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 1xtu_1_F DATA FIRST_RESID 2 DATA SEQUENCE PLYVIDKPIT LHILTQLRDK YTDQINFRKN LVRLGRILGY EISNTLDYEI DATA SEQUENCE VEVETPLGVK TKGVDITDLN NIVIINILRA AVPLVEGLLK AFPKARQGVI DATA SEQUENCE GASRVEVDGK EVPKDMDVYI YYKKIPDIRA KVDNVIIADP MIATASTMLK DATA SEQUENCE VLEEVVKANP KRIYIVSIIS SEYGVNKILS KYPFIYLFTV AIDPELNNKG DATA SEQUENCE YILPGLGDAG DRAFG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.168 177.300 -0.220 0.000 1.155 2 P CA 0.000 62.893 63.100 -0.345 0.000 0.800 2 P CB 0.000 31.398 31.700 -0.503 0.000 0.726 3 L N 3.057 124.083 121.223 -0.327 0.000 2.313 3 L HA 0.647 4.987 4.340 -0.001 0.000 0.283 3 L C -1.673 174.928 176.870 -0.447 0.000 1.013 3 L CA -0.519 54.176 54.840 -0.241 0.000 0.816 3 L CB 0.708 42.658 42.059 -0.183 0.000 1.236 3 L HN 0.312 nan 8.230 nan 0.000 0.419 4 Y N 4.412 124.487 120.300 -0.374 0.000 2.338 4 Y HA 0.531 5.081 4.550 -0.001 0.000 0.328 4 Y C -0.329 175.404 175.900 -0.279 0.000 0.965 4 Y CA -0.801 57.002 58.100 -0.496 0.000 1.208 4 Y CB 1.973 39.661 38.460 -1.287 0.000 1.132 4 Y HN 0.271 nan 8.280 nan 0.000 0.469 5 V N 5.866 125.756 119.914 -0.040 0.000 2.294 5 V HA 0.244 4.363 4.120 -0.001 0.000 0.272 5 V C -0.127 176.004 176.094 0.061 0.000 1.027 5 V CA -0.644 61.668 62.300 0.020 0.000 0.823 5 V CB 0.440 32.262 31.823 -0.003 0.000 1.030 5 V HN 0.517 nan 8.190 nan 0.000 0.457 6 I N 5.320 125.958 120.570 0.115 0.000 2.293 6 I HA 0.209 4.378 4.170 -0.001 0.000 0.299 6 I C 0.396 176.575 176.117 0.103 0.000 1.153 6 I CA -0.131 61.252 61.300 0.138 0.000 1.302 6 I CB 0.189 38.311 38.000 0.204 0.000 1.460 6 I HN 0.684 nan 8.210 nan 0.000 0.552 7 D N 4.602 125.050 120.400 0.079 0.000 3.035 7 D HA 0.186 4.826 4.640 -0.001 0.000 0.290 7 D C 0.137 176.473 176.300 0.061 0.000 1.360 7 D CA -0.498 53.540 54.000 0.063 0.000 0.862 7 D CB 0.246 41.074 40.800 0.047 0.000 1.078 7 D HN 0.269 nan 8.370 nan 0.000 0.487 8 K N 0.620 121.062 120.400 0.070 0.000 2.126 8 K HA 0.231 4.550 4.320 -0.001 0.000 0.257 8 K C -1.604 175.029 176.600 0.054 0.000 1.007 8 K CA -1.870 54.453 56.287 0.061 0.000 0.928 8 K CB 0.786 33.327 32.500 0.068 0.000 1.013 8 K HN -0.176 nan 8.250 nan 0.000 0.473 9 P HA -0.260 nan 4.420 nan 0.000 0.216 9 P C 1.266 178.604 177.300 0.063 0.000 1.167 9 P CA 1.160 64.290 63.100 0.050 0.000 0.914 9 P CB 0.070 31.788 31.700 0.030 0.000 0.793 10 I N -0.638 119.947 120.570 0.025 0.000 2.264 10 I HA -0.235 3.934 4.170 -0.001 0.000 0.248 10 I C 1.992 178.143 176.117 0.057 0.000 1.111 10 I CA 2.339 63.640 61.300 0.003 0.000 1.382 10 I CB -1.195 36.775 38.000 -0.051 0.000 1.060 10 I HN 0.049 nan 8.210 nan 0.000 0.418 11 T N -2.054 112.535 114.554 0.058 0.000 2.951 11 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 11 T C 1.974 176.718 174.700 0.074 0.000 1.073 11 T CA 1.156 63.295 62.100 0.065 0.000 1.134 11 T CB -0.709 68.202 68.868 0.072 0.000 0.884 11 T HN 0.373 nan 8.240 nan 0.000 0.479 12 L N 0.074 121.346 121.223 0.081 0.000 2.109 12 L HA 0.052 4.392 4.340 -0.001 0.000 0.207 12 L C 2.792 179.712 176.870 0.083 0.000 1.086 12 L CA 1.669 56.551 54.840 0.070 0.000 0.760 12 L CB -0.713 41.383 42.059 0.062 0.000 0.910 12 L HN 0.391 nan 8.230 nan 0.000 0.437 13 H N 0.658 119.733 119.070 0.007 0.000 2.290 13 H HA -0.199 4.357 4.556 -0.001 0.000 0.298 13 H C 2.254 177.580 175.328 -0.003 0.000 1.087 13 H CA 2.145 58.195 56.048 0.003 0.000 1.291 13 H CB 0.047 29.808 29.762 -0.001 0.000 1.369 13 H HN 0.179 nan 8.280 nan 0.000 0.492 14 I N -0.208 120.488 120.570 0.209 0.000 2.252 14 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 14 I C 2.357 178.473 176.117 -0.001 0.000 1.102 14 I CA 0.851 62.214 61.300 0.104 0.000 1.385 14 I CB -0.235 37.804 38.000 0.064 0.000 1.064 14 I HN 0.325 nan 8.210 nan 0.000 0.414 15 L N 0.629 121.858 121.223 0.009 0.000 2.079 15 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 15 L C 2.411 179.272 176.870 -0.013 0.000 1.081 15 L CA 2.106 56.942 54.840 -0.006 0.000 0.752 15 L CB -1.006 41.064 42.059 0.019 0.000 0.896 15 L HN 0.149 nan 8.230 nan 0.000 0.433 16 T N -0.356 114.178 114.554 -0.033 0.000 2.684 16 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 16 T C 1.792 176.465 174.700 -0.045 0.000 1.036 16 T CA 1.767 63.838 62.100 -0.048 0.000 1.148 16 T CB -0.217 68.592 68.868 -0.098 0.000 0.863 16 T HN 0.516 nan 8.240 nan 0.000 0.436 17 Q N 0.636 120.389 119.800 -0.079 0.000 2.124 17 Q HA -0.017 4.322 4.340 -0.001 0.000 0.202 17 Q C 2.495 178.508 176.000 0.021 0.000 0.977 17 Q CA 1.077 56.857 55.803 -0.038 0.000 0.850 17 Q CB -0.533 28.175 28.738 -0.049 0.000 0.901 17 Q HN 0.495 nan 8.270 nan 0.000 0.429 18 L N 0.152 121.366 121.223 -0.016 0.000 2.056 18 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 18 L C 2.663 179.649 176.870 0.192 0.000 1.078 18 L CA 1.108 55.958 54.840 0.016 0.000 0.749 18 L CB -0.335 41.625 42.059 -0.164 0.000 0.901 18 L HN 0.158 nan 8.230 nan 0.000 0.433 19 R N -0.253 120.303 120.500 0.094 0.000 2.075 19 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 19 R C 0.683 177.017 176.300 0.056 0.000 1.126 19 R CA 0.503 56.652 56.100 0.082 0.000 0.963 19 R CB -0.366 29.960 30.300 0.044 0.000 0.858 19 R HN 0.207 nan 8.270 nan 0.000 0.435 20 D N 1.923 122.351 120.400 0.047 0.000 2.479 20 D HA -0.100 4.539 4.640 -0.001 0.000 0.257 20 D C 0.726 177.016 176.300 -0.017 0.000 1.230 20 D CA 0.451 54.467 54.000 0.027 0.000 0.912 20 D CB 0.702 41.543 40.800 0.069 0.000 1.130 20 D HN 0.251 nan 8.370 nan 0.000 0.515 21 K N 3.201 123.503 120.400 -0.163 0.000 2.442 21 K HA -0.191 4.129 4.320 -0.001 0.000 0.198 21 K C 0.825 177.230 176.600 -0.325 0.000 1.044 21 K CA 1.104 57.223 56.287 -0.281 0.000 0.948 21 K CB -0.218 32.032 32.500 -0.417 0.000 0.762 21 K HN 0.477 nan 8.250 nan 0.000 0.472 22 Y N 1.742 122.049 120.300 0.011 0.000 2.495 22 Y HA 0.117 4.665 4.550 -0.002 0.000 0.293 22 Y C 0.027 175.939 175.900 0.021 0.000 1.186 22 Y CA -0.466 57.639 58.100 0.008 0.000 1.266 22 Y CB 0.598 39.061 38.460 0.005 0.000 1.101 22 Y HN -0.072 nan 8.280 nan 0.000 0.517 23 T N 1.936 116.563 114.554 0.122 0.000 2.733 23 T HA 0.076 4.425 4.350 -0.001 0.000 0.294 23 T C -0.204 174.557 174.700 0.102 0.000 0.956 23 T CA -1.005 61.175 62.100 0.133 0.000 0.987 23 T CB 0.322 69.297 68.868 0.178 0.000 0.920 23 T HN 0.246 nan 8.240 nan 0.000 0.470 24 D N 2.429 122.882 120.400 0.089 0.000 2.362 24 D HA -0.061 4.579 4.640 -0.001 0.000 0.238 24 D C 1.424 177.766 176.300 0.070 0.000 1.212 24 D CA -0.438 53.595 54.000 0.056 0.000 0.902 24 D CB 0.791 41.623 40.800 0.053 0.000 1.180 24 D HN 0.664 nan 8.370 nan 0.000 0.445 25 Q N 0.333 120.145 119.800 0.019 0.000 2.135 25 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 25 Q C 2.123 178.173 176.000 0.084 0.000 0.981 25 Q CA 1.291 57.102 55.803 0.014 0.000 0.856 25 Q CB -0.380 28.338 28.738 -0.034 0.000 0.902 25 Q HN 0.634 nan 8.270 nan 0.000 0.425 26 I N 1.456 122.069 120.570 0.072 0.000 2.127 26 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 26 I C 2.040 178.204 176.117 0.078 0.000 1.075 26 I CA 1.327 62.669 61.300 0.071 0.000 1.334 26 I CB -0.525 37.509 38.000 0.056 0.000 1.040 26 I HN 0.366 nan 8.210 nan 0.000 0.405 27 N N 0.382 119.133 118.700 0.084 0.000 2.331 27 N HA -0.155 4.584 4.740 -0.001 0.000 0.180 27 N C 1.786 177.345 175.510 0.081 0.000 1.019 27 N CA 1.048 54.141 53.050 0.071 0.000 0.881 27 N CB -0.219 38.309 38.487 0.070 0.000 0.972 27 N HN 0.248 nan 8.380 nan 0.000 0.435 28 F N 2.644 122.578 119.950 -0.027 0.000 2.075 28 