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 3muq_1_A DATA FIRST_RESID 27 DATA SEQUENCE EHVRLATTTS TYHSGLLDYL LPQFEKDTGY KVDVIAAGTG KALKXGENGD DATA SEQUENCE VDLVXTHAPK AEGTFVEKGY GVLPRKLXYN DFVIVGPKAD PAKIKDDESV DATA SEQUENCE LDVFKEIANK NATFISRGDD SGTHKKEXGF WAQTKIEPNF GGYRSVGQGX DATA SEQUENCE GPTLNXASEX QGYTXSDRGT WLAYQNKLDL EILFQGDEKL FNPYQVILVN DATA SEQUENCE PERYPTINYQ GAKAFSDWLV NPRGQELING FRL 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.558 176.600 -0.070 0.000 1.382 27 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 27 E CB 0.000 29.705 29.700 0.008 0.000 0.812 28 H N 1.395 120.532 119.070 0.111 0.000 2.459 28 H HA 0.498 5.054 4.556 -0.000 0.000 0.332 28 H C -0.282 175.074 175.328 0.046 0.000 1.094 28 H CA -0.593 55.495 56.048 0.066 0.000 1.224 28 H CB 1.910 31.689 29.762 0.027 0.000 1.449 28 H HN 0.058 nan 8.280 nan 0.000 0.484 29 V N 4.950 124.918 119.914 0.090 0.000 2.409 29 V HA 0.314 4.434 4.120 -0.000 0.000 0.291 29 V C 0.228 176.329 176.094 0.011 0.000 1.020 29 V CA -0.825 61.479 62.300 0.007 0.000 0.848 29 V CB 1.633 33.394 31.823 -0.103 0.000 0.990 29 V HN 0.655 nan 8.190 nan 0.000 0.430 30 R N 3.958 124.470 120.500 0.021 0.000 2.229 30 R HA 0.617 4.957 4.340 -0.000 0.000 0.328 30 R C -1.049 175.262 176.300 0.018 0.000 1.009 30 R CA -0.713 55.396 56.100 0.014 0.000 0.864 30 R CB 1.661 31.965 30.300 0.006 0.000 1.085 30 R HN 0.523 nan 8.270 nan 0.000 0.453 31 L N 2.463 123.700 121.223 0.023 0.000 2.305 31 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 31 L C -0.711 176.172 176.870 0.022 0.000 1.013 31 L CA -0.324 54.546 54.840 0.050 0.000 0.819 31 L CB 1.632 43.753 42.059 0.105 0.000 1.227 31 L HN 0.745 nan 8.230 nan 0.000 0.417 32 A N 3.683 126.505 122.820 0.003 0.000 2.301 32 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 32 A C 0.015 177.584 177.584 -0.025 0.000 1.185 32 A CA -0.074 51.946 52.037 -0.028 0.000 0.830 32 A CB 0.741 19.708 19.000 -0.056 0.000 1.112 32 A HN 0.794 nan 8.150 nan 0.000 0.508 33 T N -0.056 114.486 114.554 -0.021 0.000 2.696 33 T HA 0.677 5.027 4.350 -0.000 0.000 0.291 33 T C 0.186 174.873 174.700 -0.022 0.000 1.095 33 T CA 0.280 62.377 62.100 -0.005 0.000 1.026 33 T CB 1.204 70.109 68.868 0.061 0.000 1.390 33 T HN 1.191 nan 8.240 nan 0.000 0.513 34 T N -0.315 114.245 114.554 0.009 0.000 2.899 34 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 34 T C 1.396 176.108 174.700 0.019 0.000 1.004 34 T CA 0.113 62.213 62.100 0.001 0.000 1.043 34 T CB 0.645 69.533 68.868 0.032 0.000 1.013 34 T HN 0.557 nan 8.240 nan 0.000 0.518 35 T N 1.989 116.528 114.554 -0.025 0.000 2.720 35 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 35 T C 2.313 176.998 174.700 -0.025 0.000 1.037 35 T CA 1.710 63.757 62.100 -0.090 0.000 1.144 35 T CB -0.709 68.129 68.868 -0.051 0.000 0.864 35 T HN 0.672 nan 8.240 nan 0.000 0.444 36 S N 1.126 116.879 115.700 0.089 0.000 2.369 36 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 36 S C 2.406 177.089 174.600 0.139 0.000 1.043 36 S CA 1.944 60.226 58.200 0.136 0.000 1.074 36 S CB -0.859 62.448 63.200 0.179 0.000 0.962 36 S HN 0.602 nan 8.310 nan 0.000 0.433 37 T N 0.503 115.162 114.554 0.174 0.000 2.708 37 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 37 T C 1.559 176.315 174.700 0.094 0.000 1.037 37 T CA 1.615 63.815 62.100 0.166 0.000 1.146 37 T CB -0.548 68.458 68.868 0.229 0.000 0.865 37 T HN 0.515 nan 8.240 nan 0.000 0.435 38 Y N 1.395 121.661 120.300 -0.056 0.000 2.165 38 Y HA -0.244 4.306 4.550 -0.000 0.000 0.286 38 Y C 2.271 178.149 175.900 -0.036 0.000 1.155 38 Y CA 1.606 59.644 58.100 -0.104 0.000 1.164 38 Y CB -0.478 37.844 38.460 -0.231 0.000 0.978 38 Y HN 0.477 nan 8.280 nan 0.000 0.513 39 H N -1.540 117.589 119.070 0.098 0.000 2.502 39 H HA -0.045 4.511 4.556 -0.000 0.000 0.283 39 H C 2.465 177.788 175.328 -0.010 0.000 1.015 39 H CA 0.666 56.720 56.048 0.011 0.000 1.298 39 H CB 0.010 29.828 29.762 0.092 0.000 1.411 39 H HN 0.426 nan 8.280 nan 0.000 0.556 40 S N -0.105 115.677 115.700 0.137 0.000 2.420 40 S HA -0.125 4.345 4.470 -0.000 0.000 0.237 40 S C 2.121 176.858 174.600 0.228 0.000 1.023 40 S CA 1.160 59.467 58.200 0.179 0.000 0.991 40 S CB -0.390 62.924 63.200 0.190 0.000 0.792 40 S HN 0.693 nan 8.310 nan 0.000 0.488 41 G N 0.554 109.379 108.800 0.040 0.000 2.195 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 41 G C 0.574 175.346 174.900 -0.214 0.000 0.984 41 G CA 0.482 45.596 45.100 0.024 0.000 0.633 41 G HN 0.775 nan 8.290 nan 0.000 0.525 42 L N 0.750 121.577 121.223 -0.660 0.000 1.997 42 L HA -0.020 4.320 4.340 -0.000 0.000 0.216 42 L C 2.688 179.296 176.870 -0.436 0.000 1.074 42 L CA 2.993 57.131 54.840 -1.169 0.000 0.763 42 L CB -0.539 40.990 42.059 -0.884 0.000 0.890 42 L HN 0.439 nan 8.230 nan 0.000 0.434 43 L N -0.842 120.252 121.223 -0.215 0.000 2.141 43 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 43 L C 2.103 178.973 176.870 -0.000 0.000 1.094 43 L CA 0.971 55.781 54.840 -0.049 0.000 0.763 43 L CB -0.816 41.242 42.059 -0.002 0.000 0.908 43 L HN 0.288 nan 8.230 nan 0.000 0.437 44 D N -0.839 119.540 120.400 -0.035 0.000 2.218 44 D HA -0.227 4.413 4.640 -0.000 0.000 0.204 44 D C 1.859 178.196 176.300 0.063 0.000 0.976 44 D CA 1.287 55.288 54.000 0.003 0.000 0.853 44 D CB -0.040 40.750 40.800 -0.017 0.000 0.939 44 D HN 0.397 nan 8.370 nan 0.000 0.481 45 Y N 0.343 120.625 120.300 -0.030 0.000 2.365 45 Y HA 0.023 4.573 4.550 -0.000 0.000 0.293 45 Y C 2.110 178.070 175.900 0.100 0.000 1.119 45 Y CA 0.605 58.729 58.100 0.040 0.000 1.203 45 Y CB 0.276 38.749 38.460 0.023 0.000 1.026 45 Y HN -0.109 nan 8.280 nan 0.000 0.549 46 L N -1.105 120.315 121.223 0.328 0.000 2.200 46 L HA -0.099 4.241 4.340 -0.000 0.000 0.200 46 L C 2.096 179.144 176.870 0.297 0.000 1.072 46 L CA 0.455 55.541 54.840 0.411 0.000 0.787 46 L CB -0.561 41.726 42.059 0.379 0.000 0.957 46 L HN 0.189 nan 8.230 nan 0.000 0.459 47 L N 0.166 121.485 121.223 0.160 0.000 2.046 47 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 47 L C -0.151 176.739 176.870 0.032 0.000 1.077 47 L CA 1.534 56.410 54.840 0.060 0.000 0.747 47 L CB -1.816 40.251 42.059 0.013 0.000 0.896 47 L HN 0.198 nan 8.230 nan 0.000 0.432 48 P HA -0.216 nan 4.420 nan 0.000 0.215 48 P C 1.490 178.803 177.300 0.022 0.000 1.157 48 P CA 1.246 64.356 63.100 0.017 0.000 0.868 48 P CB 0.067 31.782 31.700 0.025 0.000 0.788 49 Q N -1.235 118.631 119.800 0.109 0.000 2.079 49 Q HA -0.153 4.187 4.340 -0.000 0.000 0.200 49 Q C 1.914 177.925 176.000 0.019 0.000 0.974 49 Q CA 1.475 57.378 55.803 0.166 0.000 0.840 49 Q CB -1.327 27.653 28.738 0.402 0.000 0.898 49 Q HN 0.136 nan 8.270 nan 0.000 0.430 50 F N 1.058 120.754 119.950 -0.423 0.000 2.171 50 F HA -0.125 4.402 4.527 0.000 0.000 0.300 50 F C 1.628 177.140 175.800 -0.479 0.000 1.090 50 F CA 1.831 59.261 58.000 -0.951 0.000 1.293 50 F CB -0.069 38.152 39.000 -1.299 0.000 1.013 50 F HN 0.177 nan 8.300 nan 0.000 0.486 51 E N -0.036 119.919 120.200 -0.407 0.000 2.072 51 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 51 E C 2.060 178.466 176.600 -0.324 0.000 0.985 51 E CA 1.256 57.417 56.400 -0.399 0.000 0.801 51 E CB -0.237 29.338 29.700 -0.208 0.000 0.750 51 E HN 0.234 nan 8.360 nan 0.000 0.452 52 K N 1.460 121.738 120.400 -0.202 0.000 2.063 52 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 52 K C 1.568 178.079 176.600 -0.147 0.000 1.048 52 K CA 1.803 58.012 56.287 -0.129 0.000 