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 2g33_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLPETTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 D N 3.699 124.109 120.400 0.017 0.000 2.342 2 D HA 0.481 5.121 4.640 0.000 0.000 0.260 2 D C -1.042 175.270 176.300 0.019 0.000 1.278 2 D CA 0.305 54.317 54.000 0.019 0.000 0.910 2 D CB 0.257 41.066 40.800 0.015 0.000 1.079 2 D HN 0.632 nan 8.370 nan 0.000 0.496 3 I N 0.913 121.498 120.570 0.026 0.000 2.588 3 I HA 0.279 4.449 4.170 0.000 0.000 0.278 3 I C -0.912 175.233 176.117 0.046 0.000 1.144 3 I CA -0.888 60.429 61.300 0.027 0.000 1.074 3 I CB 1.559 39.572 38.000 0.021 0.000 1.235 3 I HN -0.070 nan 8.210 nan 0.000 0.472 4 D N 7.438 127.871 120.400 0.056 0.000 2.351 4 D HA 0.290 4.930 4.640 0.000 0.000 0.251 4 D C -1.672 174.709 176.300 0.135 0.000 1.137 4 D CA -1.392 52.674 54.000 0.110 0.000 0.879 4 D CB 2.203 43.062 40.800 0.100 0.000 1.181 4 D HN 0.369 nan 8.370 nan 0.000 0.448 5 P HA -0.021 nan 4.420 nan 0.000 0.239 5 P C -0.004 177.220 177.300 -0.128 0.000 1.184 5 P CA 0.822 63.917 63.100 -0.008 0.000 0.760 5 P CB 0.105 31.723 31.700 -0.137 0.000 0.884 6 Y N -1.392 118.928 120.300 0.035 0.000 2.581 6 Y HA 0.238 4.788 4.550 0.000 0.000 0.271 6 Y C 2.097 178.038 175.900 0.068 0.000 1.100 6 Y CA -0.177 57.980 58.100 0.094 0.000 1.281 6 Y CB -0.590 37.803 38.460 -0.111 0.000 1.237 6 Y HN -0.265 nan 8.280 nan 0.000 0.514 7 K N 0.999 121.488 120.400 0.147 0.000 2.184 7 K HA -0.365 3.955 4.320 0.000 0.000 0.210 7 K C 1.961 178.530 176.600 -0.050 0.000 1.048 7 K CA 2.273 58.585 56.287 0.041 0.000 0.931 7 K CB -0.134 32.371 32.500 0.009 0.000 0.718 7 K HN 0.442 nan 8.250 nan 0.000 0.465 8 E N -0.211 119.872 120.200 -0.196 0.000 2.085 8 E HA -0.176 4.174 4.350 0.000 0.000 0.194 8 E C 0.164 176.380 176.600 -0.639 0.000 0.994 8 E CA 1.161 57.245 56.400 -0.526 0.000 0.801 8 E CB 0.041 29.217 29.700 -0.872 0.000 0.743 8 E HN 0.262 nan 8.360 nan 0.000 0.453 9 F N 0.346 120.326 119.950 0.050 0.000 2.899 9 F HA 0.378 4.905 4.527 0.000 0.000 0.308 9 F C 0.847 176.734 175.800 0.145 0.000 1.221 9 F CA -0.146 57.919 58.000 0.109 0.000 1.265 9 F CB 0.736 39.872 39.000 0.227 0.000 1.253 9 F HN 0.017 nan 8.300 nan 0.000 0.534 10 G N 1.468 110.358 108.800 0.150 0.000 2.385 10 G HA2 0.023 3.983 3.960 0.000 0.000 0.284 10 G HA3 0.023 3.983 3.960 0.000 0.000 0.284 10 G C 0.058 175.054 174.900 0.159 0.000 0.899 10 G CA 0.472 45.648 45.100 0.127 0.000 1.204 10 G HN 0.943 nan 8.290 nan 0.000 0.486 11 A N -1.058 121.862 122.820 0.167 0.000 2.599 11 A HA 0.964 5.284 4.320 0.000 0.000 0.290 11 A C -0.288 177.328 177.584 0.053 0.000 1.101 11 A CA 0.392 52.502 52.037 0.121 0.000 0.674 11 A CB 1.636 20.752 19.000 0.193 0.000 1.277 11 A HN 1.461 nan 8.150 nan 0.000 0.419 12 T N -0.997 113.484 114.554 -0.122 0.000 2.896 12 T HA 0.460 4.810 4.350 0.000 0.000 0.297 12 T C 0.672 175.084 174.700 -0.479 0.000 1.108 12 T CA 0.364 62.335 62.100 -0.215 0.000 1.004 12 T CB 1.586 70.382 68.868 -0.119 0.000 1.159 12 T HN 1.751 nan 8.240 nan 0.000 0.499 13 V N 2.679 122.316 119.914 -0.461 0.000 2.379 13 V HA 0.058 4.178 4.120 0.000 0.000 0.245 13 V C 2.199 178.127 176.094 -0.277 0.000 1.044 13 V CA 2.734 64.751 62.300 -0.472 0.000 1.036 13 V CB -0.703 30.956 31.823 -0.273 0.000 0.664 13 V HN 1.052 nan 8.190 nan 0.000 0.453 14 E N -0.461 119.634 120.200 -0.176 0.000 2.352 14 E HA -0.277 4.073 4.350 0.000 0.000 0.203 14 E C 1.899 178.418 176.600 -0.135 0.000 1.024 14 E CA 1.854 58.196 56.400 -0.096 0.000 0.842 14 E CB -0.129 29.537 29.700 -0.055 0.000 0.753 14 E HN 0.755 nan 8.360 nan 0.000 0.508 15 L N -0.263 120.794 121.223 -0.276 0.000 2.129 15 L HA -0.069 4.271 4.340 0.000 0.000 0.200 15 L C 2.228 178.734 176.870 -0.606 0.000 1.159 15 L CA 0.775 55.304 54.840 -0.517 0.000 0.795 15 L CB -0.424 41.349 42.059 -0.476 0.000 0.951 15 L HN 0.154 nan 8.230 nan 0.000 0.463 16 L N 0.317 121.275 121.223 -0.441 0.000 2.186 16 L HA -0.377 3.963 4.340 0.000 0.000 0.221 16 L C 2.694 179.566 176.870 0.004 0.000 1.087 16 L CA 1.552 56.265 54.840 -0.211 0.000 0.794 16 L CB -1.375 40.555 42.059 -0.215 0.000 0.893 16 L HN 0.534 nan 8.230 nan 0.000 0.442 17 S N -0.398 115.304 115.700 0.003 0.000 2.448 17 S HA -0.260 4.210 4.470 0.000 0.000 0.247 17 S C 1.715 176.516 174.600 0.334 0.000 1.033 17 S CA 1.428 59.715 58.200 0.145 0.000 1.003 17 S CB -0.441 62.835 63.200 0.126 0.000 0.786 17 S HN 0.410 nan 8.310 nan 0.000 0.495 18 F N 1.010 121.039 119.950 0.132 0.000 2.007 18 F HA -0.123 4.404 4.527 0.000 0.000 0.298 18 F C 1.169 177.117 175.800 0.247 0.000 1.197 18 F CA 0.368 58.484 58.000 0.193 0.000 1.195 18 