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 28 F C 2.456 178.226 175.800 -0.050 0.000 1.113 28 F CA 1.410 59.384 58.000 -0.044 0.000 1.218 28 F CB -0.048 38.906 39.000 -0.076 0.000 0.984 28 F HN -0.129 nan 8.300 nan 0.000 0.472 29 R N 0.374 120.938 120.500 0.108 0.000 2.083 29 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 29 R C 2.241 178.521 176.300 -0.034 0.000 1.137 29 R CA 1.875 57.984 56.100 0.016 0.000 0.951 29 R CB -0.486 29.848 30.300 0.056 0.000 0.851 29 R HN 0.295 nan 8.270 nan 0.000 0.434 30 K N 0.271 120.665 120.400 -0.010 0.000 2.063 30 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 30 K C 1.877 178.446 176.600 -0.053 0.000 1.048 30 K CA 1.296 57.572 56.287 -0.017 0.000 0.928 30 K CB -0.159 32.342 32.500 0.001 0.000 0.713 30 K HN 0.171 nan 8.250 nan 0.000 0.442 31 N N 0.918 119.562 118.700 -0.093 0.000 2.188 31 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 31 N C 1.698 177.115 175.510 -0.154 0.000 1.018 31 N CA 0.800 53.778 53.050 -0.120 0.000 0.858 31 N CB -0.134 38.256 38.487 -0.163 0.000 0.989 31 N HN 0.034 nan 8.380 nan 0.000 0.426 32 L N 0.885 121.978 121.223 -0.218 0.000 2.083 32 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 32 L C 2.136 178.955 176.870 -0.084 0.000 1.083 32 L CA 1.030 55.760 54.840 -0.184 0.000 0.752 32 L CB -0.594 41.342 42.059 -0.206 0.000 0.899 32 L HN -0.089 nan 8.230 nan 0.000 0.433 33 V N -0.768 119.111 119.914 -0.060 0.000 2.307 33 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 33 V C 2.689 178.758 176.094 -0.041 0.000 1.045 33 V CA 1.777 64.057 62.300 -0.032 0.000 1.024 33 V CB -0.629 31.184 31.823 -0.017 0.000 0.651 33 V HN 0.432 nan 8.190 nan 0.000 0.449 34 R N -0.339 120.133 120.500 -0.048 0.000 2.091 34 R HA -0.161 4.178 4.340 -0.001 0.000 0.238 34 R C 2.339 178.612 176.300 -0.045 0.000 1.136 34 R CA 1.684 57.756 56.100 -0.048 0.000 0.959 34 R CB -0.307 29.967 30.300 -0.043 0.000 0.856 34 R HN 0.428 nan 8.270 nan 0.000 0.437 35 L N -0.576 120.621 121.223 -0.044 0.000 2.017 35 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 35 L C 2.519 179.377 176.870 -0.020 0.000 1.073 35 L CA 1.460 56.285 54.840 -0.026 0.000 0.745 35 L CB -0.794 41.247 42.059 -0.030 0.000 0.894 35 L HN 0.469 nan 8.230 nan 0.000 0.432 36 G N -0.449 108.334 108.800 -0.028 0.000 2.505 36 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.220 36 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.220 36 G C 1.693 176.559 174.900 -0.056 0.000 1.145 36 G CA 1.106 46.190 45.100 -0.026 0.000 0.761 36 G HN 0.273 nan 8.290 nan 0.000 0.571 37 R N -0.101 120.359 120.500 -0.068 0.000 2.073 37 R HA 0.047 4.386 4.340 -0.001 0.000 0.234 37 R C 2.647 178.897 176.300 -0.084 0.000 1.134 37 R CA 1.261 57.299 56.100 -0.102 0.000 0.952 37 R CB -0.323 29.922 30.300 -0.092 0.000 0.850 37 R HN 0.453 nan 8.270 nan 0.000 0.433 38 I N 0.589 121.133 120.570 -0.043 0.000 2.142 38 I HA -0.320 3.850 4.170 -0.001 0.000 0.240 38 I C 2.127 178.287 176.117 0.071 0.000 1.078 38 I CA 1.301 62.606 61.300 0.009 0.000 1.343 38 I CB -0.260 37.742 38.000 0.004 0.000 1.046 38 I HN 0.234 nan 8.210 nan 0.000 0.405 39 L N 0.424 121.670 121.223 0.037 0.000 2.127 39 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 39 L C 2.628 179.451 176.870 -0.078 0.000 1.089 39 L CA 1.452 56.314 54.840 0.038 0.000 0.757 39 L CB -1.189 40.895 42.059 0.042 0.000 0.899 39 L HN 0.364 nan 8.230 nan 0.000 0.434 40 G N -0.688 108.037 108.800 -0.126 0.000 2.433 40 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.216 40 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.216 40 G C 1.448 176.170 174.900 -0.297 0.000 1.186 40 G CA 0.891 45.809 45.100 -0.302 0.000 0.779 40 G HN 0.386 nan 8.290 nan 0.000 0.543 41 Y N 1.641 121.765 120.300 -0.293 0.000 2.114 41 Y HA -0.208 4.342 4.550 -0.001 0.000 0.282 41 Y C 2.805 178.642 175.900 -0.104 0.000 1.165 41 Y CA 2.394 60.374 58.100 -0.199 0.000 1.148 41 Y CB -0.118 38.262 38.460 -0.134 0.000 0.972 41 Y HN 0.174 nan 8.280 nan 0.000 0.504 42 E N 0.623 120.788 120.200 -0.058 0.000 2.058 42 E HA -0.230 4.120 4.350 -0.001 0.000 0.194 42 E C 2.402 178.931 176.600 -0.118 0.000 0.997 42 E CA 1.857 58.232 56.400 -0.041 0.000 0.801 42 E CB -0.549 29.294 29.700 0.237 0.000 0.746 42 E HN 0.656 nan 8.360 nan 0.000 0.450 43 I N 0.998 121.373 120.570 -0.325 0.000 2.226 43 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 43 I C 2.381 178.340 176.117 -0.264 0.000 1.100 43 I CA 0.783 61.756 61.300 -0.546 0.000 1.374 43 I CB -0.250 37.281 38.000 -0.783 0.000 1.057 43 I HN -0.022 nan 8.210 nan 0.000 0.413 44 S N 1.090 116.701 115.700 -0.148 0.000 2.372 44 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 44 S C 1.626 176.149 174.600 -0.128 0.000 1.044 44 S CA 1.639 59.791 58.200 -0.080 0.000 1.050 44 S CB -0.467 62.650 63.200 -0.139 0.000 0.901 44 S HN 0.479 nan 8.310 nan 0.000 0.447 45 N N 0.907 119.483 118.700 -0.208 0.000 2.573 45 N HA -0.045 4.695 4.740 -0.001 0.000 0.187 45 N C 1.599 177.125 175.510 0.027 0.000 1.107 45 N CA 1.361 54.332 53.050 -0.132 0.000 0.918 45 N CB -0.369 37.999 38.487 -0.198 0.000 0.966 45 N HN 0.716 nan 8.380 nan 0.000 0.448 46 T N -2.640 111.948 114.554 0.056 0.000 3.044 46 T HA 0.216 4.565 4.350 -0.001 0.000 0.250 46 T C 0.971 175.761 174.700 0.149 0.000 1.081 46 T CA -0.257 61.946 62.100 0.172 0.000 1.040 46 T CB 0.177 69.187 68.868 0.237 0.000 0.962 46 T HN -0.050 nan 8.240 nan 0.000 0.506 47 L N 2.257 123.520 121.223 0.067 0.000 2.499 47 L HA 0.171 4.510 4.340 -0.001 0.000 0.281 47 L C 0.674 177.637 176.870 0.155 0.000 1.234 47 L CA -0.114 54.758 54.840 0.053 0.000 0.839 47 L CB 0.228 42.277 42.059 -0.018 0.000 1.104 47 L HN 0.286 nan 8.230 nan 0.000 0.500 48 D N 1.128 121.584 120.400 0.093 0.000 2.389 48 D HA 0.215 4.855 4.640 -0.001 0.000 0.247 48 D C -0.851 175.523 176.300 0.124 0.000 1.128 48 D CA 0.285 54.323 54.000 0.062 0.000 0.884 48 D CB 0.767 41.574 40.800 0.011 0.000 1.194 48 D HN 0.315 nan 8.370 nan 0.000 0.441 49 Y N -0.511 119.795 120.300 0.009 0.000 2.677 49 Y HA 0.589 5.139 4.550 -0.001 0.000 0.334 49 Y C -0.787 175.118 175.900 0.008 0.000 1.154 49 Y CA -1.113 56.990 58.100 0.004 0.000 1.070 49 Y CB 0.925 39.388 38.460 0.004 0.000 1.294 49 Y HN 0.162 nan 8.280 nan 0.000 0.475 50 E N 1.378 121.692 120.200 0.189 0.000 2.263 50 E HA 0.584 4.933 4.350 -0.001 0.000 0.264 50 E C -1.242 175.475 176.600 0.196 0.000 0.923 50 E CA -1.027 55.426 56.400 0.089 0.000 0.802 50 E CB 2.944 32.678 29.700 0.057 0.000 1.228 50 E HN 0.538 nan 8.360 nan 0.000 0.417 51 I N 2.148 122.785 120.570 0.112 0.000 2.385 51 I HA 0.331 4.500 4.170 -0.001 0.000 0.294 51 I C 0.072 176.232 176.117 0.072 0.000 0.988 51 I CA -0.723 60.649 61.300 0.120 0.000 1.265 51 I CB 1.166 39.220 38.000 0.091 0.000 1.388 51 I HN 0.333 nan 8.210 nan 0.000 0.480 52 V N 2.327 122.279 119.914 0.064 0.000 3.105 52 V HA 0.656 4.775 4.120 -0.001 0.000 0.311 52 V C -0.964 175.149 176.094 0.033 0.000 1.287 52 V CA -0.655 61.669 62.300 0.042 0.000 1.066 52 V CB 2.005 33.850 31.823 0.038 0.000 1.105 52 V HN 0.827 nan 8.190 nan 0.000 0.462 53 E N -0.627 119.588 120.200 0.024 0.000 2.336 53 E HA 0.791 5.141 4.350 -0.001 0.000 0.267 53 E C -2.052 174.557 176.600 0.016 0.000 0.906 53 E CA -0.813 55.598 56.400 0.019 0.000 0.781 53 E CB 2.581 32.290 29.700 0.016 0.000 1.261 53 E HN 0.831 nan 8.360 nan 0.000 0.436 54 V N 2.184 122.106 119.914 0.013 0.000 2.969 54 V HA 0.259 4.379 4.120 -0.001 0.000 0.304 54 V C -1.631 174.468 176.094 0.008 0.000 1.192 54 V CA -0.586 61.720 62.300 0.010 