0.928 52 K CB -0.073 32.400 32.500 -0.045 0.000 0.713 52 K HN -0.046 nan 8.250 nan 0.000 0.442 53 D N -0.959 119.339 120.400 -0.170 0.000 2.097 53 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 53 D C 1.696 177.868 176.300 -0.212 0.000 0.984 53 D CA 2.055 55.988 54.000 -0.111 0.000 0.826 53 D CB -0.108 40.707 40.800 0.026 0.000 0.973 53 D HN 0.574 nan 8.370 nan 0.000 0.460 54 T N -4.744 109.548 114.554 -0.437 0.000 2.971 54 T HA 0.379 4.729 4.350 -0.000 0.000 0.252 54 T C 1.663 176.059 174.700 -0.507 0.000 1.022 54 T CA 0.774 62.612 62.100 -0.437 0.000 0.980 54 T CB 1.033 69.575 68.868 -0.543 0.000 1.044 54 T HN 0.178 nan 8.240 nan 0.000 0.501 55 G N 0.672 109.180 108.800 -0.486 0.000 2.179 55 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 55 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 55 G C -0.170 174.430 174.900 -0.500 0.000 0.977 55 G CA 0.102 44.936 45.100 -0.444 0.000 0.641 55 G HN 0.612 nan 8.290 nan 0.000 0.533 56 Y N 0.972 120.987 120.300 -0.475 0.000 2.309 56 Y HA 0.547 5.097 4.550 0.000 0.000 0.327 56 Y C 1.058 176.746 175.900 -0.352 0.000 1.172 56 Y CA -0.132 57.743 58.100 -0.375 0.000 1.280 56 Y CB 0.908 39.200 38.460 -0.280 0.000 1.234 56 Y HN 0.019 nan 8.280 nan 0.000 0.512 57 K N 2.397 122.705 120.400 -0.153 0.000 2.265 57 K HA 0.504 4.824 4.320 -0.000 0.000 0.267 57 K C -1.336 175.214 176.600 -0.083 0.000 0.994 57 K CA -0.702 55.481 56.287 -0.174 0.000 0.860 57 K CB 1.558 33.870 32.500 -0.313 0.000 1.099 57 K HN 0.315 nan 8.250 nan 0.000 0.448 58 V N 3.689 123.548 119.914 -0.092 0.000 2.383 58 V HA 0.099 4.218 4.120 -0.000 0.000 0.275 58 V C -0.316 175.759 176.094 -0.031 0.000 1.036 58 V CA -0.700 61.522 62.300 -0.130 0.000 0.889 58 V CB 1.060 32.661 31.823 -0.371 0.000 0.985 58 V HN 0.670 nan 8.190 nan 0.000 0.459 59 D N 3.838 124.248 120.400 0.017 0.000 2.249 59 D HA 0.378 5.018 4.640 -0.000 0.000 0.246 59 D C -0.267 176.045 176.300 0.021 0.000 1.114 59 D CA -0.062 53.959 54.000 0.034 0.000 0.854 59 D CB 2.082 42.906 40.800 0.040 0.000 1.132 59 D HN 0.255 nan 8.370 nan 0.000 0.461 60 V N 3.452 123.391 119.914 0.041 0.000 2.407 60 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 60 V C 0.212 176.298 176.094 -0.014 0.000 1.037 60 V CA -0.679 61.652 62.300 0.051 0.000 0.900 60 V CB 1.113 33.024 31.823 0.147 0.000 0.983 60 V HN 0.313 nan 8.190 nan 0.000 0.459 61 I N 4.449 124.996 120.570 -0.039 0.000 2.382 61 I HA 0.649 4.819 4.170 -0.000 0.000 0.285 61 I C 0.341 176.390 176.117 -0.113 0.000 1.007 61 I CA -0.113 61.131 61.300 -0.094 0.000 1.142 61 I CB 1.696 39.653 38.000 -0.072 0.000 1.289 61 I HN 0.657 nan 8.210 nan 0.000 0.453 62 A N 4.995 127.694 122.820 -0.202 0.000 2.276 62 A HA 0.980 5.300 4.320 -0.000 0.000 0.316 62 A C -0.154 177.331 177.584 -0.165 0.000 1.229 62 A CA -0.088 51.835 52.037 -0.190 0.000 0.851 62 A CB 0.900 19.706 19.000 -0.322 0.000 1.165 62 A HN 0.850 nan 8.150 nan 0.000 0.513 63 A N 1.611 124.365 122.820 -0.111 0.000 2.534 63 A HA 0.884 5.204 4.320 -0.000 0.000 0.300 63 A C 0.385 177.925 177.584 -0.074 0.000 1.223 63 A CA -0.145 51.838 52.037 -0.090 0.000 0.666 63 A CB 0.078 19.028 19.000 -0.082 0.000 1.316 63 A HN 1.945 nan 8.150 nan 0.000 0.468 64 G N -1.056 107.706 108.800 -0.064 0.000 2.636 64 G HA2 0.419 4.379 3.960 -0.000 0.000 0.246 64 G HA3 0.419 4.379 3.960 -0.000 0.000 0.246 64 G C 0.765 175.609 174.900 -0.092 0.000 1.216 64 G CA 0.720 45.782 45.100 -0.064 0.000 0.854 64 G HN 0.700 nan 8.290 nan 0.000 0.572 65 T N 1.274 115.759 114.554 -0.116 0.000 2.652 65 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 65 T C 2.602 177.222 174.700 -0.132 0.000 1.039 65 T CA 1.917 63.920 62.100 -0.161 0.000 1.153 65 T CB -0.619 68.131 68.868 -0.197 0.000 0.863 65 T HN 0.645 nan 8.240 nan 0.000 0.428 66 G N 1.371 110.118 108.800 -0.089 0.000 2.442 66 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 66 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 66 G C 1.607 176.472 174.900 -0.058 0.000 1.141 66 G CA 1.411 46.475 45.100 -0.060 0.000 0.763 66 G HN 0.421 nan 8.290 nan 0.000 0.554 67 K N 1.153 121.515 120.400 -0.064 0.000 2.031 67 K HA 0.274 4.594 4.320 -0.000 0.000 0.205 67 K C 2.687 179.241 176.600 -0.077 0.000 1.049 67 K CA 1.466 57.718 56.287 -0.059 0.000 0.939 67 K CB -0.783 31.684 32.500 -0.055 0.000 0.717 67 K HN 0.130 nan 8.250 nan 0.000 0.438 68 A N 1.177 123.937 122.820 -0.101 0.000 1.873 68 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 68 A C 2.283 179.773 177.584 -0.158 0.000 1.193 68 A CA 2.017 53.981 52.037 -0.122 0.000 0.629 68 A CB -0.948 17.968 19.000 -0.140 0.000 0.826 68 A HN 0.345 nan 8.150 nan 0.000 0.447 69 L N -1.013 120.084 121.223 -0.211 0.000 2.093 69 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 69 L C 1.656 178.507 176.870 -0.031 0.000 1.085 69 L CA 1.014 55.663 54.840 -0.319 0.000 0.755 69 L CB -0.527 41.316 42.059 -0.361 0.000 0.904 69 L HN 0.313 nan 8.230 nan 0.000 0.435 73 E N 0.757 121.096 120.200 0.232 0.000 2.118 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 73 E C 1.560 178.095 176.600 -0.108 0.000 0.992 73 E CA 1.444 57.754 56.400 -0.150 0.000 0.804 73 E CB -0.046 29.429 29.700 -0.376 0.000 0.741 73 E HN 0.337 nan 8.360 nan 0.000 0.458 74 N N -0.544 118.100 118.700 -0.092 0.000 2.398 74 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 74 N C 0.657 175.936 175.510 -0.385 0.000 1.122 74 N CA 0.952 53.943 53.050 -0.097 0.000 0.866 74 N CB 0.808 39.248 38.487 -0.079 0.000 0.970 74 N HN 0.331 nan 8.380 nan 0.000 0.462 75 G N 1.010 109.400 108.800 -0.684 0.000 2.176 75 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 75 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 75 G C 0.343 174.911 174.900 -0.552 0.000 1.024 75 G CA 0.467 44.818 45.100 -1.249 0.000 0.755 75 G HN 0.262 nan 8.290 nan 0.000 0.507 76 D N -0.917 119.307 120.400 -0.293 0.000 2.234 76 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 76 D C 1.755 177.986 176.300 -0.116 0.000 0.962 76 D CA 1.526 55.427 54.000 -0.164 0.000 0.855 76 D CB 0.274 41.007 40.800 -0.110 0.000 0.951 76 D HN 1.025 nan 8.370 nan 0.000 0.500 77 V N -2.330 117.522 119.914 -0.104 0.000 3.158 77 V HA 0.434 4.553 4.120 -0.000 0.000 0.311 77 V C 0.136 176.219 176.094 -0.018 0.000 1.181 77 V CA -0.799 61.474 62.300 -0.046 0.000 1.054 77 V CB 2.357 34.165 31.823 -0.025 0.000 1.085 77 V HN -0.314 nan 8.190 nan 0.000 0.446 78 D N 0.490 120.902 120.400 0.020 0.000 2.338 78 D HA 0.276 4.916 4.640 -0.000 0.000 0.208 78 D C 0.431 176.782 176.300 0.086 0.000 0.997 78 D CA 1.367 55.400 54.000 0.056 0.000 0.880 78 D CB 1.062 41.889 40.800 0.045 0.000 0.980 78 D HN 0.709 nan 8.370 nan 0.000 0.509 79 L N -2.062 119.206 121.223 0.076 0.000 2.838 79 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 79 L C -1.043 175.862 176.870 0.058 0.000 1.040 79 L CA -1.079 53.816 54.840 0.091 0.000 0.906 79 L CB 2.047 44.151 42.059 0.076 0.000 1.501 79 L HN -0.182 nan 8.230 nan 0.000 0.407 83 H N -0.253 118.552 119.070 -0.440 0.000 2.535 83 H HA 0.708 5.263 4.556 -0.000 0.000 0.232 83 H C -0.672 174.483 175.328 -0.288 0.000 1.405 83 H CA -0.564 55.144 56.048 -0.567 0.000 1.224 83 H CB -0.090 28.997 29.762 -1.125 0.000 1.763 83 H HN 1.002 nan 8.280 nan 0.000 0.529 84 A N 2.327 125.000 122.820 -0.245 0.000 2.984 84 A HA 0.425 4.745 4.320 -0.000 0.000 0.320 84 A C -2.316 175.222 177.584 -0.076 0.000 1.142 84 A CA -1.303 50.642 52.037 -0.153 0.000 