 0.215 3.014 4.120 -2.202 0.000 0.300 353 V C -0.257 175.783 176.094 -0.089 0.000 1.062 353 V CA -0.902 61.292 62.300 -0.177 0.000 1.029 353 V CB 1.319 32.989 31.823 -0.254 0.000 1.024 353 V HN 0.459 nan 8.190 nan 0.000 0.477 354 N N 4.871 123.573 118.700 0.003 0.000 2.439 354 N HA 0.181 3.599 4.740 -2.202 0.000 0.243 354 N C -0.473 175.057 175.510 0.033 0.000 1.088 354 N CA 0.205 53.271 53.050 0.027 0.000 0.940 354 N CB 0.152 38.676 38.487 0.062 0.000 1.180 354 N HN 0.808 nan 8.380 nan 0.000 0.505 355 N N 0.000 118.710 118.700 0.016 0.000 1.763 355 N HA 0.000 3.419 4.740 -2.202 0.000 0.220 355 N CA 0.000 53.087 53.050 0.061 0.000 0.885 355 N CB 0.000 38.508 38.487 0.035 0.000 1.341 355 N HN 0.000 nan 8.380 nan 0.000 0.667