0.000 0.962 54 V CB 2.091 33.920 31.823 0.009 0.000 1.045 54 V HN 0.818 nan 8.190 nan 0.000 0.428 55 E N 3.232 123.436 120.200 0.007 0.000 2.109 55 E HA 0.506 4.855 4.350 -0.001 0.000 0.278 55 E C -0.061 176.541 176.600 0.004 0.000 0.954 55 E CA -0.354 56.050 56.400 0.005 0.000 0.779 55 E CB 1.353 31.056 29.700 0.005 0.000 1.093 55 E HN 0.898 nan 8.360 nan 0.000 0.401 56 T N 1.600 116.157 114.554 0.004 0.000 2.828 56 T HA 0.233 4.583 4.350 -0.001 0.000 0.290 56 T C -1.706 172.996 174.700 0.002 0.000 1.019 56 T CA -1.483 60.618 62.100 0.003 0.000 1.031 56 T CB 1.128 69.998 68.868 0.003 0.000 1.001 56 T HN 0.268 nan 8.240 nan 0.000 0.531 57 P HA 0.030 nan 4.420 nan 0.000 0.220 57 P C 1.079 178.380 177.300 0.002 0.000 1.144 57 P CA 0.840 63.940 63.100 0.001 0.000 0.800 57 P CB -0.078 31.623 31.700 0.001 0.000 0.772 58 L N -2.041 119.184 121.223 0.002 0.000 2.645 58 L HA 0.168 4.508 4.340 -0.001 0.000 0.235 58 L C 1.284 178.156 176.870 0.002 0.000 1.150 58 L CA 0.446 55.287 54.840 0.002 0.000 0.911 58 L CB -1.169 40.891 42.059 0.002 0.000 1.077 58 L HN 0.136 nan 8.230 nan 0.000 0.438 59 G N 1.004 109.806 108.800 0.003 0.000 2.179 59 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 59 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 59 G C 0.192 175.094 174.900 0.003 0.000 1.010 59 G CA 0.492 45.594 45.100 0.003 0.000 0.736 59 G HN 0.351 nan 8.290 nan 0.000 0.513 60 V N -4.055 115.861 119.914 0.004 0.000 2.919 60 V HA 0.913 5.032 4.120 -0.001 0.000 0.316 60 V C -0.027 176.070 176.094 0.005 0.000 1.077 60 V CA -1.675 60.627 62.300 0.004 0.000 0.977 60 V CB 1.921 33.746 31.823 0.004 0.000 1.039 60 V HN 0.239 nan 8.190 nan 0.000 0.441 61 K N 1.512 121.915 120.400 0.006 0.000 2.164 61 K HA 0.737 5.057 4.320 -0.001 0.000 0.258 61 K C -0.593 176.012 176.600 0.009 0.000 0.951 61 K CA -0.402 55.889 56.287 0.007 0.000 0.844 61 K CB 1.948 34.452 32.500 0.008 0.000 1.099 61 K HN 0.987 nan 8.250 nan 0.000 0.435 62 T N 0.765 115.325 114.554 0.010 0.000 2.868 62 T HA 0.298 4.647 4.350 -0.001 0.000 0.306 62 T C -1.291 173.418 174.700 0.014 0.000 1.224 62 T CA -0.875 61.232 62.100 0.011 0.000 1.012 62 T CB 1.109 69.983 68.868 0.009 0.000 1.221 62 T HN 0.408 nan 8.240 nan 0.000 0.499 63 K N 1.176 121.587 120.400 0.017 0.000 2.154 63 K HA 0.647 4.967 4.320 -0.001 0.000 0.264 63 K C 0.286 176.900 176.600 0.023 0.000 1.008 63 K CA -0.529 55.772 56.287 0.023 0.000 0.937 63 K CB 1.224 33.741 32.500 0.029 0.000 1.002 63 K HN 0.753 nan 8.250 nan 0.000 0.469 64 G N 0.136 108.953 108.800 0.028 0.000 2.788 64 G HA2 0.531 4.491 3.960 -0.001 0.000 0.293 64 G HA3 0.531 4.491 3.960 -0.001 0.000 0.293 64 G C -1.493 173.429 174.900 0.037 0.000 1.392 64 G CA -0.539 44.574 45.100 0.022 0.000 0.810 64 G HN 0.355 nan 8.290 nan 0.000 0.508 65 V N 0.259 120.181 119.914 0.013 0.000 2.815 65 V HA 0.696 4.815 4.120 -0.001 0.000 0.314 65 V C -1.197 174.910 176.094 0.022 0.000 1.064 65 V CA -0.567 61.747 62.300 0.023 0.000 0.952 65 V CB 2.050 33.799 31.823 -0.123 0.000 1.020 65 V HN 0.744 nan 8.190 nan 0.000 0.439 66 D N 2.522 122.966 120.400 0.073 0.000 2.478 66 D HA 0.333 4.972 4.640 -0.001 0.000 0.240 66 D C -0.698 175.658 176.300 0.094 0.000 1.364 66 D CA -0.328 53.706 54.000 0.057 0.000 0.987 66 D CB 1.261 42.092 40.800 0.052 0.000 1.328 66 D HN 0.430 nan 8.370 nan 0.000 0.584 67 I N 4.166 124.773 120.570 0.062 0.000 2.213 67 I HA 0.035 4.204 4.170 -0.001 0.000 0.295 67 I C 2.025 178.173 176.117 0.051 0.000 1.172 67 I CA -0.114 61.238 61.300 0.087 0.000 1.443 67 I CB 0.258 38.286 38.000 0.046 0.000 1.491 67 I HN 0.398 nan 8.210 nan 0.000 0.652 68 T N -0.889 113.696 114.554 0.051 0.000 2.803 68 T HA -0.218 4.132 4.350 -0.001 0.000 0.269 68 T C 1.357 176.060 174.700 0.005 0.000 1.052 68 T CA 1.205 63.320 62.100 0.024 0.000 1.136 68 T CB -0.180 68.700 68.868 0.021 0.000 0.864 68 T HN 0.369 nan 8.240 nan 0.000 0.467 69 D N 1.155 121.556 120.400 0.003 0.000 2.354 69 D HA 0.010 4.650 4.640 -0.001 0.000 0.216 69 D C 1.708 177.967 176.300 -0.070 0.000 0.970 69 D CA 0.327 54.306 54.000 -0.035 0.000 0.905 69 D CB -0.432 40.345 40.800 -0.038 0.000 0.903 69 D HN 0.446 nan 8.370 nan 0.000 0.508 70 L N 0.267 121.470 121.223 -0.033 0.000 2.549 70 L HA -0.095 4.245 4.340 -0.001 0.000 0.230 70 L C 1.426 178.278 176.870 -0.031 0.000 1.162 70 L CA 0.597 55.425 54.840 -0.020 0.000 0.834 70 L CB -0.146 41.941 42.059 0.047 0.000 0.947 70 L HN 0.055 nan 8.230 nan 0.000 0.452 71 N N -0.349 118.330 118.700 -0.036 0.000 2.254 71 N HA 0.036 4.776 4.740 -0.001 0.000 0.190 71 N C 0.107 175.584 175.510 -0.054 0.000 1.107 71 N CA 0.234 53.265 53.050 -0.032 0.000 0.869 71 N CB 0.388 38.864 38.487 -0.017 0.000 0.983 71 N HN 0.326 nan 8.380 nan 0.000 0.487 72 N N 1.120 119.772 118.700 -0.081 0.000 2.806 72 N HA 0.306 5.045 4.740 -0.001 0.000 0.315 72 N C -0.679 174.747 175.510 -0.141 0.000 1.738 72 N CA 0.028 53.025 53.050 -0.088 0.000 0.993 72 N CB 1.208 39.654 38.487 -0.067 0.000 1.324 72 N HN 0.142 nan 8.380 nan 0.000 0.493 73 I N 0.427 120.894 120.570 -0.171 0.000 2.465 73 I HA 0.410 4.579 4.170 -0.001 0.000 0.291 73 I C -0.532 175.482 176.117 -0.172 0.000 1.014 73 I CA -1.022 60.124 61.300 -0.257 0.000 1.093 73 I CB 2.535 40.257 38.000 -0.464 0.000 1.267 73 I HN -0.264 nan 8.210 nan 0.000 0.431 74 V N 7.097 126.918 119.914 -0.155 0.000 2.443 74 V HA 0.450 4.569 4.120 -0.001 0.000 0.293 74 V C -0.138 175.901 176.094 -0.092 0.000 1.021 74 V CA -0.412 61.832 62.300 -0.095 0.000 0.848 74 V CB 1.988 33.771 31.823 -0.066 0.000 0.998 74 V HN 0.475 nan 8.190 nan 0.000 0.424 75 I N 5.754 126.287 120.570 -0.062 0.000 2.336 75 I HA 0.462 4.632 4.170 -0.001 0.000 0.292 75 I C -0.353 175.755 176.117 -0.015 0.000 0.991 75 I CA -0.351 60.926 61.300 -0.038 0.000 1.227 75 I CB 1.560 39.558 38.000 -0.003 0.000 1.366 75 I HN 0.414 nan 8.210 nan 0.000 0.466 76 I N 6.166 126.729 120.570 -0.011 0.000 2.321 76 I HA 0.200 4.370 4.170 -0.001 0.000 0.291 76 I C 0.039 176.164 176.117 0.013 0.000 0.998 76 I CA -0.447 60.850 61.300 -0.005 0.000 1.227 76 I CB 1.088 39.077 38.000 -0.018 0.000 1.368 76 I HN 0.544 nan 8.210 nan 0.000 0.466 77 N N 7.257 125.973 118.700 0.026 0.000 2.420 77 N HA 0.282 5.022 4.740 -0.001 0.000 0.249 77 N C 0.692 176.231 175.510 0.047 0.000 1.033 77 N CA -0.100 52.979 53.050 0.048 0.000 0.944 77 N CB 1.274 39.800 38.487 0.065 0.000 1.113 77 N HN 0.595 nan 8.380 nan 0.000 0.502 78 I N 3.808 124.408 120.570 0.050 0.000 3.111 78 I HA -0.061 4.108 4.170 -0.001 0.000 0.272 78 I C 0.724 176.893 176.117 0.086 0.000 1.268 78 I CA 0.378 61.702 61.300 0.040 0.000 1.467 78 I CB -0.121 37.907 38.000 0.046 0.000 1.087 78 I HN 0.545 nan 8.210 nan 0.000 0.467 79 L N -1.368 119.927 121.223 0.119 0.000 1.437 79 L HA -0.340 3.999 4.340 -0.001 0.000 0.353 79 L C 0.971 177.955 176.870 0.190 0.000 1.016 79 L CA -0.073 54.864 54.840 0.161 0.000 1.221 79 L CB -0.658 41.534 42.059 0.221 0.000 0.476 79 L HN 0.284 nan 8.230 nan 0.000 0.219 80 R N -1.242 119.366 120.500 0.180 0.000 3.923 80 R HA -0.333 4.007 4.340 -0.001 0.000 0.400 80 R C 1.089 177.645 176.300 0.427 0.000 0.241 80 R CA 1.534 57.772 56.100 0.231 0.000 1.284 80 R CB -1.672 28.769 30.300 0.236 0.000 1.006 80 R HN 1.052 nan 8.270 nan 0.000 0.559 81 A N 0.441 123.518 122.820 0.429 0.000 2.076 81 A HA -0.014 4.306 4.320 -0.001 0.000 0.220 81 A C 2.200 179.924 177.584 0.233 0.000 1.160 81 A CA 2.368 54.603 52.037 0.330 0.000 0.653 81 A CB -0.668 18.463 19.000 0.218 0.000 0.801 81 A HN 0.699 nan 8.150 nan 0.000 0.455 82 A N -0.526 