0.772 84 A CB 1.121 20.003 19.000 -0.198 0.000 1.195 84 A HN 0.137 nan 8.150 nan 0.000 0.459 85 P HA -0.215 nan 4.420 nan 0.000 0.216 85 P C 1.421 178.735 177.300 0.023 0.000 1.150 85 P CA 1.523 64.632 63.100 0.016 0.000 0.843 85 P CB 0.281 32.018 31.700 0.061 0.000 0.787 86 K N -0.710 119.702 120.400 0.019 0.000 2.031 86 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 86 K C 2.221 178.836 176.600 0.025 0.000 1.049 86 K CA 1.392 57.694 56.287 0.025 0.000 0.939 86 K CB -0.698 31.816 32.500 0.022 0.000 0.717 86 K HN 0.009 nan 8.250 nan 0.000 0.438 87 A N 1.828 124.652 122.820 0.006 0.000 1.902 87 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 87 A C 1.880 179.494 177.584 0.050 0.000 1.181 87 A CA 1.652 53.697 52.037 0.014 0.000 0.623 87 A CB -0.439 18.540 19.000 -0.035 0.000 0.818 87 A HN 0.320 nan 8.150 nan 0.000 0.443 88 E N -0.613 119.598 120.200 0.019 0.000 2.150 88 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 88 E C 2.081 178.765 176.600 0.140 0.000 0.985 88 E CA 0.670 57.112 56.400 0.069 0.000 0.814 88 E CB -0.337 29.368 29.700 0.009 0.000 0.752 88 E HN 0.611 nan 8.360 nan 0.000 0.466 89 G N 0.640 109.491 108.800 0.084 0.000 2.421 89 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 89 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 89 G C 1.651 176.588 174.900 0.061 0.000 1.171 89 G CA 1.276 46.417 45.100 0.068 0.000 0.775 89 G HN 0.182 nan 8.290 nan 0.000 0.543 90 T N 0.804 115.399 114.554 0.069 0.000 2.746 90 T HA -0.115 4.234 4.350 -0.000 0.000 0.267 90 T C 1.935 176.662 174.700 0.044 0.000 1.039 90 T CA 1.077 63.203 62.100 0.042 0.000 1.142 90 T CB -0.319 68.587 68.868 0.063 0.000 0.866 90 T HN 0.203 nan 8.240 nan 0.000 0.444 91 F N 1.842 121.786 119.950 -0.011 0.000 2.091 91 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 91 F C 2.227 178.005 175.800 -0.036 0.000 1.103 91 F CA 1.084 59.108 58.000 0.039 0.000 1.228 91 F CB -0.562 38.493 39.000 0.090 0.000 0.984 91 F HN -0.068 nan 8.300 nan 0.000 0.477 92 V N 0.033 119.978 119.914 0.053 0.000 2.453 92 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 92 V C 2.256 178.271 176.094 -0.132 0.000 1.048 92 V CA 1.840 64.109 62.300 -0.051 0.000 1.049 92 V CB -0.631 31.224 31.823 0.053 0.000 0.672 92 V HN 0.370 nan 8.190 nan 0.000 0.457 93 E N 1.295 121.430 120.200 -0.109 0.000 2.077 93 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 93 E C 1.993 178.462 176.600 -0.219 0.000 0.989 93 E CA 1.600 57.926 56.400 -0.123 0.000 0.800 93 E CB -0.288 29.364 29.700 -0.079 0.000 0.746 93 E HN 0.517 nan 8.360 nan 0.000 0.452 94 K N -0.847 119.325 120.400 -0.380 0.000 2.525 94 K HA 0.108 4.428 4.320 -0.000 0.000 0.192 94 K C 0.949 177.176 176.600 -0.621 0.000 1.029 94 K CA 0.535 56.469 56.287 -0.589 0.000 1.029 94 K CB 0.161 32.054 32.500 -1.011 0.000 0.814 94 K HN 0.369 nan 8.250 nan 0.000 0.503 95 G N 0.923 109.459 108.800 -0.440 0.000 2.159 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.256 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.256 95 G C 0.507 175.291 174.900 -0.192 0.000 0.977 95 G CA 0.145 45.092 45.100 -0.256 0.000 0.652 95 G HN 0.215 nan 8.290 nan 0.000 0.531 96 Y N 0.479 120.527 120.300 -0.420 0.000 2.242 96 Y HA 0.293 4.843 4.550 -0.000 0.000 0.291 96 Y C 2.152 177.653 175.900 -0.664 0.000 1.137 96 Y CA 0.722 58.459 58.100 -0.605 0.000 1.181 96 Y CB -0.656 37.200 38.460 -1.007 0.000 0.989 96 Y HN 0.493 nan 8.280 nan 0.000 0.527 97 G N -0.794 107.636 108.800 -0.618 0.000 2.498 97 G HA2 0.597 4.557 3.960 -0.000 0.000 0.312 97 G HA3 0.597 4.557 3.960 -0.000 0.000 0.312 97 G C -1.231 173.675 174.900 0.010 0.000 1.230 97 G CA -0.223 44.808 45.100 -0.116 0.000 0.968 97 G HN 0.069 nan 8.290 nan 0.000 0.481 98 V N -1.558 118.423 119.914 0.112 0.000 3.160 98 V HA 0.688 4.808 4.120 -0.000 0.000 0.310 98 V C 0.710 176.881 176.094 0.128 0.000 1.181 98 V CA -1.266 61.095 62.300 0.101 0.000 1.047 98 V CB 1.280 33.164 31.823 0.102 0.000 1.068 98 V HN 1.072 nan 8.190 nan 0.000 0.441 99 L N 0.222 121.507 121.223 0.104 0.000 3.854 99 L HA -0.087 4.253 4.340 -0.000 0.000 0.460 99 L C -1.925 174.988 176.870 0.072 0.000 1.228 99 L CA 0.013 54.905 54.840 0.087 0.000 0.760 99 L CB -1.650 40.468 42.059 0.098 0.000 1.597 99 L HN 0.677 nan 8.230 nan 0.000 0.852 100 P HA 0.263 nan 4.420 nan 0.000 0.271 100 P C -0.324 176.998 177.300 0.037 0.000 1.216 100 P CA 0.240 63.380 63.100 0.066 0.000 0.776 100 P CB 0.875 32.623 31.700 0.081 0.000 0.881 101 R N 1.657 122.165 120.500 0.012 0.000 2.621 101 R HA 0.331 4.671 4.340 -0.000 0.000 0.284 101 R C -0.279 176.001 176.300 -0.032 0.000 0.998 101 R CA -0.930 55.166 56.100 -0.007 0.000 0.895 101 R CB 2.043 32.328 30.300 -0.024 0.000 1.195 101 R HN 0.299 nan 8.270 nan 0.000 0.450 102 K N 3.464 123.843 120.400 -0.034 0.000 2.349 102 K HA 0.226 4.546 4.320 -0.000 0.000 0.288 102 K C 0.151 176.680 176.600 -0.117 0.000 1.058 102 K CA -0.077 56.145 56.287 -0.107 0.000 0.953 102 K CB 0.840 33.272 32.500 -0.112 0.000 0.997 102 K HN 0.460 nan 8.250 nan 0.000 0.477 106 N N 2.901 121.499 118.700 -0.171 0.000 2.420 106 N HA 0.164 4.904 4.740 -0.000 0.000 0.262 106 N C -0.965 174.385 175.510 -0.266 0.000 1.144 106 N CA 0.268 53.209 53.050 -0.182 0.000 0.952 106 N CB 0.911 39.464 38.487 0.109 0.000 1.081 106 N HN 0.581 nan 8.380 nan 0.000 0.480 107 D N 2.862 123.051 120.400 -0.351 0.000 2.421 107 D HA 0.293 4.933 4.640 -0.000 0.000 0.254 107 D C -1.324 174.851 176.300 -0.208 0.000 1.238 107 D CA -0.349 53.644 54.000 -0.011 0.000 0.919 107 D CB 0.003 40.922 40.800 0.197 0.000 1.152 107 D HN 0.132 nan 8.370 nan 0.000 0.552 108 F N 2.143 122.221 119.950 0.213 0.000 2.492 108 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 108 F C 0.406 176.306 175.800 0.166 0.000 1.079 108 F CA -0.900 57.213 58.000 0.187 0.000 0.967 108 F CB 1.926 41.058 39.000 0.220 0.000 1.169 108 F HN 0.116 nan 8.300 nan 0.000 0.472 109 V N 0.905 121.004 119.914 0.309 0.000 3.040 109 V HA 0.644 4.763 4.120 -0.000 0.000 0.312 109 V C -1.044 175.154 176.094 0.174 0.000 1.115 109 V CA -0.968 61.431 62.300 0.165 0.000 0.998 109 V CB 2.223 34.034 31.823 -0.020 0.000 1.042 109 V HN 0.489 nan 8.190 nan 0.000 0.433 110 I N 4.324 125.000 120.570 0.178 0.000 2.312 110 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 110 I C 0.260 176.404 176.117 0.045 0.000 1.008 110 I CA -0.379 61.038 61.300 0.195 0.000 1.226 110 I CB 1.158 39.347 38.000 0.316 0.000 1.371 110 I HN 0.821 nan 8.210 nan 0.000 0.468 111 V N 3.697 123.583 119.914 -0.047 0.000 2.881 111 V HA 1.132 5.252 4.120 -0.000 0.000 0.316 111 V C 0.014 176.051 176.094 -0.094 0.000 1.070 111 V CA -0.247 61.930 62.300 -0.205 0.000 0.976 111 V CB 1.715 33.256 31.823 -0.470 0.000 1.038 111 V HN 0.905 nan 8.190 nan 0.000 0.446 112 G N 1.798 110.485 108.800 -0.188 0.000 2.489 112 G HA2 0.625 4.585 3.960 -0.000 0.000 0.305 112 G HA3 0.625 4.585 3.960 -0.000 0.000 0.305 112 G C -3.558 171.156 174.900 -0.310 0.000 1.311 112 G CA -1.007 43.842 45.100 -0.419 0.000 0.813 112 G HN 0.661 nan 8.290 nan 0.000 0.480 113 P HA 0.213 nan 4.420 nan 0.000 0.271 113 P C 0.650 177.889 177.300 -0.103 0.000 1.218 113 P CA -0.217 62.771 63.100 -0.186 0.000 0.780 113 P CB 1.327 32.917 31.700 -0.185 0.000 0.901 114 K N 2.854 123.234 120.400 -0.034 0.000 2.113 114 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 114 K C 1.575 178.179 176.600 0.007 0.000 1.047 114 K CA 1.849 58.137 56.287 0.002 0.000 