F CB -0.844 38.300 39.000 0.239 0.000 0.951 18 F HN 0.119 nan 8.300 nan 0.000 0.512 19 L N 1.638 123.184 121.223 0.539 0.000 2.742 19 L HA -0.131 4.209 4.340 0.000 0.000 0.297 19 L C -2.405 174.687 176.870 0.370 0.000 1.238 19 L CA -0.910 54.166 54.840 0.393 0.000 0.895 19 L CB -0.870 41.271 42.059 0.137 0.000 1.166 19 L HN -0.098 nan 8.230 nan 0.000 0.494 20 P HA 0.018 nan 4.420 nan 0.000 0.262 20 P C 0.320 177.824 177.300 0.340 0.000 1.199 20 P CA 0.172 63.445 63.100 0.289 0.000 0.763 20 P CB 0.756 32.606 31.700 0.251 0.000 0.790 21 S N 1.790 117.660 115.700 0.283 0.000 2.559 21 S HA -0.176 4.294 4.470 0.000 0.000 0.250 21 S C 0.865 175.631 174.600 0.277 0.000 0.977 21 S CA 1.602 59.962 58.200 0.266 0.000 0.958 21 S CB -0.825 62.457 63.200 0.137 0.000 0.751 21 S HN 0.676 nan 8.310 nan 0.000 0.534 22 D N -0.745 119.816 120.400 0.268 0.000 2.462 22 D HA 0.147 4.787 4.640 0.000 0.000 0.221 22 D C 0.836 177.283 176.300 0.245 0.000 1.173 22 D CA -0.469 53.663 54.000 0.220 0.000 0.831 22 D CB -0.510 40.378 40.800 0.146 0.000 1.001 22 D HN 0.467 nan 8.370 nan 0.000 0.499 23 F N 0.992 120.955 119.950 0.023 0.000 2.123 23 F HA 0.154 4.681 4.527 0.000 0.000 0.289 23 F C -0.032 175.552 175.800 -0.361 0.000 1.099 23 F CA -0.430 57.400 58.000 -0.283 0.000 1.234 23 F CB 0.072 38.687 39.000 -0.642 0.000 1.034 23 F HN -0.280 nan 8.300 nan 0.000 0.479 24 F N 3.006 122.703 119.950 -0.421 0.000 2.623 24 F HA 0.130 4.657 4.527 0.000 0.000 0.383 24 F C -2.184 173.489 175.800 -0.211 0.000 1.077 24 F CA -2.360 55.280 58.000 -0.600 0.000 1.268 24 F CB -1.227 37.443 39.000 -0.549 0.000 1.053 24 F HN -0.125 nan 8.300 nan 0.000 0.571 25 P HA 0.063 nan 4.420 nan 0.000 0.268 25 P C -0.402 176.918 177.300 0.034 0.000 1.205 25 P CA -0.394 62.726 63.100 0.034 0.000 0.771 25 P CB 0.566 32.287 31.700 0.034 0.000 0.858 26 S N 1.756 117.478 115.700 0.036 0.000 2.573 26 S HA -0.038 4.432 4.470 0.000 0.000 0.297 26 S C 1.400 175.995 174.600 -0.007 0.000 1.280 26 S CA -0.379 57.835 58.200 0.024 0.000 1.061 26 S CB -0.210 63.013 63.200 0.039 0.000 0.812 26 S HN 0.215 nan 8.310 nan 0.000 0.500 27 V N 3.494 123.373 119.914 -0.060 0.000 2.250 27 V HA -0.253 3.867 4.120 0.000 0.000 0.250 27 V C 2.880 178.934 176.094 -0.066 0.000 1.060 27 V CA 2.407 64.619 62.300 -0.147 0.000 1.030 27 V CB -1.286 30.321 31.823 -0.360 0.000 0.643 27 V HN 0.950 nan 8.190 nan 0.000 0.445 28 R N 0.668 121.169 120.500 0.000 0.000 2.140 28 R HA -0.213 4.127 4.340 0.000 0.000 0.250 28 R C 1.951 178.262 176.300 0.019 0.000 1.150 28 R CA 2.173 58.294 56.100 0.035 0.000 0.966 28 R CB -1.065 29.271 30.300 0.059 0.000 0.869 28 R HN 0.639 nan 8.270 nan 0.000 0.445 29 D N -0.659 119.750 120.400 0.016 0.000 2.097 29 D HA -0.135 4.505 4.640 0.000 0.000 0.195 29 D C 1.895 178.204 176.300 0.015 0.000 0.989 29 D CA 1.317 55.330 54.000 0.021 0.000 0.827 29 D CB -0.102 40.715 40.800 0.030 0.000 0.966 29 D HN 0.128 nan 8.370 nan 0.000 0.456 30 L N 0.691 121.917 121.223 0.006 0.000 2.017 30 L HA -0.157 4.183 4.340 0.000 0.000 0.208 30 L C 2.606 179.471 176.870 -0.008 0.000 1.073 30 L CA 1.119 55.963 54.840 0.008 0.000 0.745 30 L CB -0.780 41.275 42.059 -0.007 0.000 0.894 30 L HN 0.038 nan 8.230 nan 0.000 0.432 31 L N -1.135 120.072 121.223 -0.026 0.000 1.973 31 L HA -0.210 4.130 4.340 0.000 0.000 0.208 31 L C 2.290 179.161 176.870 0.002 0.000 1.073 31 L CA 1.196 56.030 54.840 -0.011 0.000 0.746 31 L CB -0.914 41.144 42.059 -0.002 0.000 0.891 31 L HN 0.231 nan 8.230 nan 0.000 0.433 32 D N -0.286 120.120 120.400 0.009 0.000 2.244 32 D HA -0.185 4.455 4.640 0.000 0.000 0.197 32 D C 1.912 178.207 176.300 -0.010 0.000 1.006 32 D CA 1.808 55.813 54.000 0.008 0.000 0.888 32 D CB -0.128 40.680 40.800 0.014 0.000 0.912 32 D HN 0.386 nan 8.370 nan 0.000 0.452 33 T N 0.318 114.863 114.554 -0.014 0.000 2.925 33 T HA 0.124 4.474 4.350 0.000 0.000 0.232 33 T C 1.824 176.479 174.700 -0.077 0.000 1.055 33 T CA 1.208 63.285 62.100 -0.039 0.000 1.419 33 T CB -0.709 68.149 68.868 -0.018 0.000 1.094 33 T HN 0.167 nan 8.240 nan 0.000 0.423 34 A N 2.035 124.823 122.820 -0.054 0.000 1.997 34 A HA -0.254 4.066 4.320 0.000 0.000 0.237 34 A C 2.565 180.111 177.584 -0.063 0.000 1.807 34 A CA 3.339 55.351 52.037 -0.041 0.000 0.863 34 A CB -1.651 17.378 19.000 0.049 0.000 0.821 34 A HN 0.778 nan 8.150 nan 0.000 0.500 35 A N -1.221 121.606 122.820 0.011 0.000 2.104 35 A HA 0.103 4.423 4.320 0.000 0.000 0.223 35 A C 2.019 179.593 177.584 -0.018 0.000 1.164 35 A CA 2.364 54.416 52.037 0.026 0.000 0.659 35 A CB -0.961 18.059 19.000 0.034 0.000 0.808 35 A HN 1.716 nan 8.150 nan 0.000 0.465 36 A N -1.786 120.998 122.820 -0.060 0.000 