122.413 122.820 0.199 0.000 2.015 82 A HA 0.094 4.413 4.320 -0.001 0.000 0.219 82 A C 2.122 179.788 177.584 0.137 0.000 1.163 82 A CA 1.373 53.495 52.037 0.141 0.000 0.646 82 A CB -0.770 18.299 19.000 0.115 0.000 0.806 82 A HN 0.350 nan 8.150 nan 0.000 0.448 83 V N 0.781 120.802 119.914 0.178 0.000 2.233 83 V HA -0.260 3.859 4.120 -0.001 0.000 0.252 83 V C 0.046 176.217 176.094 0.129 0.000 1.063 83 V CA 2.860 65.255 62.300 0.159 0.000 1.032 83 V CB -1.720 30.222 31.823 0.200 0.000 0.645 83 V HN 0.407 nan 8.190 nan 0.000 0.446 84 P HA -0.138 nan 4.420 nan 0.000 0.216 84 P C 1.850 179.177 177.300 0.044 0.000 1.150 84 P CA 1.128 64.278 63.100 0.084 0.000 0.837 84 P CB -0.072 31.669 31.700 0.068 0.000 0.786 85 L N -0.591 120.661 121.223 0.047 0.000 2.056 85 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 85 L C 2.158 179.048 176.870 0.033 0.000 1.078 85 L CA 1.791 56.648 54.840 0.028 0.000 0.749 85 L CB -1.166 40.916 42.059 0.038 0.000 0.901 85 L HN -0.194 nan 8.230 nan 0.000 0.433 86 V N -0.219 119.726 119.914 0.051 0.000 2.407 86 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 86 V C 2.614 178.733 176.094 0.041 0.000 1.055 86 V CA 1.661 63.991 62.300 0.050 0.000 1.049 86 V CB -0.658 31.201 31.823 0.060 0.000 0.662 86 V HN 0.544 nan 8.190 nan 0.000 0.455 87 E N 1.257 121.482 120.200 0.041 0.000 2.085 87 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 87 E C 2.190 178.795 176.600 0.008 0.000 0.994 87 E CA 1.858 58.276 56.400 0.030 0.000 0.801 87 E CB -0.846 28.876 29.700 0.037 0.000 0.743 87 E HN 0.465 nan 8.360 nan 0.000 0.453 88 G N 0.577 109.377 108.800 -0.001 0.000 2.402 88 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.216 88 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.216 88 G C 1.652 176.523 174.900 -0.048 0.000 1.162 88 G CA 0.880 45.963 45.100 -0.029 0.000 0.777 88 G HN 0.308 nan 8.290 nan 0.000 0.539 89 L N -0.033 121.179 121.223 -0.018 0.000 2.012 89 L HA -0.047 4.292 4.340 -0.001 0.000 0.210 89 L C 2.939 179.820 176.870 0.019 0.000 1.073 89 L CA 0.670 55.508 54.840 -0.002 0.000 0.748 89 L CB -0.435 41.668 42.059 0.073 0.000 0.891 89 L HN 0.191 nan 8.230 nan 0.000 0.431 90 L N -0.474 120.773 121.223 0.040 0.000 2.042 90 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 90 L C 2.682 179.551 176.870 -0.003 0.000 1.076 90 L CA 1.063 55.933 54.840 0.050 0.000 0.749 90 L CB -0.575 41.508 42.059 0.039 0.000 0.893 90 L HN 0.221 nan 8.230 nan 0.000 0.432 91 K N 0.175 120.550 120.400 -0.041 0.000 2.209 91 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 91 K C 2.089 178.609 176.600 -0.134 0.000 1.048 91 K CA 1.369 57.616 56.287 -0.066 0.000 0.940 91 K CB -0.420 32.043 32.500 -0.063 0.000 0.729 91 K HN 0.315 nan 8.250 nan 0.000 0.451 92 A N 0.211 122.886 122.820 -0.242 0.000 1.930 92 A HA 0.030 4.350 4.320 -0.001 0.000 0.215 92 A C 0.759 177.965 177.584 -0.629 0.000 1.176 92 A CA 0.586 52.323 52.037 -0.500 0.000 0.632 92 A CB -0.144 18.397 19.000 -0.765 0.000 0.819 92 A HN 0.194 nan 8.150 nan 0.000 0.445 93 F N -0.549 119.362 119.950 -0.065 0.000 2.371 93 F HA 0.329 4.855 4.527 -0.001 0.000 0.343 93 F C -1.831 173.939 175.800 -0.051 0.000 1.150 93 F CA -1.962 55.995 58.000 -0.071 0.000 1.220 93 F CB 1.167 40.107 39.000 -0.100 0.000 1.475 93 F HN 0.078 nan 8.300 nan 0.000 0.521 94 P HA -0.224 nan 4.420 nan 0.000 0.217 94 P C 0.675 178.005 177.300 0.050 0.000 1.151 94 P CA 1.688 64.814 63.100 0.042 0.000 0.849 94 P CB 0.140 31.851 31.700 0.018 0.000 0.787 95 K N -1.204 119.233 120.400 0.063 0.000 2.446 95 K HA 0.345 4.664 4.320 -0.001 0.000 0.203 95 K C 0.443 177.056 176.600 0.023 0.000 1.027 95 K CA -0.398 55.910 56.287 0.035 0.000 1.166 95 K CB 0.258 32.773 32.500 0.025 0.000 0.869 95 K HN 0.077 nan 8.250 nan 0.000 0.504 96 A N 1.529 124.375 122.820 0.044 0.000 2.327 96 A HA 0.342 4.661 4.320 -0.001 0.000 0.283 96 A C -0.098 177.486 177.584 -0.001 0.000 1.127 96 A CA -0.471 51.568 52.037 0.002 0.000 0.810 96 A CB 0.448 19.462 19.000 0.023 0.000 1.066 96 A HN 0.257 nan 8.150 nan 0.000 0.492 97 R N 0.297 120.783 120.500 -0.024 0.000 2.549 97 R HA 0.501 4.841 4.340 -0.001 0.000 0.267 97 R C -0.216 176.077 176.300 -0.012 0.000 1.045 97 R CA -0.396 55.696 56.100 -0.014 0.000 1.115 97 R CB 0.925 31.213 30.300 -0.021 0.000 1.121 97 R HN 0.855 nan 8.270 nan 0.000 0.543 98 Q N 0.330 120.130 119.800 0.000 0.000 2.331 98 Q HA 0.524 4.863 4.340 -0.001 0.000 0.272 98 Q C -1.404 174.601 176.000 0.009 0.000 1.062 98 Q CA -0.713 55.094 55.803 0.007 0.000 0.806 98 Q CB 2.358 31.110 28.738 0.023 0.000 1.312 98 Q HN 0.799 nan 8.270 nan 0.000 0.431 99 G N 0.767 109.568 108.800 0.002 0.000 2.630 99 G HA2 0.691 4.651 3.960 -0.001 0.000 0.296 99 G HA3 0.691 4.651 3.960 -0.001 0.000 0.296 99 G C -1.228 173.676 174.900 0.008 0.000 1.285 99 G CA -0.359 44.739 45.100 -0.004 0.000 0.958 99 G HN 0.839 nan 8.290 nan 0.000 0.479 100 V N -1.587 118.328 119.914 0.003 0.000 2.760 100 V HA 0.788 4.908 4.120 -0.001 0.000 0.309 100 V C -0.884 175.182 176.094 -0.047 0.000 1.077 100 V CA -0.989 61.328 62.300 0.028 0.000 0.910 100 V CB 1.592 33.500 31.823 0.141 0.000 1.008 100 V HN 0.658 nan 8.190 nan 0.000 0.424 101 I N 5.027 125.563 120.570 -0.058 0.000 2.595 101 I HA 0.453 4.623 4.170 -0.001 0.000 0.275 101 I C 0.959 176.966 176.117 -0.182 0.000 1.092 101 I CA -0.458 60.764 61.300 -0.130 0.000 1.145 101 I CB 1.482 39.416 38.000 -0.110 0.000 1.276 101 I HN 0.912 nan 8.210 nan 0.000 0.497 102 G N 4.818 113.440 108.800 -0.297 0.000 2.367 102 G HA2 0.473 4.432 3.960 -0.001 0.000 0.282 102 G HA3 0.473 4.432 3.960 -0.001 0.000 0.282 102 G C 0.001 174.252 174.900 -1.081 0.000 1.140 102 G CA -0.029 44.620 45.100 -0.753 0.000 1.088 102 G HN 0.651 nan 8.290 nan 0.000 0.431 103 A N 2.553 125.096 122.820 -0.461 0.000 2.365 103 A HA 0.868 5.187 4.320 -0.001 0.000 0.318 103 A C -0.060 177.565 177.584 0.067 0.000 1.091 103 A CA -0.625 51.300 52.037 -0.187 0.000 0.763 103 A CB 1.839 20.792 19.000 -0.078 0.000 1.248 103 A HN 0.687 nan 8.150 nan 0.000 0.442 104 S N 0.921 116.745 115.700 0.207 0.000 2.736 104 S HA 0.451 4.921 4.470 -0.001 0.000 0.285 104 S C -0.168 174.562 174.600 0.215 0.000 1.163 104 S CA -0.773 57.575 58.200 0.246 0.000 1.025 104 S CB 1.255 64.654 63.200 0.332 0.000 1.030 104 S HN 0.940 nan 8.310 nan 0.000 0.486 105 R N 0.994 121.589 120.500 0.158 0.000 2.679 105 R HA 0.558 4.897 4.340 -0.001 0.000 0.269 105 R C -0.769 175.608 176.300 0.128 0.000 1.076 105 R CA -0.593 55.599 56.100 0.153 0.000 1.160 105 R CB 0.165 30.522 30.300 0.097 0.000 1.054 105 R HN 0.286 nan 8.270 nan 0.000 0.507 106 V N 2.732 122.722 119.914 0.127 0.000 2.408 106 V HA 0.080 4.200 4.120 -0.001 0.000 0.267 106 V C 0.139 176.275 176.094 0.070 0.000 1.047 106 V CA -0.478 61.865 62.300 0.070 0.000 0.937 106 V CB 0.921 32.776 31.823 0.053 0.000 0.999 106 V HN 0.719 nan 8.190 nan 0.000 0.472 107 E N 4.244 124.485 120.200 0.067 0.000 2.299 107 E HA 0.310 4.659 4.350 -0.001 0.000 0.272 107 E C -0.223 176.424 176.600 0.077 0.000 1.043 107 E CA 0.152 56.605 56.400 0.089 0.000 0.895 107 E CB 1.440 31.210 29.700 0.117 0.000 1.011 107 E HN 0.639 nan 8.360 nan 0.000 0.432 108 V N -0.056 119.908 119.914 0.083 0.000 3.049 108 V HA 0.453 4.572 4.120 -0.001 0.000 0.309 108 V C -0.478 175.658 176.094 0.070 0.000 1.148 108 V CA -1.157 61.182 62.300 0.065 0.000 0.990 108 V CB 2.617 34.472 31.823 0.054 0.000 1.039 108 V HN 0.386 nan 8.190 nan 0.000 0.430 109 D N 2.191 122.622 120.400 0.051 0.000 2.427 109 D HA 0.602 5.242 4.640 -0.001 0.000 0.226 