0.928 114 K CB -0.486 32.026 32.500 0.021 0.000 0.716 114 K HN 0.490 nan 8.250 nan 0.000 0.446 115 A N 1.010 123.829 122.820 -0.001 0.000 2.168 115 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 115 A C 0.284 177.891 177.584 0.038 0.000 1.152 115 A CA 1.000 53.047 52.037 0.017 0.000 0.716 115 A CB -0.227 18.780 19.000 0.013 0.000 0.794 115 A HN 0.625 nan 8.150 nan 0.000 0.465 116 D N -1.249 119.171 120.400 0.034 0.000 2.803 116 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 116 D C -1.241 175.168 176.300 0.182 0.000 1.182 116 D CA 0.943 55.027 54.000 0.140 0.000 0.726 116 D CB -0.324 40.563 40.800 0.146 0.000 0.987 116 D HN 0.364 nan 8.370 nan 0.000 0.412 117 P HA -0.081 nan 4.420 nan 0.000 0.222 117 P C 1.070 178.462 177.300 0.153 0.000 1.147 117 P CA 1.406 64.592 63.100 0.143 0.000 0.790 117 P CB 0.085 31.861 31.700 0.126 0.000 0.780 118 A N -0.310 122.646 122.820 0.227 0.000 2.251 118 A HA 0.065 4.384 4.320 -0.000 0.000 0.209 118 A C 0.621 178.213 177.584 0.014 0.000 1.187 118 A CA 0.162 52.233 52.037 0.057 0.000 0.823 118 A CB -0.626 18.297 19.000 -0.127 0.000 0.846 118 A HN -0.057 nan 8.150 nan 0.000 0.486 119 K N -0.729 119.715 120.400 0.074 0.000 3.257 119 K HA -0.213 4.107 4.320 -0.000 0.000 0.270 119 K C 0.480 177.084 176.600 0.008 0.000 0.984 119 K CA 1.136 57.451 56.287 0.047 0.000 0.739 119 K CB -2.589 29.926 32.500 0.025 0.000 1.351 119 K HN 0.941 nan 8.250 nan 0.000 0.463 120 I N -3.242 117.332 120.570 0.007 0.000 3.603 120 I HA 0.044 4.214 4.170 -0.000 0.000 0.297 120 I C 2.041 178.182 176.117 0.040 0.000 1.269 120 I CA 0.169 61.436 61.300 -0.055 0.000 1.361 120 I CB 0.042 37.941 38.000 -0.167 0.000 1.063 120 I HN 0.130 nan 8.210 nan 0.000 0.448 121 K N 1.379 121.842 120.400 0.105 0.000 2.173 121 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 121 K C 0.363 177.059 176.600 0.159 0.000 1.046 121 K CA 2.032 58.407 56.287 0.146 0.000 0.929 121 K CB -0.025 32.540 32.500 0.109 0.000 0.720 121 K HN 0.458 nan 8.250 nan 0.000 0.453 122 D N 0.765 121.232 120.400 0.112 0.000 2.593 122 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 122 D C -0.721 175.641 176.300 0.103 0.000 1.257 122 D CA -0.098 53.966 54.000 0.106 0.000 0.828 122 D CB 0.304 41.142 40.800 0.062 0.000 1.049 122 D HN 0.127 nan 8.370 nan 0.000 0.490 123 D N 0.528 120.989 120.400 0.101 0.000 2.358 123 D HA 0.098 4.737 4.640 -0.000 0.000 0.244 123 D C 1.472 177.865 176.300 0.155 0.000 1.163 123 D CA -0.034 53.980 54.000 0.022 0.000 0.945 123 D CB 1.522 42.221 40.800 -0.168 0.000 1.152 123 D HN -0.018 nan 8.370 nan 0.000 0.451 124 E N -0.499 119.746 120.200 0.075 0.000 2.075 124 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 124 E C 0.422 177.134 176.600 0.188 0.000 0.969 124 E CA 0.369 56.845 56.400 0.126 0.000 0.815 124 E CB 0.244 29.971 29.700 0.046 0.000 0.776 124 E HN 0.426 nan 8.360 nan 0.000 0.457 125 S N -0.626 115.094 115.700 0.032 0.000 2.638 125 S HA 0.255 4.724 4.470 -0.000 0.000 0.302 125 S C 0.672 175.096 174.600 -0.294 0.000 1.096 125 S CA -0.847 57.355 58.200 0.004 0.000 0.953 125 S CB 1.943 65.100 63.200 -0.072 0.000 1.107 125 S HN -0.029 nan 8.310 nan 0.000 0.503 126 V N 1.527 121.272 119.914 -0.282 0.000 2.667 126 V HA 0.021 4.141 4.120 -0.000 0.000 0.252 126 V C 1.775 177.522 176.094 -0.578 0.000 1.065 126 V CA 1.363 63.331 62.300 -0.554 0.000 1.083 126 V CB -1.061 30.461 31.823 -0.502 0.000 0.692 126 V HN 0.836 nan 8.190 nan 0.000 0.468 127 L N -0.416 120.517 121.223 -0.484 0.000 2.093 127 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 127 L C 2.393 179.121 176.870 -0.238 0.000 1.085 127 L CA 1.705 56.316 54.840 -0.383 0.000 0.755 127 L CB -0.876 41.023 42.059 -0.267 0.000 0.904 127 L HN 0.301 nan 8.230 nan 0.000 0.435 128 D N 0.079 120.341 120.400 -0.230 0.000 2.123 128 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 128 D C 2.347 178.512 176.300 -0.225 0.000 0.992 128 D CA 1.095 54.980 54.000 -0.191 0.000 0.833 128 D CB -0.229 40.467 40.800 -0.174 0.000 0.954 128 D HN 0.088 nan 8.370 nan 0.000 0.455 129 V N 0.783 120.493 119.914 -0.341 0.000 2.295 129 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 129 V C 2.242 178.223 176.094 -0.188 0.000 1.049 129 V CA 1.343 63.440 62.300 -0.337 0.000 1.024 129 V CB -0.572 30.935 31.823 -0.527 0.000 0.648 129 V HN 0.038 nan 8.190 nan 0.000 0.447 130 F N 0.725 120.403 119.950 -0.453 0.000 2.095 130 F HA -0.153 4.373 4.527 -0.000 0.000 0.298 130 F C 2.369 178.043 175.800 -0.209 0.000 1.104 130 F CA 1.569 59.261 58.000 -0.512 0.000 1.232 130 F CB -0.758 37.704 39.000 -0.897 0.000 0.987 130 F HN 0.086 nan 8.300 nan 0.000 0.475 131 K N -0.153 120.257 120.400 0.016 0.000 2.063 131 K HA -0.237 4.082 4.320 -0.000 0.000 0.208 131 K C 2.044 178.587 176.600 -0.095 0.000 1.048 131 K CA 1.799 58.088 56.287 0.003 0.000 0.928 131 K CB -0.329 32.156 32.500 -0.026 0.000 0.713 131 K HN 0.244 nan 8.250 nan 0.000 0.442 132 E N 1.004 121.121 120.200 -0.138 0.000 2.077 132 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 132 E C 1.921 178.386 176.600 -0.226 0.000 0.989 132 E CA 0.979 57.280 56.400 -0.166 0.000 0.800 132 E CB 0.020 29.616 29.700 -0.172 0.000 0.746 132 E HN 0.211 nan 8.360 nan 0.000 0.452 133 I N 0.625 121.024 120.570 -0.286 0.000 2.163 133 I HA -0.301 3.868 4.170 -0.000 0.000 0.243 133 I C 2.469 178.278 176.117 -0.513 0.000 1.085 133 I CA 1.106 62.202 61.300 -0.341 0.000 1.347 133 I CB -0.343 37.466 38.000 -0.318 0.000 1.044 133 I HN 0.219 nan 8.210 nan 0.000 0.408 134 A N 0.890 123.322 122.820 -0.646 0.000 1.873 134 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 134 A C 2.004 179.209 177.584 -0.633 0.000 1.186 134 A CA 1.766 53.067 52.037 -1.227 0.000 0.616 134 A CB -0.618 17.948 19.000 -0.724 0.000 0.823 134 A HN 0.416 nan 8.150 nan 0.000 0.442 135 N N 0.040 118.546 118.700 -0.322 0.000 2.396 135 N HA -0.064 4.676 4.740 -0.000 0.000 0.180 135 N C 1.131 176.556 175.510 -0.141 0.000 1.028 135 N CA 0.958 53.899 53.050 -0.181 0.000 0.893 135 N CB -0.147 38.270 38.487 -0.116 0.000 0.967 135 N HN 0.537 nan 8.380 nan 0.000 0.440 136 K N 0.561 120.866 120.400 -0.158 0.000 2.404 136 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 136 K C 0.037 176.607 176.600 -0.050 0.000 1.023 136 K CA -0.192 56.045 56.287 -0.083 0.000 1.094 136 K CB 0.036 32.499 32.500 -0.062 0.000 0.841 136 K HN -0.016 nan 8.250 nan 0.000 0.523 137 N N 1.268 119.901 118.700 -0.112 0.000 2.716 137 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 137 N C -0.621 174.976 175.510 0.144 0.000 1.033 137 N CA 0.635 53.709 53.050 0.040 0.000 0.727 137 N CB -0.943 37.608 38.487 0.107 0.000 0.950 137 N HN 0.358 nan 8.380 nan 0.000 0.541 138 A N -0.442 122.444 122.820 0.111 0.000 2.386 138 A HA 0.455 4.774 4.320 -0.000 0.000 0.246 138 A C 0.681 178.498 177.584 0.388 0.000 1.089 138 A CA 0.434 52.614 52.037 0.238 0.000 0.790 138 A CB 0.278 19.425 19.000 0.245 0.000 1.042 138 A HN 0.396 nan 8.150 nan 0.000 0.497 139 T N 1.201 115.969 114.554 0.357 0.000 2.851 139 T HA 0.418 4.768 4.350 -0.000 0.000 0.298 139 T C -0.846 174.116 174.700 0.438 0.000 0.977 139 T CA 0.851 63.145 62.100 0.323 0.000 1.126 139 T CB -0.355 68.610 68.868 0.162 0.000 0.916 139 T HN 0.410 nan 8.240 nan 0.000 0.529 140 F N 4.824 124.922 119.950 0.247 0.000 2.562 140 F HA 0.509 5.035 4.527 -0.000 0.000 0.319 140 F C -1.268 174.510 175.800 -0.036 0.000 1.154 140 F CA -1.309 56.822 58.000 0.217 0.000 