2.476 36 A HA 0.508 4.828 4.320 0.000 0.000 0.263 36 A C 1.023 178.522 177.584 -0.141 0.000 1.342 36 A CA 0.730 52.724 52.037 -0.071 0.000 0.926 36 A CB -0.244 18.724 19.000 -0.054 0.000 1.019 36 A HN 1.078 nan 8.150 nan 0.000 0.515 37 L N -4.472 116.615 121.223 -0.227 0.000 3.857 37 L HA 0.395 4.735 4.340 0.000 0.000 0.369 37 L C 0.240 176.836 176.870 -0.457 0.000 1.105 37 L CA 0.889 55.470 54.840 -0.433 0.000 1.360 37 L CB 0.145 41.792 42.059 -0.686 0.000 1.813 37 L HN 0.144 nan 8.230 nan 0.000 0.630 38 Y N -0.022 120.266 120.300 -0.019 0.000 2.476 38 Y HA 0.295 4.845 4.550 0.000 0.000 0.261 38 Y C 2.098 178.000 175.900 0.003 0.000 1.077 38 Y CA -0.036 58.059 58.100 -0.009 0.000 1.240 38 Y CB -0.288 38.161 38.460 -0.019 0.000 1.317 38 Y HN 0.072 nan 8.280 nan 0.000 0.540 39 R N 1.452 122.029 120.500 0.129 0.000 2.249 39 R HA -0.293 4.047 4.340 0.000 0.000 0.229 39 R C 1.399 177.742 176.300 0.072 0.000 1.104 39 R CA 2.396 58.546 56.100 0.082 0.000 0.876 39 R CB -1.641 28.685 30.300 0.044 0.000 0.871 39 R HN 0.374 nan 8.270 nan 0.000 0.426 40 D N 1.109 121.541 120.400 0.054 0.000 2.254 40 D HA -0.208 4.432 4.640 0.000 0.000 0.201 40 D C 1.697 178.025 176.300 0.047 0.000 0.998 40 D CA 1.738 55.763 54.000 0.041 0.000 0.885 40 D CB -0.190 40.629 40.800 0.031 0.000 0.915 40 D HN 0.596 nan 8.370 nan 0.000 0.460 41 A N -0.171 122.694 122.820 0.075 0.000 2.208 41 A HA 0.215 4.535 4.320 0.000 0.000 0.209 41 A C 2.266 179.886 177.584 0.061 0.000 1.161 41 A CA 0.100 52.178 52.037 0.069 0.000 0.782 41 A CB -0.206 18.864 19.000 0.118 0.000 0.816 41 A HN 0.285 nan 8.150 nan 0.000 0.477 42 L N -1.798 119.467 121.223 0.070 0.000 2.653 42 L HA 0.145 4.485 4.340 0.000 0.000 0.230 42 L C 0.827 177.721 176.870 0.039 0.000 1.055 42 L CA 0.124 55.000 54.840 0.060 0.000 0.880 42 L CB -0.094 42.009 42.059 0.074 0.000 1.195 42 L HN 0.266 nan 8.230 nan 0.000 0.492 43 E N 1.187 121.410 120.200 0.037 0.000 2.528 43 E HA 0.032 4.382 4.350 0.000 0.000 0.237 43 E C 0.214 176.826 176.600 0.020 0.000 1.408 43 E CA -0.111 56.305 56.400 0.027 0.000 1.571 43 E CB 0.107 29.822 29.700 0.026 0.000 1.395 43 E HN 0.109 nan 8.360 nan 0.000 0.438 44 S N 0.619 116.330 115.700 0.019 0.000 2.500 44 S HA 0.334 4.804 4.470 0.000 0.000 0.301 44 S C -2.060 172.550 174.600 0.016 0.000 1.092 44 S CA -1.715 56.492 58.200 0.011 0.000 1.030 44 S CB 1.407 64.608 63.200 0.001 0.000 1.031 44 S HN -0.150 nan 8.310 nan 0.000 0.483 45 P HA 0.083 nan 4.420 nan 0.000 0.228 45 P C -0.394 176.954 177.300 0.081 0.000 1.151 45 P CA 0.830 63.953 63.100 0.037 0.000 0.770 45 P CB 0.136 31.849 31.700 0.021 0.000 0.786 46 E N 0.439 120.663 120.200 0.040 0.000 2.191 46 E HA 0.126 4.476 4.350 0.000 0.000 0.278 46 E C 0.170 176.781 176.600 0.019 0.000 0.972 46 E CA -0.334 56.063 56.400 -0.005 0.000 0.804 46 E CB 0.600 30.242 29.700 -0.097 0.000 1.110 46 E HN 0.396 nan 8.360 nan 0.000 0.394 47 H N 0.813 119.809 119.070 -0.123 0.000 2.452 47 H HA 0.388 4.944 4.556 0.000 0.000 0.240 47 H C 0.947 176.135 175.328 -0.233 0.000 1.498 47 H CA -0.227 55.731 56.048 -0.150 0.000 1.142 47 H CB -0.400 29.321 29.762 -0.068 0.000 1.599 47 H HN 0.536 nan 8.280 nan 0.000 0.527 48 A N 1.550 124.130 122.820 -0.400 0.000 2.156 48 A HA -0.241 4.079 4.320 0.000 0.000 0.226 48 A C 1.263 178.705 177.584 -0.236 0.000 1.199 48 A CA 1.946 53.729 52.037 -0.424 0.000 0.689 48 A CB -0.422 18.236 19.000 -0.570 0.000 0.823 48 A HN 0.804 nan 8.150 nan 0.000 0.495 49 S N -5.057 110.594 115.700 -0.081 0.000 2.597 49 S HA 0.486 4.956 4.470 0.000 0.000 0.274 49 S C -2.803 171.970 174.600 0.288 0.000 1.132 49 S CA -0.344 57.994 58.200 0.230 0.000 0.835 49 S CB 0.811 64.256 63.200 0.407 0.000 1.092 49 S HN -0.129 nan 8.310 nan 0.000 0.457 50 P HA -0.078 nan 4.420 nan 0.000 0.216 50 P C 1.375 178.736 177.300 0.102 0.000 1.153 50 P CA 1.362 64.549 63.100 0.146 0.000 0.848 50 P CB -0.144 31.634 31.700 0.131 0.000 0.787 51 H N -1.116 118.014 119.070 0.099 0.000 2.289 51 H HA -0.195 4.361 4.556 0.000 0.000 0.294 51 H C 2.082 177.158 175.328 -0.420 0.000 1.095 51 H CA 1.930 57.819 56.048 -0.266 0.000 1.256 51 H CB -1.084 28.489 29.762 -0.315 0.000 1.359 51 H HN 0.333 nan 8.280 nan 0.000 0.487 52 H N -0.090 118.925 119.070 -0.092 0.000 2.257 52 H HA -0.147 4.409 4.556 0.000 0.000 0.292 52 H C 2.444 177.679 175.328 -0.154 0.000 1.075 52 H CA 2.327 58.287 56.048 -0.146 0.000 1.212 52 H CB -0.761 28.951 29.762 -0.085 0.000 1.354 52 H HN 0.265 nan 8.280 nan 0.000 0.497 53 T N 0.697 115.290 114.554 0.066 0.000 2.620 53 T HA -0.335 4.015 4.350 0.000 0.000 0.267 53 T C 2.327 176.970 174.700 -0.094 0.000 1.044 53 T CA 1.822 63.917 62.100 -0.009 0.000 1.161 53 T CB -0.916 67.959 68.868 0.012 0.000 0.862 53 T HN 0.564 nan 8.240 nan 0.000 0.438 54 A N 1.221 123.943 122.820 -0.164 0.000 1.896 54 A HA -0.161 4.159 4.320 0.000 0.000 0.220 54 A C 2.220 179.616 177.584 -0.312 0.000 1.206 54 A CA 1.890 53.766 52.037 -0.269 0.000 0.647 54 A CB -1.096 17.546 19.000 -0.597 0.000 0.828 54 A HN 0.371 nan 8.150 nan 0.000 0.455 55 L N -0.484 120.499 121.223 -0.400 0.000 1.924 55 L HA -0.270 4.070 4.340 0.000 0.000 0.222 55 L C 2.639 179.428 176.870 -0.135 0.000 1.081 55 L CA 2.446 57.128 54.840 -0.263 0.000 0.780 55 L CB -0.798 41.124 42.059 -0.227 0.000 0.891 55 L HN 0.458 nan 8.230 nan 0.000 0.434 56 R N -0.384 120.063 120.500 -0.087 0.000 2.335 56 R HA -0.349 3.991 4.340 0.000 0.000 0.224 56 R C 1.902 178.194 176.300 -0.013 0.000 1.071 56 R CA 2.350 58.430 56.100 -0.033 0.000 0.786 56 R CB -1.942 28.340 30.300 -0.030 0.000 0.969 56 R HN 0.547 nan 8.270 nan 0.000 0.375 57 Q N 0.512 120.296 119.800 -0.027 0.000 1.900 57 Q HA -0.185 4.155 4.340 0.000 0.000 0.219 57 Q C 2.321 178.339 176.000 0.032 0.000 1.012 57 Q CA 1.898 57.703 55.803 0.004 0.000 0.876 57 Q CB -1.245 27.484 28.738 -0.015 0.000 0.952 57 Q HN 0.527 nan 8.270 nan 0.000 0.419 58 A N 1.296 124.086 122.820 -0.049 0.000 1.879 58 A HA -0.328 3.992 4.320 0.000 0.000 0.234 58 A C 2.314 179.964 177.584 0.110 0.000 1.742 58 A CA 2.850 54.807 52.037 -0.134 0.000 0.775 58 A CB -1.435 17.411 19.000 -0.256 0.000 0.849 58 A HN 0.407 nan 8.150 nan 0.000 0.487 59 I N -0.444 120.169 120.570 0.072 0.000 2.118 59 I HA -0.314 3.856 4.170 0.000 0.000 0.241 59 I C 2.517 178.785 176.117 0.251 0.000 1.070 59 I CA 1.836 63.234 61.300 0.163 0.000 1.327 59 I CB -0.475 37.571 38.000 0.076 0.000 1.034 59 I HN 0.387 nan 8.210 nan 0.000 0.405 60 L N 0.171 121.491 121.223 0.161 0.000 2.046 60 L HA -0.208 4.132 4.340 0.000 0.000 0.208 60 L C 2.832 179.805 176.870 0.172 0.000 1.077 60 L CA 1.330 56.255 54.840 0.141 0.000 0.747 60 L CB -0.797 41.310 42.059 0.080 0.000 0.896 60 L HN 0.308 nan 8.230 nan 0.000 0.432 61 A N -0.230 122.725 122.820 0.225 0.000 1.902 61 A HA -0.270 4.050 4.320 0.000 0.000 0.217 61 A C 2.163 179.916 177.584 0.281 0.000 1.181 61 A CA 1.583 53.770 52.037 0.250 0.000 0.623 61 A CB -0.995 18.219 19.000 0.357 0.000 0.818 61 A HN 0.707 nan 8.150 nan 0.000 0.443 62 W N 0.849 122.324 121.300 0.292 0.000 2.381 62 W HA -0.044 4.616 4.660 0.000 0.000 0.301 62 W C 1.686 178.252 176.519 0.079 0.000 1.205 62 W CA 1.425 58.881 57.345 0.185 0.000 1.285 62 W CB -0.513 29.173 29.460 0.377 0.000 1.133 62 W HN 0.327 nan 8.180 nan 0.000 0.521 63 G N 0.170 109.127 108.800 0.262 0.000 3.061 63 G HA2 -0.140 3.820 3.960 0.000 0.000 0.208 63 G HA3 -0.140 3.820 3.960 0.000 0.000 0.208 63 G C 0.764 175.666 174.900 0.004 0.000 1.175 63 G CA 0.421 45.593 45.100 0.120 0.000 0.812 63 G HN 0.140 nan 8.290 nan 0.000 0.523 64 D N -0.480 119.901 120.400 -0.032 0.000 2.422 64 D HA 0.153 4.793 4.640 0.000 0.000 0.218 64 D C 2.526 178.739 176.300 -0.145 0.000 1.047 64 D CA -0.089 53.875 54.000 -0.060 0.000 0.885 64 D CB 0.424 41.213 40.800 -0.019 0.000 1.035 64 D HN 0.239 nan 8.370 nan 0.000 0.502 65 L N -0.159 120.917 121.223 -0.245 0.000 2.071 65 L HA 0.077 4.417 4.340 0.000 0.000 0.201 65 L C 2.358 178.985 176.870 -0.405 0.000 1.076 65 L CA 0.656 55.271 54.840 -0.376 0.000 0.755 65 L CB -0.347 41.343 42.059 -0.616 0.000 0.915 65 L HN -0.031 nan 8.230 nan 0.000 0.445 66 M N -0.713 118.563 119.600 -0.540 0.000 2.374 66 M HA -0.140 4.340 4.480 0.000 0.000 0.264 66 M C 2.017 178.227 176.300 -0.150 0.000 1.067 66 M CA 1.315 56.404 55.300 -0.351 0.000 1.103 66 M CB -0.348 32.063 32.600 -0.315 0.000 1.402 66 M HN 0.218 nan 8.290 nan 0.000 0.444 67 T N 0.843 115.322 114.554 -0.126 0.000 2.951 67 T HA -0.055 4.295 4.350 0.000 0.000 0.268 67 T C 1.520 176.198 174.700 -0.036 0.000 1.073 67 T CA 0.777 62.846 62.100 -0.052 0.000 1.134 67 T CB 0.007 68.846 68.868 -0.050 0.000 0.884 67 T HN 0.334 nan 8.240 nan 0.000 0.479 68 L N 1.394 122.566 121.223 -0.085 0.000 2.062 68 L HA 0.350 4.690 4.340 0.000 0.000 0.202 68 L C 2.633 179.548 176.870 0.074 0.000 1.079 68 L CA 1.918 56.727 54.840 -0.051 0.000 0.755 68 L CB -1.266 40.720 42.059 -0.123 0.000 0.913 68 L HN 0.120 nan 8.230 nan 0.000 0.445 69 A N 0.033 122.840 122.820 -0.023 0.000 1.906 69 A HA -0.398 3.922 4.320 0.000 0.000 0.222 69 A C 2.386 180.001 177.584 0.050 0.000 1.282 69 A CA 3.716 55.748 52.037 -0.008 0.000 0.675 69 A CB -1.985 16.957 19.000 -0.097 0.000 0.838 69 A HN 0.734 nan 8.150 nan 0.000 0.469 70 T N -5.030 109.552 114.554 0.046 0.000 2.962 70 T HA -0.186 4.164 4.350 0.000 0.000 0.270 70 T C 