109 D C 0.221 176.540 176.300 0.031 0.000 1.076 109 D CA 0.381 54.407 54.000 0.044 0.000 0.849 109 D CB 1.483 42.301 40.800 0.029 0.000 1.052 109 D HN 1.073 nan 8.370 nan 0.000 0.515 110 G N 2.554 111.372 108.800 0.031 0.000 2.521 110 G HA2 0.200 4.160 3.960 -0.001 0.000 0.323 110 G HA3 0.200 4.160 3.960 -0.001 0.000 0.323 110 G C 0.890 175.797 174.900 0.012 0.000 1.211 110 G CA -0.420 44.692 45.100 0.020 0.000 0.979 110 G HN 0.384 nan 8.290 nan 0.000 0.490 111 K N -0.364 120.040 120.400 0.007 0.000 2.025 111 K HA 0.000 4.320 4.320 -0.001 0.000 0.207 111 K C 0.716 177.315 176.600 -0.002 0.000 1.049 111 K CA 1.152 57.441 56.287 0.003 0.000 0.933 111 K CB 0.029 32.529 32.500 0.001 0.000 0.714 111 K HN 0.612 nan 8.250 nan 0.000 0.438 112 E N -0.101 120.095 120.200 -0.006 0.000 2.446 112 E HA 0.220 4.569 4.350 -0.001 0.000 0.251 112 E C -0.800 175.787 176.600 -0.022 0.000 1.087 112 E CA -0.777 55.614 56.400 -0.016 0.000 0.937 112 E CB 1.103 30.789 29.700 -0.024 0.000 1.254 112 E HN -0.246 nan 8.360 nan 0.000 0.479 113 V N 2.539 122.428 119.914 -0.042 0.000 2.479 113 V HA 0.145 4.264 4.120 -0.001 0.000 0.281 113 V C -2.059 173.979 176.094 -0.093 0.000 1.031 113 V CA -1.315 60.948 62.300 -0.061 0.000 1.038 113 V CB -0.040 31.731 31.823 -0.087 0.000 0.981 113 V HN 0.524 nan 8.190 nan 0.000 0.478 114 P HA 0.184 nan 4.420 nan 0.000 0.268 114 P C 0.245 177.448 177.300 -0.161 0.000 1.208 114 P CA -0.075 62.985 63.100 -0.068 0.000 0.777 114 P CB 0.717 32.408 31.700 -0.016 0.000 0.875 115 K N 0.659 120.999 120.400 -0.100 0.000 2.425 115 K HA 0.118 4.438 4.320 -0.001 0.000 0.201 115 K C -0.042 176.655 176.600 0.163 0.000 1.128 115 K CA 0.227 56.455 56.287 -0.098 0.000 1.000 115 K CB 0.532 33.012 32.500 -0.032 0.000 0.961 115 K HN 0.635 nan 8.250 nan 0.000 0.555 116 D N -0.338 120.120 120.400 0.096 0.000 2.706 116 D HA 0.147 4.786 4.640 -0.001 0.000 0.225 116 D C -0.784 175.562 176.300 0.076 0.000 1.241 116 D CA -0.529 53.536 54.000 0.109 0.000 0.784 116 D CB 1.309 42.166 40.800 0.096 0.000 1.521 116 D HN -0.274 nan 8.370 nan 0.000 0.461 117 M N 0.654 120.301 119.600 0.079 0.000 2.761 117 M HA 0.350 4.830 4.480 -0.001 0.000 0.305 117 M C -0.959 175.400 176.300 0.098 0.000 1.235 117 M CA -0.527 54.822 55.300 0.081 0.000 0.850 117 M CB 1.454 34.098 32.600 0.073 0.000 1.744 117 M HN 0.286 nan 8.290 nan 0.000 0.480 118 D N 1.703 122.188 120.400 0.141 0.000 2.317 118 D HA 0.460 5.099 4.640 -0.001 0.000 0.234 118 D C -0.743 175.732 176.300 0.293 0.000 1.112 118 D CA -0.067 54.057 54.000 0.207 0.000 0.840 118 D CB 1.450 42.456 40.800 0.344 0.000 1.078 118 D HN 0.131 nan 8.370 nan 0.000 0.486 119 V N 3.162 123.172 119.914 0.161 0.000 2.513 119 V HA 0.361 4.480 4.120 -0.001 0.000 0.299 119 V C -0.831 175.324 176.094 0.102 0.000 1.035 119 V CA -0.746 61.678 62.300 0.207 0.000 0.889 119 V CB 1.136 33.013 31.823 0.090 0.000 0.988 119 V HN 0.346 nan 8.190 nan 0.000 0.440 120 Y N 3.447 123.781 120.300 0.057 0.000 2.409 120 Y HA 0.582 5.132 4.550 -0.001 0.000 0.343 120 Y C -0.020 175.897 175.900 0.029 0.000 0.973 120 Y CA -1.512 56.623 58.100 0.058 0.000 1.064 120 Y CB 1.721 40.237 38.460 0.094 0.000 1.207 120 Y HN 0.341 nan 8.280 nan 0.000 0.452 121 I N 4.693 125.316 120.570 0.089 0.000 2.301 121 I HA 0.039 4.209 4.170 -0.001 0.000 0.292 121 I C 0.282 176.425 176.117 0.043 0.000 1.046 121 I CA -0.703 60.570 61.300 -0.044 0.000 1.282 121 I CB -0.027 37.929 38.000 -0.072 0.000 1.409 121 I HN 0.777 nan 8.210 nan 0.000 0.484 122 Y N 5.751 126.133 120.300 0.136 0.000 2.448 122 Y HA 0.203 4.753 4.550 -0.001 0.000 0.289 122 Y C 0.105 176.125 175.900 0.200 0.000 1.114 122 Y CA -0.363 57.824 58.100 0.145 0.000 1.235 122 Y CB -0.307 38.226 38.460 0.122 0.000 1.045 122 Y HN 0.411 nan 8.280 nan 0.000 0.554 123 Y N 1.440 121.721 120.300 -0.031 0.000 2.479 123 Y HA 0.550 5.100 4.550 -0.001 0.000 0.338 123 Y C -1.422 174.441 175.900 -0.061 0.000 1.055 123 Y CA -2.363 55.765 58.100 0.047 0.000 1.023 123 Y CB 1.637 40.208 38.460 0.186 0.000 1.287 123 Y HN -0.017 nan 8.280 nan 0.000 0.447 124 K N 5.151 125.129 120.400 -0.703 0.000 2.507 124 K HA 0.595 4.914 4.320 -0.001 0.000 0.251 124 K C -2.030 174.166 176.600 -0.673 0.000 0.943 124 K CA -0.858 55.101 56.287 -0.546 0.000 0.794 124 K CB 1.377 33.714 32.500 -0.271 0.000 1.188 124 K HN 0.540 nan 8.250 nan 0.000 0.428 125 K N 5.895 126.002 120.400 -0.488 0.000 2.729 125 K HA 0.319 4.638 4.320 -0.001 0.000 0.269 125 K C -1.471 175.048 176.600 -0.136 0.000 1.065 125 K CA -0.481 55.629 56.287 -0.295 0.000 1.000 125 K CB 0.407 32.753 32.500 -0.256 0.000 1.283 125 K HN 0.653 nan 8.250 nan 0.000 0.491 126 I N 0.668 121.178 120.570 -0.101 0.000 2.785 126 I HA 0.785 4.955 4.170 -0.001 0.000 0.302 126 I C -2.116 173.976 176.117 -0.043 0.000 1.069 126 I CA -2.339 58.924 61.300 -0.062 0.000 1.045 126 I CB 1.641 39.601 38.000 -0.066 0.000 1.236 126 I HN 0.357 nan 8.210 nan 0.000 0.429 127 P HA 0.178 nan 4.420 nan 0.000 0.312 127 P C -1.223 176.060 177.300 -0.028 0.000 1.307 127 P CA -0.191 62.895 63.100 -0.024 0.000 0.738 127 P CB 0.253 31.940 31.700 -0.021 0.000 1.422 128 D N 0.064 120.449 120.400 -0.024 0.000 2.365 128 D HA 0.163 4.803 4.640 -0.001 0.000 0.237 128 D C -0.541 175.742 176.300 -0.027 0.000 1.190 128 D CA -0.064 53.921 54.000 -0.024 0.000 0.867 128 D CB -0.610 40.178 40.800 -0.020 0.000 1.050 128 D HN 0.126 nan 8.370 nan 0.000 0.491 129 I N 4.902 125.455 120.570 -0.028 0.000 2.278 129 I HA 0.161 4.330 4.170 -0.001 0.000 0.296 129 I C 0.719 176.820 176.117 -0.026 0.000 1.121 129 I CA -0.495 60.787 61.300 -0.029 0.000 1.267 129 I CB 0.291 38.273 38.000 -0.029 0.000 1.447 129 I HN 0.094 nan 8.210 nan 0.000 0.509 130 R N 5.488 125.972 120.500 -0.027 0.000 2.413 130 R HA 0.313 4.653 4.340 -0.001 0.000 0.333 130 R C 0.501 176.786 176.300 -0.024 0.000 1.074 130 R CA -0.361 55.724 56.100 -0.024 0.000 0.982 130 R CB 0.277 30.562 30.300 -0.024 0.000 0.981 130 R HN 0.706 nan 8.270 nan 0.000 0.452 131 A N 3.167 125.973 122.820 -0.023 0.000 2.587 131 A HA -0.055 4.264 4.320 -0.001 0.000 0.233 131 A C 0.685 178.255 177.584 -0.025 0.000 1.049 131 A CA 0.375 52.397 52.037 -0.025 0.000 0.754 131 A CB 0.018 19.002 19.000 -0.026 0.000 0.977 131 A HN 0.975 nan 8.150 nan 0.000 0.509 132 K N -0.382 120.002 120.400 -0.026 0.000 3.495 132 K HA -0.233 4.086 4.320 -0.001 0.000 0.315 132 K C 0.705 177.294 176.600 -0.019 0.000 1.301 132 K CA 1.361 57.634 56.287 -0.024 0.000 0.985 132 K CB -1.650 30.835 32.500 -0.025 0.000 1.244 132 K HN 0.486 nan 8.250 nan 0.000 0.433 133 V N -0.143 119.759 119.914 -0.021 0.000 3.090 133 V HA 0.039 4.159 4.120 -0.001 0.000 0.237 133 V C 0.534 176.611 176.094 -0.029 0.000 1.209 133 V CA 0.438 62.724 62.300 -0.023 0.000 1.209 133 V CB 0.360 32.169 31.823 -0.023 0.000 0.971 133 V HN 0.152 nan 8.190 nan 0.000 0.477 134 D N 2.026 122.407 120.400 -0.031 0.000 2.304 134 D HA 0.210 4.849 4.640 -0.001 0.000 0.250 134 D C -0.377 175.900 176.300 -0.038 0.000 1.107 134 D CA 0.089 54.062 54.000 -0.044 0.000 0.885 134 D CB 0.582 41.355 40.800 -0.045 0.000 1.192 134 D HN 0.221 nan 8.370 nan 0.000 0.436 135 N N 1.539 120.197 118.700 -0.070 0.000 2.462 135 N HA 0.150 4.890 4.740 -0.001 0.000 0.242 135 N C -0.576 174.885 175.510 -0.081 0.000 1.010 135 N CA -0.289 52.729 53.050 -0.053 0.000 0.939 135 N CB 1.629 40.036 38.487 -0.134 0.000 1.127 135 N HN 0.101 nan 8.380 nan 0.000 0.509 136 V N 4.006 123.917 119.914 -0.004 0.000 2.465 136 V HA 0.391 4.510 4.120 -0.001 0.000 0.279 136 V C 0.580 176.680 176.094 0.009 