0.931 140 F CB 0.955 40.230 39.000 0.458 0.000 1.198 140 F HN 0.273 nan 8.300 nan 0.000 0.444 141 I N 4.737 125.012 120.570 -0.491 0.000 2.321 141 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 141 I C 0.104 175.995 176.117 -0.377 0.000 0.998 141 I CA -0.355 60.727 61.300 -0.363 0.000 1.227 141 I CB 0.852 38.692 38.000 -0.267 0.000 1.368 141 I HN 0.530 nan 8.210 nan 0.000 0.466 142 S N 5.976 121.541 115.700 -0.225 0.000 2.525 142 S HA 0.414 4.884 4.470 -0.000 0.000 0.290 142 S C 1.248 175.768 174.600 -0.132 0.000 1.152 142 S CA -0.582 57.605 58.200 -0.022 0.000 1.072 142 S CB 1.370 64.632 63.200 0.104 0.000 1.027 142 S HN 0.609 nan 8.310 nan 0.000 0.500 143 R N 2.783 123.221 120.500 -0.104 0.000 2.096 143 R HA 0.017 4.357 4.340 -0.000 0.000 0.235 143 R C 1.636 177.747 176.300 -0.316 0.000 1.127 143 R CA 0.890 56.892 56.100 -0.163 0.000 0.968 143 R CB -0.761 29.491 30.300 -0.081 0.000 0.861 143 R HN 1.038 nan 8.270 nan 0.000 0.440 144 G N 2.362 110.742 108.800 -0.701 0.000 2.321 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.287 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.287 144 G C 0.016 174.681 174.900 -0.392 0.000 1.018 144 G CA 0.922 45.574 45.100 -0.746 0.000 0.855 144 G HN 0.620 nan 8.290 nan 0.000 0.507 145 D N -0.971 119.241 120.400 -0.313 0.000 2.540 145 D HA 0.203 4.843 4.640 -0.000 0.000 0.229 145 D C 0.644 177.034 176.300 0.150 0.000 1.250 145 D CA 0.282 54.270 54.000 -0.019 0.000 0.817 145 D CB -0.051 40.730 40.800 -0.031 0.000 1.060 145 D HN 0.212 nan 8.370 nan 0.000 0.508 146 D N 0.362 121.031 120.400 0.447 0.000 3.059 146 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 146 D C 0.009 176.420 176.300 0.184 0.000 1.169 146 D CA 1.207 55.403 54.000 0.327 0.000 0.902 146 D CB -1.853 39.058 40.800 0.186 0.000 1.116 146 D HN 0.538 nan 8.370 nan 0.000 0.417 147 S N -1.088 114.705 115.700 0.155 0.000 2.596 147 S HA 0.428 4.898 4.470 -0.000 0.000 0.260 147 S C 1.906 176.457 174.600 -0.081 0.000 1.336 147 S CA -0.004 58.195 58.200 -0.001 0.000 0.993 147 S CB 1.522 64.705 63.200 -0.029 0.000 0.923 147 S HN 0.181 nan 8.310 nan 0.000 0.567 148 G N 0.418 108.947 108.800 -0.450 0.000 2.440 148 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 148 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 148 G C 1.276 176.103 174.900 -0.120 0.000 1.154 148 G CA 1.272 46.141 45.100 -0.385 0.000 0.767 148 G HN 0.738 nan 8.290 nan 0.000 0.552 149 T N -0.023 114.490 114.554 -0.070 0.000 2.684 149 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 149 T C 2.094 176.821 174.700 0.045 0.000 1.036 149 T CA 1.648 63.766 62.100 0.031 0.000 1.148 149 T CB -0.357 68.609 68.868 0.163 0.000 0.863 149 T HN 0.467 nan 8.240 nan 0.000 0.436 150 H N 2.015 121.079 119.070 -0.010 0.000 2.321 150 H HA -0.002 4.554 4.556 -0.000 0.000 0.300 150 H C 2.158 177.508 175.328 0.036 0.000 1.087 150 H CA 1.461 57.539 56.048 0.049 0.000 1.319 150 H CB -0.118 29.678 29.762 0.058 0.000 1.379 150 H HN 0.079 nan 8.280 nan 0.000 0.501 151 K N 0.745 121.074 120.400 -0.117 0.000 2.063 151 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 151 K C 2.286 178.770 176.600 -0.194 0.000 1.048 151 K CA 1.428 57.611 56.287 -0.173 0.000 0.928 151 K CB -0.316 32.157 32.500 -0.045 0.000 0.713 151 K HN 0.377 nan 8.250 nan 0.000 0.442 152 K N 1.575 121.830 120.400 -0.242 0.000 2.097 152 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 152 K C 1.274 177.516 176.600 -0.597 0.000 1.049 152 K CA 0.778 56.769 56.287 -0.493 0.000 0.933 152 K CB 0.082 32.193 32.500 -0.648 0.000 0.717 152 K HN 0.182 nan 8.250 nan 0.000 0.442 156 F N 1.005 120.801 119.950 -0.256 0.000 2.146 156 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 156 F C 2.365 177.952 175.800 -0.354 0.000 1.096 156 F CA 0.432 58.120 58.000 -0.519 0.000 1.275 156 F CB -0.938 37.345 39.000 -1.194 0.000 1.008 156 F HN 0.305 nan 8.300 nan 0.000 0.480 157 W N 0.217 121.596 121.300 0.131 0.000 2.335 157 W HA -0.183 4.477 4.660 -0.000 0.000 0.311 157 W C 2.650 179.194 176.519 0.042 0.000 1.213 157 W CA 1.397 58.820 57.345 0.129 0.000 1.274 157 W CB -0.796 28.728 29.460 0.107 0.000 1.148 157 W HN -0.045 nan 8.180 nan 0.000 0.498 158 A N 0.131 123.092 122.820 0.235 0.000 1.908 158 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 158 A C 1.829 179.468 177.584 0.093 0.000 1.181 158 A CA 1.954 54.067 52.037 0.127 0.000 0.627 158 A CB -0.926 18.118 19.000 0.073 0.000 0.818 158 A HN 0.452 nan 8.150 nan 0.000 0.445 159 Q N -0.752 119.093 119.800 0.075 0.000 2.170 159 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 159 Q C 2.147 178.167 176.000 0.033 0.000 0.976 159 Q CA 1.819 57.649 55.803 0.045 0.000 0.858 159 Q CB -0.381 28.381 28.738 0.040 0.000 0.907 159 Q HN 0.897 nan 8.270 nan 0.000 0.433 160 T N -2.601 111.987 114.554 0.056 0.000 3.085 160 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 160 T C 0.624 175.375 174.700 0.085 0.000 1.127 160 T CA 0.542 62.680 62.100 0.063 0.000 1.103 160 T CB 0.104 69.046 68.868 0.122 0.000 0.921 160 T HN 0.106 nan 8.240 nan 0.000 0.510 161 K N -0.743 119.714 120.400 0.094 0.000 3.407 161 K HA -0.110 4.210 4.320 -0.000 0.000 0.312 161 K C -0.396 176.250 176.600 0.077 0.000 1.302 161 K CA 0.665 56.994 56.287 0.070 0.000 0.931 161 K CB -2.420 30.104 32.500 0.039 0.000 1.257 161 K HN 0.564 nan 8.250 nan 0.000 0.454 162 I N 1.035 121.688 120.570 0.138 0.000 2.440 162 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 162 I C 0.584 176.724 176.117 0.039 0.000 0.995 162 I CA -0.357 61.004 61.300 0.102 0.000 1.306 162 I CB 1.382 39.489 38.000 0.178 0.000 1.407 162 I HN 0.064 nan 8.210 nan 0.000 0.501 163 E N 7.220 127.373 120.200 -0.078 0.000 2.227 163 E HA 0.336 4.685 4.350 -0.000 0.000 0.282 163 E C -2.283 174.062 176.600 -0.425 0.000 1.015 163 E CA -1.941 54.343 56.400 -0.193 0.000 0.823 163 E CB 1.006 30.624 29.700 -0.138 0.000 1.081 163 E HN 0.228 nan 8.360 nan 0.000 0.396 164 P HA 0.141 nan 4.420 nan 0.000 0.249 164 P C -0.831 175.829 177.300 -1.068 0.000 1.737 164 P CA 0.114 62.344 63.100 -1.449 0.000 1.128 164 P CB 0.185 30.491 31.700 -2.324 0.000 1.942 165 N N 0.889 119.246 118.700 -0.570 0.000 2.159 165 N HA 0.088 4.828 4.740 -0.000 0.000 0.217 165 N C 0.320 175.699 175.510 -0.219 0.000 1.223 165 N CA -0.190 52.659 53.050 -0.336 0.000 0.896 165 N CB 0.140 38.520 38.487 -0.177 0.000 1.064 165 N HN 0.290 nan 8.380 nan 0.000 0.518 166 F N -0.295 119.538 119.950 -0.194 0.000 2.545 166 F HA 0.311 4.838 4.527 -0.000 0.000 0.348 166 F C 1.821 177.623 175.800 0.003 0.000 1.163 166 F CA -0.520 57.429 58.000 -0.084 0.000 1.331 166 F CB 0.132 39.080 39.000 -0.086 0.000 1.138 166 F HN -0.157 nan 8.300 nan 0.000 0.602 167 G N 1.325 110.215 108.800 0.148 0.000 2.513 167 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 167 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 167 G C 1.588 176.541 174.900 0.087 0.000 1.160 167 G CA 0.721 45.872 45.100 0.085 0.000 0.767 167 G HN 1.103 nan 8.290 nan 0.000 0.571 168 G N -0.889 108.067 108.800 0.260 0.000 2.535 168 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 168 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 168 G C 0.509 175.480 174.900 0.119 0.000 1.122 168 G CA 0.135 45.398 45.100 0.271 0.000 0.769 168 G HN 0.429 nan 8.290 nan 0.000 0.549 169 Y N 1.677 121.711 120.300 -0.442 0.000 2.436 169 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 169 Y C 0.408 176.166 