1.508 176.270 174.700 0.104 0.000 1.088 70 T CA 1.443 63.576 62.100 0.055 0.000 1.127 70 T CB -0.425 68.468 68.868 0.041 0.000 0.883 70 T HN 0.694 nan 8.240 nan 0.000 0.493 71 W N 1.818 123.093 121.300 -0.042 0.000 2.441 71 W HA 0.040 4.700 4.660 0.000 0.000 0.302 71 W C 1.902 178.403 176.519 -0.031 0.000 1.191 71 W CA 0.547 57.872 57.345 -0.033 0.000 1.327 71 W CB -0.306 29.133 29.460 -0.036 0.000 1.128 71 W HN 0.032 nan 8.180 nan 0.000 0.522 72 V N 1.784 121.863 119.914 0.275 0.000 2.317 72 V HA -0.323 3.797 4.120 0.000 0.000 0.251 72 V C 2.413 178.411 176.094 -0.161 0.000 1.065 72 V CA 2.170 64.502 62.300 0.053 0.000 1.049 72 V CB -1.886 30.032 31.823 0.159 0.000 0.651 72 V HN 0.480 nan 8.190 nan 0.000 0.450 73 G N -0.812 107.931 108.800 -0.095 0.000 2.422 73 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 73 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 73 G C 1.656 176.453 174.900 -0.171 0.000 1.140 73 G CA 1.421 46.458 45.100 -0.105 0.000 0.775 73 G HN 0.498 nan 8.290 nan 0.000 0.545 74 T N 0.982 115.390 114.554 -0.243 0.000 2.770 74 T HA -0.062 4.288 4.350 0.000 0.000 0.263 74 T C 1.278 175.751 174.700 -0.380 0.000 1.039 74 T CA 1.103 63.036 62.100 -0.278 0.000 1.142 74 T CB -0.160 68.536 68.868 -0.286 0.000 0.868 74 T HN 0.246 nan 8.240 nan 0.000 0.435 75 N N 1.167 119.477 118.700 -0.650 0.000 2.920 75 N HA 0.452 5.192 4.740 0.000 0.000 0.310 75 N C -1.112 174.134 175.510 -0.440 0.000 1.384 75 N CA 0.029 52.691 53.050 -0.647 0.000 1.083 75 N CB 0.286 38.100 38.487 -1.122 0.000 1.389 75 N HN 0.252 nan 8.380 nan 0.000 0.521 76 L N 0.589 121.650 121.223 -0.270 0.000 2.727 76 L HA 0.177 4.517 4.340 0.000 0.000 0.255 76 L C -0.460 176.345 176.870 -0.107 0.000 0.983 76 L CA -0.311 54.432 54.840 -0.161 0.000 0.945 76 L CB 1.418 43.399 42.059 -0.131 0.000 1.242 76 L HN 0.074 nan 8.230 nan 0.000 0.449 77 E N 1.734 121.882 120.200 -0.087 0.000 2.528 77 E HA 0.030 4.380 4.350 0.000 0.000 0.237 77 E C -0.498 176.075 176.600 -0.045 0.000 1.408 77 E CA 0.220 56.582 56.400 -0.063 0.000 1.571 77 E CB -0.070 29.596 29.700 -0.056 0.000 1.395 77 E HN 0.375 nan 8.360 nan 0.000 0.438 78 D N -0.313 120.061 120.400 -0.044 0.000 2.517 78 D HA 0.206 4.846 4.640 0.000 0.000 0.263 78 D C -2.119 174.165 176.300 -0.026 0.000 1.233 78 D CA -2.014 51.968 54.000 -0.030 0.000 0.849 78 D CB 1.058 41.843 40.800 -0.025 0.000 1.261 78 D HN -0.193 nan 8.370 nan 0.000 0.516 79 P HA -0.134 nan 4.420 nan 0.000 0.222 79 P C 0.966 178.258 177.300 -0.012 0.000 1.142 79 P CA 1.041 64.129 63.100 -0.020 0.000 0.788 79 P CB 0.348 32.036 31.700 -0.018 0.000 0.767 80 A N 0.022 122.835 122.820 -0.011 0.000 1.832 80 A HA -0.158 4.162 4.320 0.000 0.000 0.214 80 A C 2.402 179.983 177.584 -0.004 0.000 1.200 80 A CA 2.333 54.366 52.037 -0.006 0.000 0.610 80 A CB -1.425 17.570 19.000 -0.007 0.000 0.842 80 A HN 0.330 nan 8.150 nan 0.000 0.444 81 S N -0.879 114.817 115.700 -0.006 0.000 2.425 81 S HA -0.075 4.395 4.470 0.000 0.000 0.225 81 S C 2.047 176.646 174.600 -0.001 0.000 1.024 81 S CA 0.831 59.029 58.200 -0.004 0.000 0.951 81 S CB -0.402 62.793 63.200 -0.008 0.000 0.796 81 S HN 0.499 nan 8.310 nan 0.000 0.498 82 R N 1.821 122.317 120.500 -0.007 0.000 2.094 82 R HA -0.168 4.172 4.340 0.000 0.000 0.239 82 R C 1.052 177.353 176.300 0.002 0.000 1.137 82 R CA 2.277 58.373 56.100 -0.007 0.000 0.943 82 R CB -1.185 29.101 30.300 -0.023 0.000 0.850 82 R HN 0.346 nan 8.270 nan 0.000 0.433 83 D N 0.409 120.809 120.400 0.001 0.000 2.348 83 D HA -0.079 4.561 4.640 0.000 0.000 0.216 83 D C 1.619 177.930 176.300 0.018 0.000 0.970 83 D CA 0.231 54.235 54.000 0.008 0.000 0.889 83 D CB 0.017 40.820 40.800 0.006 0.000 0.912 83 D HN 0.140 nan 8.370 nan 0.000 0.524 84 L N 0.462 121.696 121.223 0.018 0.000 1.982 84 L HA -0.113 4.227 4.340 0.000 0.000 0.206 84 L C 2.503 179.401 176.870 0.046 0.000 1.078 84 L CA 1.446 56.303 54.840 0.028 0.000 0.749 84 L CB -1.094 40.975 42.059 0.017 0.000 0.894 84 L HN 0.071 nan 8.230 nan 0.000 0.436 85 V N -1.480 118.459 119.914 0.042 0.000 2.285 85 V HA -0.358 3.762 4.120 0.000 0.000 0.260 85 V C 2.083 178.239 176.094 0.103 0.000 1.089 85 V CA 2.599 64.940 62.300 0.069 0.000 1.082 85 V CB -1.854 29.998 31.823 0.048 0.000 0.681 85 V HN 0.308 nan 8.190 nan 0.000 0.452 86 V N 0.597 120.547 119.914 0.059 0.000 3.186 86 V HA -0.148 3.972 4.120 0.000 0.000 0.270 86 V C 2.775 178.902 176.094 0.056 0.000 1.149 86 V CA 1.971 64.296 62.300 0.040 0.000 1.160 86 V CB -0.967 30.867 31.823 0.019 0.000 0.758 86 V HN 0.797 nan 8.190 nan 0.000 0.516 87 S N -0.468 115.280 115.700 0.080 0.000 2.436 87 S HA -0.135 4.335 4.470 0.000 0.000 0.228 87 S C 1.725 