0.000 1.045 136 V CA -0.455 61.832 62.300 -0.021 0.000 0.938 136 V CB 1.073 32.894 31.823 -0.003 0.000 0.986 136 V HN 0.439 nan 8.190 nan 0.000 0.467 137 I N 6.085 126.622 120.570 -0.055 0.000 2.382 137 I HA 0.471 4.641 4.170 -0.001 0.000 0.286 137 I C -0.511 175.603 176.117 -0.007 0.000 1.002 137 I CA -0.264 61.016 61.300 -0.034 0.000 1.135 137 I CB 1.521 39.438 38.000 -0.139 0.000 1.288 137 I HN 0.415 nan 8.210 nan 0.000 0.448 138 I N 5.700 126.285 120.570 0.024 0.000 2.336 138 I HA 0.595 4.764 4.170 -0.001 0.000 0.292 138 I C 0.269 176.409 176.117 0.038 0.000 0.991 138 I CA -0.425 60.886 61.300 0.019 0.000 1.227 138 I CB 1.675 39.679 38.000 0.006 0.000 1.366 138 I HN 0.583 nan 8.210 nan 0.000 0.466 139 A N 4.602 127.445 122.820 0.038 0.000 2.330 139 A HA 0.738 5.057 4.320 -0.001 0.000 0.327 139 A C -1.106 176.512 177.584 0.058 0.000 1.155 139 A CA -0.335 51.732 52.037 0.051 0.000 0.803 139 A CB 1.276 20.306 19.000 0.049 0.000 1.208 139 A HN 0.687 nan 8.150 nan 0.000 0.477 140 D N 2.092 122.532 120.400 0.065 0.000 2.688 140 D HA 0.390 5.029 4.640 -0.001 0.000 0.210 140 D C -2.374 173.970 176.300 0.074 0.000 1.333 140 D CA -0.970 53.072 54.000 0.070 0.000 0.920 140 D CB 1.998 42.835 40.800 0.060 0.000 1.554 140 D HN 0.081 nan 8.370 nan 0.000 0.579 141 P HA -0.088 nan 4.420 nan 0.000 0.216 141 P C 0.128 177.476 177.300 0.079 0.000 1.154 141 P CA 1.313 64.461 63.100 0.080 0.000 0.865 141 P CB 0.196 31.960 31.700 0.106 0.000 0.789 142 M N -0.937 118.707 119.600 0.074 0.000 2.393 142 M HA 0.361 4.840 4.480 -0.001 0.000 0.316 142 M C -0.490 175.837 176.300 0.043 0.000 1.087 142 M CA -0.637 54.698 55.300 0.058 0.000 0.937 142 M CB 2.191 34.818 32.600 0.046 0.000 1.668 142 M HN -0.221 nan 8.290 nan 0.000 0.438 143 I N 1.727 122.323 120.570 0.043 0.000 2.466 143 I HA 0.428 4.597 4.170 -0.001 0.000 0.279 143 I C 0.584 176.728 176.117 0.045 0.000 1.033 143 I CA -0.244 61.080 61.300 0.040 0.000 1.123 143 I CB 1.669 39.695 38.000 0.043 0.000 1.237 143 I HN 0.880 nan 8.210 nan 0.000 0.460 144 A N 3.982 126.824 122.820 0.036 0.000 2.054 144 A HA 0.032 4.351 4.320 -0.001 0.000 0.221 144 A C 1.853 179.528 177.584 0.151 0.000 1.587 144 A CA 1.227 53.298 52.037 0.057 0.000 0.664 144 A CB -0.510 18.478 19.000 -0.020 0.000 1.248 144 A HN 0.599 nan 8.150 nan 0.000 0.527 145 T N -3.678 110.962 114.554 0.144 0.000 3.107 145 T HA 0.452 4.802 4.350 -0.001 0.000 0.249 145 T C 1.039 175.836 174.700 0.160 0.000 1.096 145 T CA 1.157 63.422 62.100 0.276 0.000 1.012 145 T CB 0.348 69.335 68.868 0.199 0.000 0.977 145 T HN 1.885 nan 8.240 nan 0.000 0.527 146 A N 0.643 123.508 122.820 0.075 0.000 3.420 146 A HA -0.270 4.049 4.320 -0.001 0.000 0.269 146 A C 1.933 179.540 177.584 0.038 0.000 1.122 146 A CA 1.440 53.492 52.037 0.026 0.000 1.023 146 A CB -2.642 16.334 19.000 -0.040 0.000 1.099 146 A HN 0.606 nan 8.150 nan 0.000 0.860 147 S N -0.888 114.848 115.700 0.060 0.000 2.370 147 S HA -0.163 4.306 4.470 -0.001 0.000 0.226 147 S C 1.909 176.536 174.600 0.045 0.000 1.033 147 S CA 2.131 60.366 58.200 0.057 0.000 1.011 147 S CB -0.442 62.800 63.200 0.070 0.000 0.852 147 S HN 0.862 nan 8.310 nan 0.000 0.457 148 T N 2.452 117.033 114.554 0.044 0.000 2.701 148 T HA 0.004 4.353 4.350 -0.001 0.000 0.263 148 T C 1.904 176.619 174.700 0.024 0.000 1.040 148 T CA 1.058 63.182 62.100 0.039 0.000 1.147 148 T CB -0.267 68.627 68.868 0.044 0.000 0.865 148 T HN 0.185 nan 8.240 nan 0.000 0.426 149 M N 0.953 120.568 119.600 0.024 0.000 2.108 149 M HA 0.009 4.488 4.480 -0.001 0.000 0.261 149 M C 2.305 178.609 176.300 0.007 0.000 1.066 149 M CA 1.378 56.684 55.300 0.011 0.000 1.107 149 M CB -1.422 31.186 32.600 0.014 0.000 1.356 149 M HN 0.253 nan 8.290 nan 0.000 0.406 150 L N -0.728 120.515 121.223 0.034 0.000 2.046 150 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 150 L C 2.500 179.395 176.870 0.043 0.000 1.077 150 L CA 1.148 56.031 54.840 0.070 0.000 0.747 150 L CB -0.783 41.327 42.059 0.086 0.000 0.896 150 L HN 0.201 nan 8.230 nan 0.000 0.432 151 K N 0.187 120.598 120.400 0.019 0.000 2.057 151 K HA -0.129 4.191 4.320 -0.001 0.000 0.207 151 K C 1.830 178.417 176.600 -0.021 0.000 1.049 151 K CA 1.377 57.662 56.287 -0.004 0.000 0.931 151 K CB -0.420 32.071 32.500 -0.015 0.000 0.714 151 K HN 0.060 nan 8.250 nan 0.000 0.440 152 V N 0.831 120.728 119.914 -0.028 0.000 2.270 152 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 152 V C 2.301 178.358 176.094 -0.061 0.000 1.043 152 V CA 1.725 63.998 62.300 -0.046 0.000 1.014 152 V CB -0.444 31.354 31.823 -0.041 0.000 0.645 152 V HN 0.255 nan 8.190 nan 0.000 0.447 153 L N -0.005 121.167 121.223 -0.085 0.000 2.127 153 L HA -0.240 4.099 4.340 -0.001 0.000 0.211 153 L C 2.574 179.371 176.870 -0.121 0.000 1.089 153 L CA 1.852 56.586 54.840 -0.178 0.000 0.757 153 L CB -0.632 41.214 42.059 -0.354 0.000 0.899 153 L HN 0.452 nan 8.230 nan 0.000 0.434 154 E N 0.722 120.910 120.200 -0.020 0.000 2.284 154 E HA -0.277 4.072 4.350 -0.001 0.000 0.200 154 E C 1.398 178.007 176.600 0.014 0.000 1.008 154 E CA 1.731 58.157 56.400 0.044 0.000 0.829 154 E CB 0.194 29.916 29.700 0.037 0.000 0.744 154 E HN 0.739 nan 8.360 nan 0.000 0.491 155 E N -2.042 118.145 120.200 -0.022 0.000 2.676 155 E HA 0.056 4.406 4.350 -0.001 0.000 0.225 155 E C 1.303 177.882 176.600 -0.035 0.000 0.944 155 E CA 0.020 56.406 56.400 -0.024 0.000 1.156 155 E CB 0.524 30.205 29.700 -0.031 0.000 1.117 155 E HN 0.032 nan 8.360 nan 0.000 0.523 156 V N 0.861 120.744 119.914 -0.051 0.000 2.649 156 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 156 V C 2.221 178.297 176.094 -0.031 0.000 1.054 156 V CA 1.113 63.385 62.300 -0.048 0.000 1.073 156 V CB 0.334 32.120 31.823 -0.061 0.000 0.699 156 V HN 0.202 nan 8.190 nan 0.000 0.463 157 V N 0.152 120.044 119.914 -0.036 0.000 2.407 157 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 157 V C 2.431 178.533 176.094 0.013 0.000 1.055 157 V CA 1.893 64.201 62.300 0.012 0.000 1.049 157 V CB -0.802 31.053 31.823 0.052 0.000 0.662 157 V HN 0.554 nan 8.190 nan 0.000 0.455 158 K N 0.770 121.174 120.400 0.007 0.000 2.059 158 K HA -0.237 4.083 4.320 -0.001 0.000 0.212 158 K C 2.160 178.753 176.600 -0.011 0.000 1.050 158 K CA 1.797 58.085 56.287 0.001 0.000 0.927 158 K CB -0.516 31.980 32.500 -0.005 0.000 0.714 158 K HN 0.497 nan 8.250 nan 0.000 0.447 159 A N 1.441 124.252 122.820 -0.016 0.000 2.216 159 A HA -0.151 4.168 4.320 -0.001 0.000 0.214 159 A C 0.524 178.095 177.584 -0.022 0.000 1.160 159 A CA 0.865 52.890 52.037 -0.020 0.000 0.725 159 A CB -0.732 18.254 19.000 -0.022 0.000 0.784 159 A HN 0.613 nan 8.150 nan 0.000 0.472 160 N N -1.197 117.489 118.700 -0.023 0.000 2.642 160 N HA -0.111 4.628 4.740 -0.001 0.000 0.269 160 N C -2.783 172.708 175.510 -0.031 0.000 1.073 160 N CA 0.508 53.535 53.050 -0.040 0.000 0.748 160 N CB -0.784 37.673 38.487 -0.049 0.000 0.894 160 N HN 0.264 nan 8.380 nan 0.000 0.548 161 P HA 0.068 nan 4.420 nan 0.000 0.274 161 P C 0.638 177.938 177.300 0.001 0.000 1.256 161 P CA -0.511 62.587 63.100 -0.002 0.000 0.795 161 P CB 0.667 32.377 31.700 0.017 0.000 1.038 162 K N 0.471 120.873 120.400 0.004 0.000 2.026 162 K HA -0.088 4.231 4.320 -0.001 0.000 0.208 162 K C 0.297 176.925 176.600 0.047 0.000 1.048 162 K CA 1.448 57.741 56.287 0.010 0.000 0.929 162 K CB 0.147 32.648 32.500 0.003 0.000 0.713 162 K HN 0.326 nan 8.250 nan 0.000 0.439 163 R N -0.652 119.888 120.500 0.066 0.000 2.764 163 R HA 0.487 4.826 4.340 -0.001 0.000 0.270 163 R C -1.149 175.227 176.300 0.128 0.000 1.014 163 