175.900 -0.237 0.000 1.049 169 Y CA -0.727 57.028 58.100 -0.574 0.000 1.294 169 Y CB 0.380 38.031 38.460 -1.349 0.000 1.179 169 Y HN -0.058 nan 8.280 nan 0.000 0.520 170 R N 4.188 124.365 120.500 -0.537 0.000 2.451 170 R HA 0.288 4.628 4.340 -0.000 0.000 0.307 170 R C -1.008 175.012 176.300 -0.467 0.000 0.965 170 R CA -0.725 55.153 56.100 -0.371 0.000 0.865 170 R CB 1.775 31.962 30.300 -0.188 0.000 1.174 170 R HN 0.536 nan 8.270 nan 0.000 0.455 171 S N 2.622 118.120 115.700 -0.336 0.000 2.466 171 S HA 0.113 4.583 4.470 -0.000 0.000 0.313 171 S C 1.187 175.697 174.600 -0.151 0.000 1.078 171 S CA -0.746 57.313 58.200 -0.236 0.000 1.115 171 S CB 0.634 63.784 63.200 -0.084 0.000 1.006 171 S HN 0.520 nan 8.310 nan 0.000 0.487 172 V N 2.714 122.536 119.914 -0.153 0.000 3.129 172 V HA 0.371 4.491 4.120 -0.000 0.000 0.259 172 V C 1.382 177.425 176.094 -0.086 0.000 1.116 172 V CA 0.571 62.806 62.300 -0.108 0.000 1.127 172 V CB -1.382 30.381 31.823 -0.101 0.000 0.742 172 V HN 1.167 nan 8.190 nan 0.000 0.474 173 G N 0.387 109.124 108.800 -0.104 0.000 2.298 173 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.287 173 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.287 173 G C -0.168 174.696 174.900 -0.060 0.000 1.075 173 G CA 0.564 45.616 45.100 -0.080 0.000 0.960 173 G HN 0.696 nan 8.290 nan 0.000 0.502 174 Q N -1.287 118.471 119.800 -0.070 0.000 2.615 174 Q HA 0.705 5.045 4.340 -0.000 0.000 0.298 174 Q C 0.753 176.725 176.000 -0.048 0.000 1.023 174 Q CA -0.192 55.582 55.803 -0.048 0.000 0.768 174 Q CB 1.153 29.862 28.738 -0.048 0.000 1.500 174 Q HN 0.694 nan 8.270 nan 0.000 0.441 178 P HA 0.021 nan 4.420 nan 0.000 0.216 178 P C 1.926 179.185 177.300 -0.070 0.000 1.150 178 P CA 2.143 65.218 63.100 -0.041 0.000 0.837 178 P CB -0.113 31.573 31.700 -0.023 0.000 0.786 179 T N -0.217 114.278 114.554 -0.099 0.000 2.684 179 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 179 T C 1.744 176.383 174.700 -0.101 0.000 1.036 179 T CA 1.160 63.198 62.100 -0.103 0.000 1.148 179 T CB -0.990 67.816 68.868 -0.102 0.000 0.863 179 T HN 0.055 nan 8.240 nan 0.000 0.436 180 L N 0.743 121.895 121.223 -0.119 0.000 2.012 180 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 180 L C 1.496 178.359 176.870 -0.011 0.000 1.073 180 L CA 0.696 55.498 54.840 -0.064 0.000 0.748 180 L CB -0.768 41.232 42.059 -0.099 0.000 0.891 180 L HN 0.255 nan 8.230 nan 0.000 0.431 184 S N 0.401 116.096 115.700 -0.009 0.000 2.368 184 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 184 S C 1.139 175.739 174.600 -0.001 0.000 1.029 184 S CA 1.650 59.856 58.200 0.010 0.000 0.988 184 S CB -0.299 62.929 63.200 0.047 0.000 0.838 184 S HN 0.636 nan 8.310 nan 0.000 0.462 188 G N -0.455 108.277 108.800 -0.113 0.000 2.788 188 G HA2 0.710 4.670 3.960 -0.000 0.000 0.293 188 G HA3 0.710 4.670 3.960 -0.000 0.000 0.293 188 G C -1.132 173.635 174.900 -0.221 0.000 1.305 188 G CA -0.380 44.659 45.100 -0.102 0.000 1.005 188 G HN 0.052 nan 8.290 nan 0.000 0.496 189 Y N -0.957 119.316 120.300 -0.046 0.000 2.335 189 Y HA 0.651 5.201 4.550 -0.000 0.000 0.323 189 Y C 1.018 176.647 175.900 -0.450 0.000 1.224 189 Y CA -0.027 58.009 58.100 -0.108 0.000 1.241 189 Y CB 2.326 40.834 38.460 0.081 0.000 1.235 189 Y HN 0.625 nan 8.280 nan 0.000 0.492 193 D N 2.541 123.066 120.400 0.209 0.000 2.399 193 D HA 0.135 4.775 4.640 -0.000 0.000 0.241 193 D C 1.056 177.383 176.300 0.045 0.000 1.133 193 D CA -0.523 53.413 54.000 -0.106 0.000 0.890 193 D CB 0.652 41.325 40.800 -0.212 0.000 1.201 193 D HN 0.628 nan 8.370 nan 0.000 0.432 194 R N 1.596 122.111 120.500 0.024 0.000 2.096 194 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 194 R C 2.247 178.660 176.300 0.189 0.000 1.127 194 R CA 1.620 57.819 56.100 0.165 0.000 0.968 194 R CB -0.688 29.695 30.300 0.138 0.000 0.861 194 R HN 0.733 nan 8.270 nan 0.000 0.440 195 G N -0.583 108.267 108.800 0.085 0.000 2.446 195 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 195 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 195 G C 1.288 176.247 174.900 0.099 0.000 1.168 195 G CA 1.381 46.524 45.100 0.071 0.000 0.771 195 G HN 0.355 nan 8.290 nan 0.000 0.551 196 T N -0.063 114.555 114.554 0.106 0.000 2.821 196 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 196 T C 1.804 176.608 174.700 0.174 0.000 1.046 196 T CA 1.002 63.168 62.100 0.109 0.000 1.139 196 T CB -0.294 68.573 68.868 -0.002 0.000 0.871 196 T HN 0.565 nan 8.240 nan 0.000 0.454 197 W N 2.137 123.459 121.300 0.036 0.000 2.318 197 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 197 W C 1.491 178.066 176.519 0.094 0.000 1.221 197 W CA 0.980 58.360 57.345 0.059 0.000 1.266 197 W CB -0.533 28.956 29.460 0.048 0.000 1.150 197 W HN 0.241 nan 8.180 nan 0.000 0.496 198 L N 1.178 122.294 121.223 -0.178 0.000 2.093 198 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 198 L C 2.935 179.664 176.870 -0.235 0.000 1.085 198 L CA 1.449 56.103 54.840 -0.309 0.000 0.755 198 L CB -1.291 40.729 42.059 -0.065 0.000 0.904 198 L HN -0.017 nan 8.230 nan 0.000 0.435 199 A N -1.101 121.679 122.820 -0.066 0.000 2.015 199 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 199 A C 1.833 179.351 177.584 -0.110 0.000 1.163 199 A CA 1.382 53.392 52.037 -0.044 0.000 0.646 199 A CB -0.500 18.538 19.000 0.064 0.000 0.806 199 A HN 0.412 nan 8.150 nan 0.000 0.448 200 Y N 0.110 120.272 120.300 -0.230 0.000 2.458 200 Y HA 0.003 4.553 4.550 -0.000 0.000 0.254 200 Y C 2.574 178.273 175.900 -0.336 0.000 1.120 200 Y CA 0.540 58.516 58.100 -0.208 0.000 1.282 200 Y CB -0.101 38.298 38.460 -0.101 0.000 1.109 200 Y HN 0.622 nan 8.280 nan 0.000 0.526 201 Q N 0.877 120.370 119.800 -0.510 0.000 2.181 201 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 201 Q C 1.565 177.369 176.000 -0.326 0.000 0.980 201 Q CA 1.777 57.122 55.803 -0.763 0.000 0.862 201 Q CB -0.798 27.192 28.738 -1.247 0.000 0.905 201 Q HN 0.541 nan 8.270 nan 0.000 0.429 202 N N 2.439 120.992 118.700 -0.244 0.000 2.364 202 N HA -0.209 4.531 4.740 -0.000 0.000 0.183 202 N C 1.194 176.643 175.510 -0.101 0.000 1.022 202 N CA 1.657 54.618 53.050 -0.149 0.000 0.883 202 N CB -0.142 38.261 38.487 -0.140 0.000 0.965 202 N HN 0.645 nan 8.380 nan 0.000 0.438 203 K N -0.255 120.089 120.400 -0.093 0.000 2.438 203 K HA 0.305 4.625 4.320 -0.000 0.000 0.205 203 K C -0.142 176.463 176.600 0.008 0.000 1.033 203 K CA -0.344 55.917 56.287 -0.044 0.000 1.089 203 K CB 0.339 32.805 32.500 -0.057 0.000 0.857 203 K HN 0.031 nan 8.250 nan 0.000 0.522 204 L N 1.736 122.967 121.223 0.014 0.000 2.317 204 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 204 L C -0.603 176.321 176.870 0.090 0.000 1.024 204 L CA -0.925 53.965 54.840 0.083 0.000 0.810 204 L CB 1.622 43.783 42.059 0.170 0.000 1.240 204 L HN 0.023 nan 8.230 nan 0.000 0.427 205 D N 4.781 125.228 120.400 0.078 0.000 3.057 205 D HA 0.446 5.086 4.640 -0.000 0.000 0.246 205 D C -0.387 175.960 176.300 0.078 0.000 1.238 205 D CA 0.402 54.441 54.000 0.065 0.000 0.949 205 D CB 0.050 40.869 40.800 0.031 0.000 1.086 205 D HN 0.232 nan 8.370 nan 0.000 0.487 206 L N -0.637 120.683 121.223 0.161 0.000 2.403 206 L HA 0.539 4.879 4.340 -0.000 0.000 0.253 206 L C 0.142 177.167 176.870 0.257 0.000 1.045 206 L CA -0.962 53.966 54.840 0.147 0.000 0.845 206 L CB 2.520 44.680 42.059 0.168 0.000 1.447 206 L HN -0.192 nan 8.230 nan 0.000 0.411 207 E N 0.085 120.323 120.200 0.063 0.000 2.416 207 E HA 0.522 4.872 