176.392 174.600 0.112 0.000 1.014 87 S CA 0.610 58.859 58.200 0.082 0.000 0.950 87 S CB -0.292 62.955 63.200 0.079 0.000 0.784 87 S HN 0.729 nan 8.310 nan 0.000 0.504 88 Y N 1.018 121.321 120.300 0.006 0.000 2.466 88 Y HA 0.382 4.932 4.550 0.000 0.000 0.272 88 Y C 1.149 177.047 175.900 -0.003 0.000 1.169 88 Y CA 0.136 58.239 58.100 0.003 0.000 1.285 88 Y CB 0.258 38.715 38.460 -0.004 0.000 1.078 88 Y HN 0.148 nan 8.280 nan 0.000 0.523 89 V N -0.663 119.217 119.914 -0.056 0.000 3.240 89 V HA -0.018 4.102 4.120 0.000 0.000 0.218 89 V C 1.173 177.255 176.094 -0.020 0.000 1.190 89 V CA 0.601 62.830 62.300 -0.118 0.000 1.280 89 V CB -0.387 31.381 31.823 -0.092 0.000 1.244 89 V HN 0.074 nan 8.190 nan 0.000 0.512 90 N N 0.470 119.192 118.700 0.036 0.000 2.724 90 N HA -0.064 4.676 4.740 0.000 0.000 0.198 90 N C 0.905 176.461 175.510 0.077 0.000 1.301 90 N CA 1.397 54.514 53.050 0.112 0.000 0.942 90 N CB 0.048 38.592 38.487 0.095 0.000 1.033 90 N HN 0.523 nan 8.380 nan 0.000 0.447 91 T N -2.362 112.206 114.554 0.023 0.000 3.434 91 T HA 0.164 4.514 4.350 0.000 0.000 0.279 91 T C 1.112 175.779 174.700 -0.055 0.000 0.955 91 T CA -0.307 61.796 62.100 0.005 0.000 1.048 91 T CB 0.201 69.084 68.868 0.025 0.000 1.186 91 T HN 0.138 nan 8.240 nan 0.000 0.485 92 N N 0.896 119.497 118.700 -0.166 0.000 2.424 92 N HA 0.092 4.832 4.740 0.000 0.000 0.178 92 N C 1.233 176.525 175.510 -0.364 0.000 1.060 92 N CA 0.662 53.534 53.050 -0.298 0.000 0.901 92 N CB 0.757 38.941 38.487 -0.505 0.000 0.979 92 N HN 0.118 nan 8.380 nan 0.000 0.451 93 V N -0.209 119.515 119.914 -0.318 0.000 3.523 93 V HA 0.113 4.233 4.120 0.000 0.000 0.255 93 V C 2.213 178.305 176.094 -0.004 0.000 1.226 93 V CA 0.701 62.874 62.300 -0.211 0.000 1.092 93 V CB 0.450 32.097 31.823 -0.292 0.000 0.817 93 V HN 0.193 nan 8.190 nan 0.000 0.458 94 G N 0.714 109.538 108.800 0.039 0.000 2.446 94 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 94 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 94 G C 1.489 176.386 174.900 -0.006 0.000 1.168 94 G CA 1.521 46.666 45.100 0.075 0.000 0.771 94 G HN 0.417 nan 8.290 nan 0.000 0.551 95 L N 0.676 121.870 121.223 -0.048 0.000 1.932 95 L HA -0.022 4.318 4.340 0.000 0.000 0.217 95 L C 2.588 179.382 176.870 -0.126 0.000 1.077 95 L CA 2.364 57.130 54.840 -0.123 0.000 0.765 95 L CB -0.727 41.276 42.059 -0.094 0.000 0.888 95 L HN -0.009 nan 8.230 nan 0.000 0.433 96 K N -1.053 119.329 120.400 -0.031 0.000 2.189 96 K HA -0.236 4.084 4.320 0.000 0.000 0.207 96 K C 2.027 178.759 176.600 0.220 0.000 1.046 96 K CA 1.927 58.257 56.287 0.072 0.000 0.928 96 K CB -0.436 32.141 32.500 0.129 0.000 0.720 96 K HN 0.345 nan 8.250 nan 0.000 0.458 97 F N 0.270 120.165 119.950 -0.091 0.000 2.315 97 F HA 0.092 4.619 4.527 0.000 0.000 0.284 97 F C 2.410 178.104 175.800 -0.176 0.000 1.049 97 F CA 0.352 58.298 58.000 -0.091 0.000 1.323 97 F CB -0.421 38.561 39.000 -0.029 0.000 1.113 97 F HN -0.120 nan 8.300 nan 0.000 0.544 98 R N 0.273 120.740 120.500 -0.055 0.000 2.096 98 R HA -0.255 4.085 4.340 0.000 0.000 0.240 98 R C 2.097 178.288 176.300 -0.181 0.000 1.139 98 R CA 1.881 57.908 56.100 -0.122 0.000 0.952 98 R CB -0.762 29.473 30.300 -0.107 0.000 0.854 98 R HN 0.387 nan 8.270 nan 0.000 0.436 99 Q N 1.102 120.601 119.800 -0.502 0.000 1.803 99 Q HA -0.276 4.064 4.340 0.000 0.000 0.292 99 Q C 2.066 177.972 176.000 -0.156 0.000 1.038 99 Q CA 2.305 57.584 55.803 -0.873 0.000 0.889 99 Q CB -0.432 27.879 28.738 -0.712 0.000 0.979 99 Q HN 0.366 nan 8.270 nan 0.000 0.415 100 L N 0.031 121.208 121.223 -0.076 0.000 1.952 100 L HA -0.317 4.023 4.340 0.000 0.000 0.231 100 L C 2.455 179.400 176.870 0.125 0.000 1.088 100 L CA 2.086 56.944 54.840 0.030 0.000 0.802 100 L CB -0.868 41.129 42.059 -0.102 0.000 0.903 100 L HN 0.661 nan 8.230 nan 0.000 0.439 101 L N -0.716 120.510 121.223 0.005 0.000 2.179 101 L HA -0.392 3.948 4.340 0.000 0.000 0.246 101 L C 2.173 179.126 176.870 0.140 0.000 1.120 101 L CA 3.232 58.089 54.840 0.029 0.000 0.846 101 L CB -1.055 40.962 42.059 -0.069 0.000 0.958 101 L HN 0.777 nan 8.230 nan 0.000 0.444 102 W N -0.195 121.096 121.300 -0.016 0.000 2.300 102 W HA -0.450 4.210 4.660 0.000 0.000 0.346 102 W C 2.272 178.785 176.519 -0.011 0.000 1.405 102 W CA 2.685 60.022 57.345 -0.014 0.000 1.281 102 W CB -1.372 28.096 29.460 0.014 0.000 1.097 102 W HN 0.402 nan 8.180 nan 0.000 0.470 103 F N 0.947 120.759 119.950 -0.230 0.000 2.474 103 F HA -0.529 3.998 4.527 0.000 0.000 0.289 103 F C 2.665 178.000 175.800 -0.774 0.000 1.218 103 F CA 3.198 60.727 58.000 -0.785 0.000 1.385 103 F CB -1.736 37.115 39.000 -0.248 0.000 0.850 103 F HN 0.225 nan 8.300 nan 0.000 