R CA -0.787 55.375 56.100 0.103 0.000 0.904 163 R CB 1.830 32.130 30.300 -0.001 0.000 1.236 163 R HN 0.010 nan 8.270 nan 0.000 0.466 164 I N 2.115 122.766 120.570 0.135 0.000 2.497 164 I HA 0.308 4.478 4.170 -0.001 0.000 0.284 164 I C -1.360 174.799 176.117 0.070 0.000 1.060 164 I CA -0.638 60.733 61.300 0.118 0.000 1.071 164 I CB 1.381 39.440 38.000 0.099 0.000 1.216 164 I HN 0.415 nan 8.210 nan 0.000 0.442 165 Y N 6.175 126.480 120.300 0.009 0.000 2.361 165 Y HA 0.584 5.133 4.550 -0.001 0.000 0.332 165 Y C 0.163 176.086 175.900 0.038 0.000 1.101 165 Y CA -0.568 57.560 58.100 0.048 0.000 1.137 165 Y CB 1.659 40.054 38.460 -0.108 0.000 1.207 165 Y HN 0.320 nan 8.280 nan 0.000 0.463 166 I N 3.332 124.056 120.570 0.258 0.000 2.474 166 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 166 I C -1.149 175.100 176.117 0.219 0.000 1.005 166 I CA -1.010 60.391 61.300 0.169 0.000 1.113 166 I CB 1.718 39.785 38.000 0.111 0.000 1.289 166 I HN 0.214 nan 8.210 nan 0.000 0.436 167 V N 4.817 124.819 119.914 0.147 0.000 2.531 167 V HA 0.616 4.736 4.120 -0.001 0.000 0.301 167 V C -0.309 175.856 176.094 0.119 0.000 1.034 167 V CA -0.389 62.002 62.300 0.151 0.000 0.865 167 V CB 1.768 33.641 31.823 0.083 0.000 0.995 167 V HN 0.899 nan 8.190 nan 0.000 0.424 168 S N 4.285 120.064 115.700 0.131 0.000 2.607 168 S HA 0.659 5.128 4.470 -0.001 0.000 0.273 168 S C 0.165 174.821 174.600 0.094 0.000 1.148 168 S CA -0.830 57.429 58.200 0.098 0.000 0.833 168 S CB 1.906 65.160 63.200 0.090 0.000 1.130 168 S HN 0.260 nan 8.310 nan 0.000 0.470 169 I N 0.344 120.956 120.570 0.071 0.000 2.429 169 I HA 0.357 4.527 4.170 -0.001 0.000 0.247 169 I C 0.549 176.705 176.117 0.065 0.000 1.099 169 I CA 0.969 62.303 61.300 0.057 0.000 1.422 169 I CB -0.859 37.159 38.000 0.029 0.000 1.112 169 I HN 0.583 nan 8.210 nan 0.000 0.430 170 I N -0.072 120.538 120.570 0.068 0.000 2.619 170 I HA 0.292 4.461 4.170 -0.001 0.000 0.292 170 I C -0.709 175.447 176.117 0.064 0.000 1.100 170 I CA -0.213 61.126 61.300 0.066 0.000 1.043 170 I CB 2.276 40.316 38.000 0.067 0.000 1.239 170 I HN -0.139 nan 8.210 nan 0.000 0.420 171 S N 2.579 118.316 115.700 0.060 0.000 2.536 171 S HA 0.479 4.948 4.470 -0.001 0.000 0.287 171 S C -0.362 174.271 174.600 0.056 0.000 1.101 171 S CA -0.778 57.456 58.200 0.056 0.000 0.950 171 S CB 2.006 65.237 63.200 0.052 0.000 1.056 171 S HN 0.736 nan 8.310 nan 0.000 0.481 172 S N 0.798 116.538 115.700 0.067 0.000 2.592 172 S HA 0.246 4.716 4.470 -0.001 0.000 0.271 172 S C 0.974 175.623 174.600 0.081 0.000 1.326 172 S CA -0.501 57.749 58.200 0.085 0.000 1.024 172 S CB 0.850 64.124 63.200 0.123 0.000 0.921 172 S HN 0.859 nan 8.310 nan 0.000 0.527 173 E N 0.946 121.195 120.200 0.081 0.000 2.130 173 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 173 E C 1.486 178.137 176.600 0.085 0.000 0.998 173 E CA 1.489 57.928 56.400 0.065 0.000 0.806 173 E CB -0.283 29.456 29.700 0.063 0.000 0.738 173 E HN 0.891 nan 8.360 nan 0.000 0.459 174 Y N 0.459 120.762 120.300 0.005 0.000 2.114 174 Y HA -0.117 4.432 4.550 -0.001 0.000 0.284 174 Y C 2.136 178.039 175.900 0.004 0.000 1.143 174 Y CA 2.152 60.254 58.100 0.003 0.000 1.135 174 Y CB -0.869 37.594 38.460 0.006 0.000 0.980 174 Y HN 0.070 nan 8.280 nan 0.000 0.499 175 G N -0.302 108.468 108.800 -0.051 0.000 2.433 175 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.216 175 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.216 175 G C 1.750 176.566 174.900 -0.140 0.000 1.186 175 G CA 1.645 46.661 45.100 -0.140 0.000 0.779 175 G HN 0.372 nan 8.290 nan 0.000 0.543 176 V N 1.663 121.538 119.914 -0.066 0.000 2.282 176 V HA -0.277 3.843 4.120 -0.001 0.000 0.249 176 V C 2.609 178.647 176.094 -0.093 0.000 1.057 176 V CA 2.309 64.576 62.300 -0.055 0.000 1.032 176 V CB -0.700 31.107 31.823 -0.026 0.000 0.645 176 V HN 0.539 nan 8.190 nan 0.000 0.447 177 N N 0.467 119.098 118.700 -0.116 0.000 2.058 177 N HA -0.224 4.516 4.740 -0.001 0.000 0.191 177 N C 1.870 177.273 175.510 -0.179 0.000 1.037 177 N CA 1.940 54.913 53.050 -0.128 0.000 0.848 177 N CB -0.319 38.105 38.487 -0.106 0.000 1.021 177 N HN 0.421 nan 8.380 nan 0.000 0.422 178 K N -0.217 120.002 120.400 -0.302 0.000 2.103 178 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 178 K C 1.931 178.428 176.600 -0.171 0.000 1.048 178 K CA 1.293 57.396 56.287 -0.307 0.000 0.930 178 K CB -0.128 32.067 32.500 -0.508 0.000 0.716 178 K HN 0.285 nan 8.250 nan 0.000 0.444 179 I N 0.654 121.152 120.570 -0.120 0.000 2.162 179 I HA -0.263 3.907 4.170 -0.001 0.000 0.238 179 I C 2.067 178.163 176.117 -0.035 0.000 1.076 179 I CA 0.960 62.245 61.300 -0.026 0.000 1.353 179 I CB -0.184 37.812 38.000 -0.008 0.000 1.063 179 I HN 0.125 nan 8.210 nan 0.000 0.408 180 L N 0.696 121.875 121.223 -0.072 0.000 2.353 180 L HA -0.158 4.181 4.340 -0.001 0.000 0.220 180 L C 2.551 179.362 176.870 -0.098 0.000 1.133 180 L CA 1.268 56.054 54.840 -0.091 0.000 0.798 180 L CB -0.577 41.426 42.059 -0.092 0.000 0.922 180 L HN 0.396 nan 8.230 nan 0.000 0.445 181 S N -1.015 114.620 115.700 -0.109 0.000 2.478 181 S HA -0.088 4.381 4.470 -0.001 0.000 0.222 181 S C 1.862 176.374 174.600 -0.148 0.000 1.008 181 S CA 0.323 58.458 58.200 -0.109 0.000 0.928 181 S CB 0.145 63.284 63.200 -0.103 0.000 0.781 181 S HN 0.223 nan 8.310 nan 0.000 0.518 182 K N 0.925 121.193 120.400 -0.220 0.000 2.242 182 K HA 0.210 4.530 4.320 -0.001 0.000 0.200 182 K C -0.573 175.663 176.600 -0.606 0.000 1.050 182 K CA 0.515 56.537 56.287 -0.442 0.000 0.981 182 K CB -0.033 32.131 32.500 -0.560 0.000 0.795 182 K HN 0.534 nan 8.250 nan 0.000 0.477 183 Y N -0.241 119.982 120.300 -0.128 0.000 2.535 183 Y HA 0.322 4.871 4.550 -0.001 0.000 0.351 183 Y C -2.195 173.426 175.900 -0.466 0.000 1.050 183 Y CA -2.192 55.720 58.100 -0.313 0.000 1.168 183 Y CB 1.663 39.776 38.460 -0.580 0.000 1.116 183 Y HN 0.040 nan 8.280 nan 0.000 0.654 184 P HA -0.215 nan 4.420 nan 0.000 0.220 184 P C 1.167 178.431 177.300 -0.060 0.000 1.144 184 P CA 1.577 64.647 63.100 -0.049 0.000 0.800 184 P CB -0.148 31.570 31.700 0.032 0.000 0.772 185 F N -2.703 117.257 119.950 0.017 0.000 2.780 185 F HA 0.211 4.738 4.527 -0.001 0.000 0.299 185 F C 0.831 176.626 175.800 -0.008 0.000 1.146 185 F CA -0.530 57.463 58.000 -0.010 0.000 1.428 185 F CB -1.109 37.913 39.000 0.036 0.000 1.115 185 F HN -0.262 nan 8.300 nan 0.000 0.583 186 I N 1.224 121.451 120.570 -0.571 0.000 2.648 186 I HA -0.069 4.100 4.170 -0.001 0.000 0.284 186 I C -0.605 175.449 176.117 -0.104 0.000 1.153 186 I CA -0.153 60.963 61.300 -0.307 0.000 1.426 186 I CB 0.354 38.141 38.000 -0.356 0.000 1.381 186 I HN 0.027 nan 8.210 nan 0.000 0.571 187 Y N 6.422 126.620 120.300 -0.171 0.000 2.535 187 Y HA 0.240 4.789 4.550 -0.001 0.000 0.349 187 Y C -0.013 176.007 175.900 0.200 0.000 0.992 187 Y CA -0.792 57.293 58.100 -0.025 0.000 1.248 187 Y CB 0.840 39.053 38.460 -0.413 0.000 1.124 187 Y HN 0.346 nan 8.280 nan 0.000 0.520 188 L N 5.565 126.963 121.223 0.291 0.000 2.255 188 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 188 L C -1.545 175.518 176.870 0.320 0.000 1.046 188 L CA -0.684 54.323 54.840 0.278 0.000 0.816 188 L CB -0.527 41.594 42.059 0.104 0.000 1.197 188 L HN 0.239 nan 8.230 nan 0.000 0.427 189 F N 3.592 123.668 119.950 0.209 0.000 2.436 189 F HA 0.724 5.250 4.527 -0.001 0.000 0.340 189 F C 0.708 176.591 175.800 0.138 0.000 1.113 189 F CA -0.291 57.831 58.000 0.204 0.000 1.022 189 F CB 2.033 41.135 39.000 0.169 0.000 1.128 189 F HN 0.516 nan 8.300 nan 0.000 0.466 190 T N 1.975 116.677 