4.350 -0.000 0.000 0.273 207 E C -1.345 175.063 176.600 -0.321 0.000 0.935 207 E CA -0.931 55.483 56.400 0.024 0.000 0.784 207 E CB 3.004 32.734 29.700 0.049 0.000 1.301 207 E HN 0.356 nan 8.360 nan 0.000 0.454 208 I N 2.747 123.084 120.570 -0.389 0.000 2.517 208 I HA -0.045 4.125 4.170 -0.000 0.000 0.285 208 I C 0.835 176.882 176.117 -0.115 0.000 1.106 208 I CA 0.535 61.609 61.300 -0.378 0.000 1.402 208 I CB 0.319 38.128 38.000 -0.318 0.000 1.399 208 I HN 0.430 nan 8.210 nan 0.000 0.535 209 L N 6.715 127.922 121.223 -0.027 0.000 2.642 209 L HA 0.305 4.645 4.340 -0.000 0.000 0.233 209 L C -0.138 176.850 176.870 0.197 0.000 1.077 209 L CA 0.152 55.049 54.840 0.095 0.000 0.879 209 L CB 0.411 42.572 42.059 0.171 0.000 1.151 209 L HN 0.455 nan 8.230 nan 0.000 0.495 210 F N 0.958 120.908 119.950 0.000 0.000 2.604 210 F HA 0.267 4.794 4.527 -0.000 0.000 0.316 210 F C -0.219 175.586 175.800 0.008 0.000 1.136 210 F CA -0.477 57.528 58.000 0.009 0.000 0.989 210 F CB 1.274 40.288 39.000 0.023 0.000 1.258 210 F HN 0.022 nan 8.300 nan 0.000 0.451 211 Q N 3.279 122.643 119.800 -0.727 0.000 1.930 211 Q HA 0.281 4.621 4.340 -0.000 0.000 0.190 211 Q C -0.012 175.638 176.000 -0.583 0.000 0.766 211 Q CA -0.003 55.526 55.803 -0.457 0.000 0.931 211 Q CB 0.930 29.558 28.738 -0.182 0.000 1.227 211 Q HN 0.803 nan 8.270 nan 0.000 0.417 212 G N 1.235 109.407 108.800 -1.046 0.000 3.343 212 G HA2 0.325 4.285 3.960 -0.000 0.000 0.279 212 G HA3 0.325 4.285 3.960 -0.000 0.000 0.279 212 G C -1.074 173.618 174.900 -0.346 0.000 0.919 212 G CA 0.165 44.919 45.100 -0.576 0.000 1.812 212 G HN 0.181 nan 8.290 nan 0.000 0.584 213 D N 0.571 120.880 120.400 -0.152 0.000 2.931 213 D HA 0.075 4.715 4.640 -0.000 0.000 0.215 213 D C 0.807 177.153 176.300 0.077 0.000 1.297 213 D CA -0.514 53.509 54.000 0.039 0.000 0.892 213 D CB 1.555 42.469 40.800 0.191 0.000 1.642 213 D HN 0.220 nan 8.370 nan 0.000 0.560 214 E N 1.424 121.674 120.200 0.083 0.000 2.338 214 E HA -0.100 4.249 4.350 -0.000 0.000 0.197 214 E C 1.112 177.819 176.600 0.178 0.000 1.007 214 E CA 0.635 57.115 56.400 0.133 0.000 0.849 214 E CB 0.438 30.200 29.700 0.103 0.000 0.774 214 E HN 0.355 nan 8.360 nan 0.000 0.506 215 K N 0.336 120.824 120.400 0.146 0.000 2.283 215 K HA -0.054 4.266 4.320 -0.000 0.000 0.202 215 K C 1.816 178.604 176.600 0.313 0.000 1.048 215 K CA 0.614 57.021 56.287 0.201 0.000 0.948 215 K CB 0.104 32.671 32.500 0.111 0.000 0.742 215 K HN 0.201 nan 8.250 nan 0.000 0.458 216 L N -0.401 120.999 121.223 0.296 0.000 2.509 216 L HA 0.098 4.438 4.340 -0.000 0.000 0.222 216 L C 0.300 177.461 176.870 0.485 0.000 1.123 216 L CA 0.015 55.101 54.840 0.410 0.000 0.856 216 L CB 0.201 42.454 42.059 0.324 0.000 0.985 216 L HN 0.001 nan 8.230 nan 0.000 0.456 217 F N 1.141 121.227 119.950 0.227 0.000 2.496 217 F HA 0.426 4.953 4.527 -0.000 0.000 0.341 217 F C -0.446 175.469 175.800 0.192 0.000 1.134 217 F CA -0.744 57.374 58.000 0.197 0.000 0.968 217 F CB 0.896 39.976 39.000 0.132 0.000 1.205 217 F HN -0.134 nan 8.300 nan 0.000 0.436 218 N N 7.571 126.138 118.700 -0.222 0.000 2.576 218 N HA 0.288 5.028 4.740 -0.000 0.000 0.269 218 N C -2.992 172.393 175.510 -0.208 0.000 1.058 218 N CA -1.349 51.629 53.050 -0.121 0.000 0.860 218 N CB 2.213 40.681 38.487 -0.031 0.000 1.249 218 N HN 0.217 nan 8.380 nan 0.000 0.525 219 P HA 0.207 nan 4.420 nan 0.000 0.282 219 P C -0.970 176.223 177.300 -0.179 0.000 1.262 219 P CA 0.094 63.035 63.100 -0.266 0.000 0.773 219 P CB 0.268 31.905 31.700 -0.105 0.000 0.879 220 Y N 1.428 121.557 120.300 -0.284 0.000 2.342 220 Y HA 0.378 4.928 4.550 -0.000 0.000 0.334 220 Y C 1.000 176.794 175.900 -0.176 0.000 1.067 220 Y CA 0.081 58.091 58.100 -0.150 0.000 1.128 220 Y CB 1.592 39.972 38.460 -0.133 0.000 1.200 220 Y HN 0.290 nan 8.280 nan 0.000 0.464 221 Q N 1.718 121.510 119.800 -0.013 0.000 2.377 221 Q HA 0.612 4.952 4.340 -0.000 0.000 0.271 221 Q C -1.504 174.483 176.000 -0.021 0.000 1.077 221 Q CA -1.158 54.627 55.803 -0.030 0.000 0.820 221 Q CB 3.427 32.145 28.738 -0.034 0.000 1.347 221 Q HN 0.518 nan 8.270 nan 0.000 0.444 222 V N 4.151 124.044 119.914 -0.036 0.000 2.417 222 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 222 V C -1.212 174.878 176.094 -0.008 0.000 1.024 222 V CA -0.416 61.855 62.300 -0.048 0.000 0.861 222 V CB 1.020 32.768 31.823 -0.125 0.000 0.985 222 V HN 0.639 nan 8.190 nan 0.000 0.436 223 I N 6.956 127.546 120.570 0.033 0.000 2.533 223 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 223 I C -0.525 175.690 176.117 0.164 0.000 1.056 223 I CA -0.648 60.725 61.300 0.121 0.000 1.057 223 I CB 2.072 40.204 38.000 0.220 0.000 1.240 223 I HN 0.405 nan 8.210 nan 0.000 0.423 224 L N 5.506 126.827 121.223 0.163 0.000 2.397 224 L HA 0.334 4.674 4.340 -0.000 0.000 0.271 224 L C 0.050 177.074 176.870 0.257 0.000 1.148 224 L CA -0.811 54.137 54.840 0.181 0.000 0.825 224 L CB 0.999 43.165 42.059 0.178 0.000 1.117 224 L HN 0.296 nan 8.230 nan 0.000 0.456 225 V N 2.496 122.563 119.914 0.255 0.000 2.585 225 V HA -0.068 4.052 4.120 -0.000 0.000 0.296 225 V C 0.709 176.957 176.094 0.257 0.000 1.035 225 V CA -0.257 62.202 62.300 0.264 0.000 1.084 225 V CB 0.777 32.729 31.823 0.215 0.000 0.953 225 V HN 0.714 nan 8.190 nan 0.000 0.483 226 N N 8.248 127.066 118.700 0.195 0.000 2.429 226 N HA 0.054 4.794 4.740 -0.000 0.000 0.271 226 N C -1.141 174.426 175.510 0.096 0.000 1.272 226 N CA -1.619 51.499 53.050 0.114 0.000 0.921 226 N CB 1.224 39.737 38.487 0.044 0.000 1.128 226 N HN 0.365 nan 8.380 nan 0.000 0.481 227 P HA -0.083 nan 4.420 nan 0.000 0.226 227 P C 0.735 177.987 177.300 -0.079 0.000 1.153 227 P CA 0.877 63.942 63.100 -0.058 0.000 0.777 227 P CB 0.519 31.995 31.700 -0.373 0.000 0.794 228 E N 0.268 120.408 120.200 -0.100 0.000 2.072 228 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 228 E C 2.245 178.762 176.600 -0.138 0.000 0.985 228 E CA 0.840 57.178 56.400 -0.104 0.000 0.801 228 E CB -0.038 29.607 29.700 -0.092 0.000 0.750 228 E HN 0.190 nan 8.360 nan 0.000 0.452 229 R N -0.872 119.527 120.500 -0.169 0.000 2.115 229 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 229 R C 0.140 175.998 176.300 -0.737 0.000 1.100 229 R CA 0.824 56.670 56.100 -0.424 0.000 0.980 229 R CB 0.244 30.307 30.300 -0.395 0.000 0.875 229 R HN 0.108 nan 8.270 nan 0.000 0.445 230 Y N -0.877 119.422 120.300 -0.003 0.000 2.628 230 Y HA 0.283 4.833 4.550 -0.000 0.000 0.354 230 Y C -2.045 173.860 175.900 0.009 0.000 1.061 230 Y CA -2.577 55.528 58.100 0.008 0.000 1.251 230 Y CB 1.641 40.114 38.460 0.023 0.000 1.098 230 Y HN -0.051 nan 8.280 nan 0.000 0.626 231 P HA -0.103 nan 4.420 nan 0.000 0.234 231 P C 1.368 178.721 177.300 0.089 0.000 1.167 231 P CA 1.407 64.538 63.100 0.053 0.000 0.763 231 P CB 0.191 31.900 31.700 0.014 0.000 0.835 232 T N -3.339 111.293 114.554 0.130 0.000 3.054 232 T HA 0.075 4.424 4.350 -0.000 0.000 0.259 232 T C 0.947 175.714 174.700 0.111 0.000 1.092 232 T CA -0.095 62.072 62.100 0.112 0.000 1.121 232 T CB -0.978 67.957 68.868 0.111 0.000 0.912 232 T HN 0.013 nan 8.240 nan 0.000 0.489 233 I N 0.394 121.049 120.570 0.141 0.000 3.138 233 I HA 0.422 4.592 4.170 -0.000 0.000 0.288 233 I C 0.286 176.485 176.117 0.138 0.000 1.148 233 I CA -1.054 60.316 61.300 0.116 0.000 1.315 233 I CB 0.037 38.102 38.000 0.108 0.000 1.426 233 I HN -0.173 nan 8.210 nan 0.000 0.615 234 N N 2.013 120.782 118.700 0.115 0.000 2.968 234 N HA 0.007 4.747 4.740 -0.000 