0.566 104 H N 0.526 119.095 119.070 -0.835 0.000 2.486 104 H HA -0.299 4.257 4.556 0.000 0.000 0.278 104 H C 2.352 177.195 175.328 -0.808 0.000 1.080 104 H CA 2.846 58.345 56.048 -0.914 0.000 1.188 104 H CB -1.282 28.237 29.762 -0.405 0.000 1.512 104 H HN 0.568 nan 8.280 nan 0.000 0.686 105 I N 0.490 120.855 120.570 -0.342 0.000 2.267 105 I HA -0.458 3.712 4.170 0.000 0.000 0.239 105 I C 2.669 178.604 176.117 -0.304 0.000 0.984 105 I CA 2.081 63.223 61.300 -0.264 0.000 1.272 105 I CB -0.614 37.304 38.000 -0.137 0.000 0.976 105 I HN 0.236 nan 8.210 nan 0.000 0.407 106 S N 0.630 116.043 115.700 -0.478 0.000 2.377 106 S HA -0.325 4.145 4.470 0.000 0.000 0.224 106 S C 2.260 176.778 174.600 -0.136 0.000 1.042 106 S CA 1.649 59.663 58.200 -0.311 0.000 1.086 106 S CB -0.934 61.757 63.200 -0.849 0.000 0.995 106 S HN 0.632 nan 8.310 nan 0.000 0.428 107 A N 1.521 124.035 122.820 -0.509 0.000 1.915 107 A HA -0.136 4.184 4.320 0.000 0.000 0.220 107 A C 1.684 179.045 177.584 -0.371 0.000 1.198 107 A CA 1.651 53.401 52.037 -0.478 0.000 0.647 107 A CB -1.005 17.447 19.000 -0.914 0.000 0.825 107 A HN 0.407 nan 8.150 nan 0.000 0.456 108 L N 0.529 121.472 121.223 -0.466 0.000 3.097 108 L HA 0.024 4.364 4.340 0.000 0.000 0.268 108 L C 0.991 177.705 176.870 -0.260 0.000 1.180 108 L CA 1.574 56.165 54.840 -0.415 0.000 0.996 108 L CB -0.738 40.962 42.059 -0.598 0.000 1.306 108 L HN 0.476 nan 8.230 nan 0.000 0.413 109 T N -4.340 110.056 114.554 -0.264 0.000 3.312 109 T HA 0.154 4.504 4.350 0.000 0.000 0.266 109 T C 0.863 175.102 174.700 -0.768 0.000 0.849 109 T CA -0.037 61.758 62.100 -0.509 0.000 0.897 109 T CB -0.152 68.311 68.868 -0.675 0.000 1.251 109 T HN 0.045 nan 8.240 nan 0.000 0.564 110 F N 1.595 121.465 119.950 -0.133 0.000 2.577 110 F HA 0.619 5.146 4.527 0.000 0.000 0.276 110 F C 1.320 177.065 175.800 -0.093 0.000 1.032 110 F CA 0.372 58.317 58.000 -0.092 0.000 1.297 110 F CB 0.816 39.765 39.000 -0.085 0.000 1.061 110 F HN 0.394 nan 8.300 nan 0.000 0.680 111 G N 0.572 109.408 108.800 0.062 0.000 2.521 111 G HA2 0.008 3.968 3.960 0.000 0.000 0.589 111 G HA3 0.008 3.968 3.960 0.000 0.000 0.589 111 G C -0.118 174.756 174.900 -0.043 0.000 1.501 111 G CA -0.479 44.615 45.100 -0.010 0.000 0.887 111 G HN 0.138 nan 8.290 nan 0.000 0.654 112 R N 0.378 120.849 120.500 -0.047 0.000 2.132 112 R HA -0.156 4.184 4.340 0.000 0.000 0.233 112 R C 2.256 178.588 176.300 0.053 0.000 1.125 112 R CA 2.331 58.438 56.100 0.011 0.000 0.914 112 R CB -0.260 30.146 30.300 0.177 0.000 0.845 112 R HN 0.606 nan 8.270 nan 0.000 0.431 113 E N -0.188 120.058 120.200 0.076 0.000 2.097 113 E HA -0.179 4.171 4.350 0.000 0.000 0.196 113 E C 1.991 178.638 176.600 0.078 0.000 1.000 113 E CA 1.948 58.397 56.400 0.082 0.000 0.804 113 E CB -0.490 29.254 29.700 0.073 0.000 0.740 113 E HN 0.453 nan 8.360 nan 0.000 0.454 114 T N 0.730 115.326 114.554 0.070 0.000 2.929 114 T HA -0.074 4.276 4.350 0.000 0.000 0.271 114 T C 1.965 176.712 174.700 0.079 0.000 1.085 114 T CA 0.865 63.016 62.100 0.086 0.000 1.125 114 T CB 0.030 68.970 68.868 0.119 0.000 0.874 114 T HN -0.033 nan 8.240 nan 0.000 0.494 115 V N 1.086 121.021 119.914 0.035 0.000 2.341 115 V HA 0.019 4.139 4.120 0.000 0.000 0.240 115 V C 2.416 178.583 176.094 0.121 0.000 1.035 115 V CA 0.962 63.263 62.300 0.001 0.000 1.033 115 V CB -0.654 31.071 31.823 -0.164 0.000 0.678 115 V HN 0.403 nan 8.190 nan 0.000 0.464 116 L N 0.063 121.361 121.223 0.125 0.000 2.034 116 L HA -0.310 4.030 4.340 0.000 0.000 0.217 116 L C 2.386 179.364 176.870 0.181 0.000 1.077 116 L CA 2.077 57.016 54.840 0.164 0.000 0.769 116 L CB -0.870 41.276 42.059 0.144 0.000 0.890 116 L HN 0.397 nan 8.230 nan 0.000 0.435 117 E N -1.451 118.840 120.200 0.152 0.000 2.501 117 E HA -0.218 4.132 4.350 0.000 0.000 0.203 117 E C 1.322 178.025 176.600 0.172 0.000 1.072 117 E CA 0.619 57.103 56.400 0.140 0.000 0.885 117 E CB 0.054 29.817 29.700 0.106 0.000 0.813 117 E HN 0.453 nan 8.360 nan 0.000 0.556 118 Y N 0.049 120.401 120.300 0.087 0.000 2.483 118 Y HA -0.077 4.473 4.550 0.000 0.000 0.243 118 Y C 1.584 177.598 175.900 0.191 0.000 1.024 118 Y CA 0.579 58.743 58.100 0.107 0.000 1.091 118 Y CB -0.649 37.851 38.460 0.068 0.000 1.034 118 Y HN -0.154 nan 8.280 nan 0.000 0.475 119 L N 0.261 121.909 121.223 0.708 0.000 2.386 119 L HA -0.467 3.873 4.340 0.000 0.000 0.248 119 L C 2.179 179.359 176.870 0.517 0.000 1.129 119 L CA 2.828 58.011 54.840 0.571 0.000 0.812 119 L CB -2.119 40.144 42.059 0.340 0.000 0.995 119 L HN 0.395 nan 8.230 nan 0.000 0.419 120 V N -1.403 118.767 119.914 0.426 0.000 2.408 120 V HA -0.487 3.633 4.120 0.000 0.000 0.229 120 V C 2.242 178.523 