114.554 0.247 0.000 2.889 190 T HA 0.387 4.737 4.350 -0.001 0.000 0.315 190 T C 0.227 175.008 174.700 0.135 0.000 1.291 190 T CA -0.478 61.721 62.100 0.166 0.000 1.028 190 T CB 1.441 70.375 68.868 0.111 0.000 1.235 190 T HN 0.221 nan 8.240 nan 0.000 0.491 191 V N 1.701 121.681 119.914 0.109 0.000 2.649 191 V HA 0.521 4.641 4.120 -0.001 0.000 0.248 191 V C 1.016 177.151 176.094 0.068 0.000 1.054 191 V CA 1.327 63.681 62.300 0.090 0.000 1.073 191 V CB -0.220 31.647 31.823 0.073 0.000 0.699 191 V HN 0.984 nan 8.190 nan 0.000 0.463 192 A N -0.474 122.383 122.820 0.062 0.000 2.604 192 A HA 0.756 5.075 4.320 -0.001 0.000 0.295 192 A C -1.276 176.336 177.584 0.047 0.000 1.067 192 A CA -0.456 51.611 52.037 0.049 0.000 0.683 192 A CB 1.367 20.394 19.000 0.045 0.000 1.281 192 A HN 0.122 nan 8.150 nan 0.000 0.407 193 I N 2.309 122.901 120.570 0.038 0.000 2.382 193 I HA 0.274 4.444 4.170 -0.001 0.000 0.285 193 I C -0.989 175.150 176.117 0.038 0.000 1.007 193 I CA -0.612 60.710 61.300 0.037 0.000 1.142 193 I CB 1.538 39.553 38.000 0.025 0.000 1.289 193 I HN 0.515 nan 8.210 nan 0.000 0.453 194 D N 8.547 128.974 120.400 0.045 0.000 2.283 194 D HA 0.205 4.844 4.640 -0.001 0.000 0.248 194 D C -1.267 175.062 176.300 0.047 0.000 1.072 194 D CA -1.765 52.261 54.000 0.045 0.000 0.929 194 D CB 1.426 42.257 40.800 0.050 0.000 1.182 194 D HN 0.266 nan 8.370 nan 0.000 0.433 195 P HA -0.136 nan 4.420 nan 0.000 0.214 195 P C 0.071 177.398 177.300 0.045 0.000 1.162 195 P CA 1.430 64.554 63.100 0.040 0.000 0.879 195 P CB 0.527 32.245 31.700 0.030 0.000 0.786 196 E N -1.119 119.106 120.200 0.042 0.000 2.423 196 E HA 0.634 4.984 4.350 -0.001 0.000 0.269 196 E C -0.882 175.743 176.600 0.041 0.000 0.948 196 E CA -1.114 55.308 56.400 0.035 0.000 0.802 196 E CB 1.476 31.189 29.700 0.021 0.000 1.339 196 E HN -0.068 nan 8.360 nan 0.000 0.445 197 L N 1.265 122.502 121.223 0.024 0.000 2.319 197 L HA 0.458 4.797 4.340 -0.001 0.000 0.267 197 L C -0.209 176.679 176.870 0.030 0.000 1.011 197 L CA -1.162 53.698 54.840 0.033 0.000 0.818 197 L CB 1.607 43.668 42.059 0.003 0.000 1.316 197 L HN 0.698 nan 8.230 nan 0.000 0.432 198 N N -0.626 118.114 118.700 0.067 0.000 2.566 198 N HA 0.200 4.939 4.740 -0.001 0.000 0.299 198 N C 0.233 175.773 175.510 0.051 0.000 1.277 198 N CA -0.760 52.323 53.050 0.055 0.000 0.965 198 N CB 0.169 38.697 38.487 0.069 0.000 1.142 198 N HN 0.380 nan 8.380 nan 0.000 0.596 199 N N -0.380 118.343 118.700 0.039 0.000 2.364 199 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 199 N C 0.379 175.926 175.510 0.062 0.000 1.022 199 N CA 0.933 54.002 53.050 0.032 0.000 0.883 199 N CB -0.038 38.460 38.487 0.019 0.000 0.965 199 N HN 0.595 nan 8.380 nan 0.000 0.438 200 K N -0.234 120.234 120.400 0.114 0.000 2.393 200 K HA 0.146 4.466 4.320 -0.001 0.000 0.193 200 K C 0.691 177.432 176.600 0.234 0.000 1.026 200 K CA 0.312 56.710 56.287 0.184 0.000 1.064 200 K CB 0.599 33.225 32.500 0.210 0.000 0.833 200 K HN 0.143 nan 8.250 nan 0.000 0.521 201 G N 1.204 110.104 108.800 0.166 0.000 2.164 201 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.212 201 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.212 201 G C -0.736 174.130 174.900 -0.057 0.000 1.031 201 G CA -0.466 44.661 45.100 0.045 0.000 0.730 201 G HN 0.161 nan 8.290 nan 0.000 0.501 202 Y N -0.443 119.870 120.300 0.021 0.000 2.387 202 Y HA 0.653 5.203 4.550 0.000 0.000 0.336 202 Y C 1.273 177.190 175.900 0.027 0.000 1.067 202 Y CA -1.230 56.886 58.100 0.026 0.000 1.114 202 Y CB 1.058 39.527 38.460 0.015 0.000 1.208 202 Y HN 0.171 nan 8.280 nan 0.000 0.458 203 I N 4.584 125.226 120.570 0.119 0.000 2.556 203 I HA 0.074 4.244 4.170 -0.001 0.000 0.284 203 I C -0.651 175.529 176.117 0.105 0.000 1.114 203 I CA 0.239 61.596 61.300 0.094 0.000 1.418 203 I CB 0.237 38.281 38.000 0.073 0.000 1.394 203 I HN 0.308 nan 8.210 nan 0.000 0.552 204 L N 8.543 129.813 121.223 0.078 0.000 2.333 204 L HA 0.344 4.683 4.340 -0.001 0.000 0.280 204 L C -1.788 175.111 176.870 0.048 0.000 1.004 204 L CA -1.360 53.517 54.840 0.060 0.000 0.820 204 L CB 1.779 43.868 42.059 0.049 0.000 1.247 204 L HN 0.333 nan 8.230 nan 0.000 0.416 205 P HA -0.056 nan 4.420 nan 0.000 0.217 205 P C 0.919 178.251 177.300 0.055 0.000 1.151 205 P CA 1.084 64.208 63.100 0.040 0.000 0.828 205 P CB 0.228 31.946 31.700 0.031 0.000 0.788 206 G N 0.144 108.982 108.800 0.064 0.000 2.564 206 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.273 206 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.273 206 G C -0.197 174.754 174.900 0.085 0.000 1.242 206 G CA 0.394 45.544 45.100 0.083 0.000 0.951 206 G HN 0.404 nan 8.290 nan 0.000 0.564 207 L N -2.648 118.641 121.223 0.109 0.000 3.631 207 L HA 0.694 5.033 4.340 -0.001 0.000 0.346 207 L C 1.050 177.970 176.870 0.083 0.000 1.329 207 L CA 0.732 55.639 54.840 0.112 0.000 1.018 207 L CB 0.036 42.209 42.059 0.191 0.000 1.412 207 L HN 2.800 nan 8.230 nan 0.000 0.618 208 G N 0.521 109.379 108.800 0.097 0.000 2.615 208 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 208 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 208 G C -0.948 174.065 174.900 0.188 0.000 1.339 208 G CA 0.025 45.172 45.100 0.079 0.000 0.884 208 G HN 0.564 nan 8.290 nan 0.000 0.559 209 D N 0.700 121.191 120.400 0.153 0.000 2.339 209 D HA 0.652 5.291 4.640 -0.001 0.000 0.241 209 D C 1.414 177.735 176.300 0.036 0.000 1.183 209 D CA 1.071 55.204 54.000 0.221 0.000 0.859 209 D CB 0.960 41.895 40.800 0.224 0.000 1.067 209 D HN 0.993 nan 8.370 nan 0.000 0.484 210 A N 3.629 126.494 122.820 0.076 0.000 1.903 210 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 210 A C 2.130 179.695 177.584 -0.032 0.000 1.191 210 A CA 2.022 54.101 52.037 0.069 0.000 0.638 210 A CB -1.260 17.837 19.000 0.162 0.000 0.823 210 A HN 0.695 nan 8.150 nan 0.000 0.451 211 G N -0.748 108.090 108.800 0.064 0.000 2.446 211 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.217 211 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.217 211 G C 1.441 176.358 174.900 0.028 0.000 1.168 211 G CA 1.268 46.454 45.100 0.144 0.000 0.771 211 G HN 0.575 nan 8.290 nan 0.000 0.551 212 D N 0.140 120.526 120.400 -0.024 0.000 2.117 212 D HA -0.085 4.555 4.640 -0.001 0.000 0.198 212 D C 2.487 178.637 176.300 -0.251 0.000 0.982 212 D CA 0.481 54.435 54.000 -0.076 0.000 0.828 212 D CB -0.005 40.761 40.800 -0.057 0.000 0.967 212 D HN 0.019 nan 8.370 nan 0.000 0.464 213 R N 0.336 120.561 120.500 -0.458 0.000 2.193 213 R HA -0.019 4.321 4.340 -0.001 0.000 0.229 213 R C 1.815 177.575 176.300 -0.900 0.000 1.110 213 R CA 0.826 56.391 56.100 -0.891 0.000 0.988 213 R CB -0.439 28.832 30.300 -1.715 0.000 0.871 213 R HN 0.206 nan 8.270 nan 0.000 0.458 214 A N -1.058 121.357 122.820 -0.676 0.000 2.035 214 A HA 0.172 4.491 4.320 -0.001 0.000 0.208 214 A C 1.249 178.371 177.584 -0.770 0.000 1.206 214 A CA 0.208 51.839 52.037 -0.676 0.000 0.773 214 A CB 0.162 18.572 19.000 -0.983 0.000 0.878 214 A HN 0.235 nan 8.150 nan 0.000 0.469 215 F N -0.677 119.268 119.950 -0.007 0.000 2.746 215 F HA 0.344 4.871 4.527 -0.001 0.000 0.320 215 F C 1.520 177.310 175.800 -0.016 0.000 1.097 215 F CA -0.280 57.722 58.000 0.003 0.000 1.195 215 F CB 0.190 39.198 39.000 0.014 0.000 1.056 215 F HN 0.215 nan 8.300 nan 0.000 0.562 216 G N 0.000 108.830 108.800 0.050 0.000 5.446 216 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 216 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 216 G CA 0.000 45.114 45.100 0.023 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925