0.000 0.271 234 N C 0.321 175.900 175.510 0.115 0.000 1.174 234 N CA -0.055 53.062 53.050 0.111 0.000 1.096 234 N CB -0.606 37.928 38.487 0.078 0.000 1.403 234 N HN 0.783 nan 8.380 nan 0.000 0.522 235 Y N 1.774 122.104 120.300 0.049 0.000 2.242 235 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 235 Y C 2.198 178.117 175.900 0.032 0.000 1.137 235 Y CA 1.830 59.958 58.100 0.047 0.000 1.181 235 Y CB 0.128 38.623 38.460 0.059 0.000 0.989 235 Y HN 0.576 nan 8.280 nan 0.000 0.527 236 Q N -0.328 119.519 119.800 0.078 0.000 2.050 236 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 236 Q C 2.402 178.316 176.000 -0.143 0.000 0.980 236 Q CA 1.888 57.700 55.803 0.014 0.000 0.840 236 Q CB -0.654 28.169 28.738 0.143 0.000 0.898 236 Q HN 0.581 nan 8.270 nan 0.000 0.424 237 G N 0.070 108.730 108.800 -0.233 0.000 2.402 237 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 237 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 237 G C 1.450 176.087 174.900 -0.438 0.000 1.162 237 G CA 0.788 45.443 45.100 -0.743 0.000 0.777 237 G HN 0.501 nan 8.290 nan 0.000 0.539 238 A N 0.692 123.374 122.820 -0.231 0.000 1.898 238 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 238 A C 2.205 179.691 177.584 -0.163 0.000 1.181 238 A CA 2.089 54.050 52.037 -0.126 0.000 0.620 238 A CB -0.405 18.552 19.000 -0.071 0.000 0.819 238 A HN 0.387 nan 8.150 nan 0.000 0.442 239 K N -0.343 119.855 120.400 -0.337 0.000 2.097 239 K HA -0.036 4.284 4.320 -0.000 0.000 0.205 239 K C 2.106 178.652 176.600 -0.090 0.000 1.050 239 K CA 1.074 57.183 56.287 -0.297 0.000 0.938 239 K CB -0.305 31.885 32.500 -0.517 0.000 0.718 239 K HN 0.366 nan 8.250 nan 0.000 0.442 240 A N 0.795 123.586 122.820 -0.048 0.000 1.908 240 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 240 A C 1.969 179.732 177.584 0.299 0.000 1.181 240 A CA 1.304 53.431 52.037 0.149 0.000 0.627 240 A CB -0.775 18.332 19.000 0.177 0.000 0.818 240 A HN 0.490 nan 8.150 nan 0.000 0.445 241 F N 0.877 120.778 119.950 -0.082 0.000 2.113 241 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 241 F C 2.737 178.432 175.800 -0.175 0.000 1.103 241 F CA 1.333 59.064 58.000 -0.449 0.000 1.248 241 F CB -0.864 37.775 39.000 -0.600 0.000 0.999 241 F HN 0.260 nan 8.300 nan 0.000 0.475 242 S N -0.032 115.580 115.700 -0.148 0.000 2.356 242 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 242 S C 1.868 176.421 174.600 -0.078 0.000 1.032 242 S CA 1.725 59.807 58.200 -0.197 0.000 1.005 242 S CB -0.585 62.539 63.200 -0.126 0.000 0.867 242 S HN 0.427 nan 8.310 nan 0.000 0.449 243 D N 0.068 120.480 120.400 0.019 0.000 2.116 243 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 243 D C 1.393 177.768 176.300 0.126 0.000 0.998 243 D CA 1.254 55.295 54.000 0.069 0.000 0.836 243 D CB -0.602 40.263 40.800 0.108 0.000 0.951 243 D HN 0.689 nan 8.370 nan 0.000 0.449 244 W N 1.383 122.700 121.300 0.028 0.000 2.358 244 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 244 W C 2.082 178.580 176.519 -0.035 0.000 1.208 244 W CA 1.053 58.449 57.345 0.085 0.000 1.274 244 W CB -0.361 29.284 29.460 0.308 0.000 1.138 244 W HN -0.082 nan 8.180 nan 0.000 0.515 245 L N 0.414 121.667 121.223 0.049 0.000 2.131 245 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 245 L C 2.263 178.988 176.870 -0.242 0.000 1.092 245 L CA 1.512 56.238 54.840 -0.190 0.000 0.759 245 L CB -1.057 40.809 42.059 -0.322 0.000 0.903 245 L HN 0.119 nan 8.230 nan 0.000 0.435 246 V N -5.106 114.708 119.914 -0.167 0.000 3.650 246 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 246 V C 0.970 176.987 176.094 -0.129 0.000 1.281 246 V CA -0.146 62.073 62.300 -0.134 0.000 1.120 246 V CB -0.641 31.132 31.823 -0.083 0.000 0.856 246 V HN 0.284 nan 8.190 nan 0.000 0.443 247 N N 1.547 120.151 118.700 -0.160 0.000 2.463 247 N HA 0.301 5.041 4.740 -0.000 0.000 0.270 247 N C -1.939 173.442 175.510 -0.214 0.000 1.205 247 N CA -1.169 51.794 53.050 -0.145 0.000 0.974 247 N CB 1.625 40.056 38.487 -0.094 0.000 1.197 247 N HN 0.034 nan 8.380 nan 0.000 0.504 248 P HA -0.112 nan 4.420 nan 0.000 0.217 248 P C 0.978 178.153 177.300 -0.207 0.000 1.148 248 P CA 1.406 64.419 63.100 -0.145 0.000 0.828 248 P CB 0.250 31.901 31.700 -0.083 0.000 0.783 249 R N -0.925 119.417 120.500 -0.263 0.000 2.083 249 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 249 R C 2.552 178.504 176.300 -0.581 0.000 1.137 249 R CA 1.819 57.726 56.100 -0.322 0.000 0.951 249 R CB -1.440 28.696 30.300 -0.273 0.000 0.851 249 R HN 0.246 nan 8.270 nan 0.000 0.434 250 G N 0.285 108.473 108.800 -1.020 0.000 2.402 250 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 250 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 250 G C 1.294 175.882 174.900 -0.519 0.000 1.162 250 G CA 0.158 44.525 45.100 -1.221 0.000 0.777 250 G HN 0.180 nan 8.290 nan 0.000 0.539 251 Q N 0.257 119.836 119.800 -0.368 0.000 2.124 251 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 251 Q C 2.304 178.204 176.000 -0.167 0.000 0.977 251 Q CA 1.363 57.034 55.803 -0.220 0.000 0.850 251 Q CB -0.387 28.254 28.738 -0.163 0.000 0.901 251 Q HN 0.731 nan 8.270 nan 0.000 0.429 252 E N 0.409 120.516 120.200 -0.154 0.000 2.070 252 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 252 E C 2.084 178.645 176.600 -0.065 0.000 1.004 252 E CA 0.915 57.267 56.400 -0.081 0.000 0.805 252 E CB -0.020 29.652 29.700 -0.047 0.000 0.744 252 E HN 0.285 nan 8.360 nan 0.000 0.451 253 L N 0.367 121.547 121.223 -0.071 0.000 2.072 253 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 253 L C 2.544 179.238 176.870 -0.293 0.000 1.079 253 L CA 0.697 55.514 54.840 -0.038 0.000 0.752 253 L CB -0.314 41.851 42.059 0.177 0.000 0.906 253 L HN 0.219 nan 8.230 nan 0.000 0.436 254 I N 0.132 120.576 120.570 -0.209 0.000 2.163 254 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 254 I C 2.259 178.285 176.117 -0.152 0.000 1.085 254 I CA 1.197 62.378 61.300 -0.198 0.000 1.347 254 I CB -0.419 37.475 38.000 -0.176 0.000 1.044 254 I HN 0.362 nan 8.210 nan 0.000 0.408 255 N N 1.161 119.781 118.700 -0.134 0.000 2.084 255 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 255 N C 1.936 177.384 175.510 -0.103 0.000 1.030 255 N CA 1.621 54.615 53.050 -0.094 0.000 0.849 255 N CB -0.852 37.594 38.487 -0.067 0.000 1.012 255 N HN 0.420 nan 8.380 nan 0.000 0.423 256 G N 0.409 109.130 108.800 -0.132 0.000 2.469 256 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 256 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 256 G C 1.403 176.202 174.900 -0.168 0.000 1.150 256 G CA 0.546 45.593 45.100 -0.088 0.000 0.763 256 G HN 0.350 nan 8.290 nan 0.000 0.561 257 F N 1.459 121.024 119.950 -0.642 0.000 2.234 257 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 257 F C 2.746 178.456 175.800 -0.151 0.000 1.087 257 F CA 1.145 58.872 58.000 -0.454 0.000 1.340 257 F CB 0.038 38.691 39.000 -0.578 0.000 1.031 257 F HN 0.022 nan 8.300 nan 0.000 0.500 258 R N 0.143 120.545 120.500 -0.162 0.000 2.193 258 R HA 0.093 4.432 4.340 -0.000 0.000 0.213 258 R C 0.949 177.166 176.300 -0.139 0.000 1.055 258 R CA 0.106 56.105 56.100 -0.168 0.000 0.995 258 R CB -0.303 29.951 30.300 -0.077 0.000 0.893 258 R HN 0.278 nan 8.270 nan 0.000 0.459 259 L N 0.000 121.161 121.223 -0.104 0.000 2.949 259 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 259 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 259 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502