176.094 0.313 0.000 1.002 120 V CA 2.918 65.447 62.300 0.382 0.000 1.104 120 V CB -1.830 30.135 31.823 0.237 0.000 0.895 120 V HN 0.639 nan 8.190 nan 0.000 0.495 121 S N 0.363 116.178 115.700 0.192 0.000 2.414 121 S HA -0.347 4.123 4.470 0.000 0.000 0.238 121 S C 1.564 176.251 174.600 0.145 0.000 1.055 121 S CA 2.422 60.683 58.200 0.102 0.000 1.174 121 S CB -0.810 62.386 63.200 -0.007 0.000 1.087 121 S HN 0.617 nan 8.310 nan 0.000 0.428 122 F N 2.879 122.818 119.950 -0.019 0.000 2.115 122 F HA -0.178 4.349 4.527 0.000 0.000 0.300 122 F C 2.350 178.250 175.800 0.167 0.000 1.092 122 F CA 1.472 59.498 58.000 0.043 0.000 1.245 122 F CB -1.160 37.882 39.000 0.070 0.000 0.995 122 F HN 0.223 nan 8.300 nan 0.000 0.481 123 G N 0.044 109.142 108.800 0.496 0.000 2.505 123 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 123 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 123 G C 1.728 176.571 174.900 -0.094 0.000 1.145 123 G CA 1.589 46.763 45.100 0.122 0.000 0.761 123 G HN 0.402 nan 8.290 nan 0.000 0.571 124 V N -0.551 119.354 119.914 -0.016 0.000 2.244 124 V HA -0.136 3.984 4.120 0.000 0.000 0.244 124 V C 2.226 178.273 176.094 -0.078 0.000 1.042 124 V CA 1.838 64.106 62.300 -0.055 0.000 1.006 124 V CB -0.925 30.893 31.823 -0.008 0.000 0.641 124 V HN 0.607 nan 8.190 nan 0.000 0.446 125 W N 0.591 121.743 121.300 -0.246 0.000 2.277 125 W HA -0.357 4.303 4.660 0.000 0.000 0.327 125 W C 2.372 178.684 176.519 -0.345 0.000 1.284 125 W CA 2.835 59.989 57.345 -0.317 0.000 1.277 125 W CB -0.371 28.809 29.460 -0.467 0.000 1.141 125 W HN 0.287 nan 8.180 nan 0.000 0.482 126 I N 1.415 121.881 120.570 -0.173 0.000 2.090 126 I HA -0.258 3.912 4.170 0.000 0.000 0.236 126 I C 1.817 177.779 176.117 -0.260 0.000 1.064 126 I CA 1.977 63.143 61.300 -0.224 0.000 1.324 126 I CB -0.543 37.422 38.000 -0.059 0.000 1.044 126 I HN 0.036 nan 8.210 nan 0.000 0.399 127 R N 1.452 121.838 120.500 -0.189 0.000 4.576 127 R HA 0.167 4.507 4.340 0.000 0.000 0.185 127 R C -1.056 175.140 176.300 -0.173 0.000 1.837 127 R CA 0.135 56.136 56.100 -0.166 0.000 1.520 127 R CB -0.799 29.409 30.300 -0.154 0.000 1.403 127 R HN 0.152 nan 8.270 nan 0.000 0.831 128 T N 2.367 116.784 114.554 -0.228 0.000 3.050 128 T HA 0.253 4.603 4.350 0.000 0.000 0.310 128 T C -2.637 171.934 174.700 -0.215 0.000 0.978 128 T CA -1.468 60.515 62.100 -0.195 0.000 1.013 128 T CB 1.982 70.706 68.868 -0.240 0.000 1.000 128 T HN 0.128 nan 8.240 nan 0.000 0.447 129 P HA -0.098 nan 4.420 nan 0.000 0.261 129 P C -1.868 175.247 177.300 -0.309 0.000 1.133 129 P CA -0.510 62.464 63.100 -0.209 0.000 0.756 129 P CB 0.274 31.862 31.700 -0.187 0.000 0.726 130 P HA -0.297 nan 4.420 nan 0.000 0.218 130 P C 1.143 178.250 177.300 -0.321 0.000 1.152 130 P CA 2.347 65.269 63.100 -0.296 0.000 0.857 130 P CB -0.254 31.311 31.700 -0.224 0.000 0.787 131 A N -2.353 120.199 122.820 -0.447 0.000 2.070 131 A HA -0.163 4.157 4.320 0.000 0.000 0.220 131 A C 1.099 178.393 177.584 -0.482 0.000 1.159 131 A CA 1.376 53.085 52.037 -0.546 0.000 0.656 131 A CB -1.260 17.252 19.000 -0.814 0.000 0.800 131 A HN 0.219 nan 8.150 nan 0.000 0.453 132 Y N -1.026 119.177 120.300 -0.163 0.000 2.500 132 Y HA 0.297 4.847 4.550 0.000 0.000 0.246 132 Y C 0.458 176.210 175.900 -0.246 0.000 1.146 132 Y CA -1.031 56.968 58.100 -0.167 0.000 1.230 132 Y CB 0.014 38.388 38.460 -0.144 0.000 1.214 132 Y HN 0.116 nan 8.280 nan 0.000 0.526 133 R N 2.185 122.525 120.500 -0.267 0.000 2.288 133 R HA 0.230 4.570 4.340 0.000 0.000 0.330 133 R C -2.622 173.516 176.300 -0.270 0.000 1.069 133 R CA -1.592 54.164 56.100 -0.574 0.000 0.941 133 R CB -0.112 29.590 30.300 -0.997 0.000 0.998 133 R HN -0.048 nan 8.270 nan 0.000 0.452 134 P HA -0.013 nan 4.420 nan 0.000 0.266 134 P C -1.662 175.791 177.300 0.256 0.000 1.215 134 P CA -1.009 62.161 63.100 0.117 0.000 0.763 134 P CB 0.544 32.343 31.700 0.166 0.000 0.806 135 P HA -0.254 nan 4.420 nan 0.000 0.219 135 P C 0.013 177.437 177.300 0.207 0.000 1.147 135 P CA 1.420 64.624 63.100 0.175 0.000 0.821 135 P CB 0.062 31.810 31.700 0.080 0.000 0.771 136 N N 0.475 119.278 118.700 0.172 0.000 2.555 136 N HA 0.303 5.043 4.740 0.000 0.000 0.244 136 N C 0.412 175.891 175.510 -0.052 0.000 1.114 136 N CA -0.046 53.035 53.050 0.052 0.000 0.963 136 N CB 0.363 38.867 38.487 0.027 0.000 1.276 136 N HN 0.106 nan 8.380 nan 0.000 0.510 137 A N 3.751 126.355 122.820 -0.360 0.000 2.433 137 A HA 0.257 4.577 4.320 0.000 0.000 0.250 137 A C -1.910 175.242 177.584 -0.721 0.000 1.113 137 A CA -0.449 50.845 52.037 -1.237 0.000 0.794 137 A CB -0.385 17.815 19.000 -1.333 0.000 1.067 137 A HN 0.401 nan 8.150 nan 0.000 0.510 138 P HA 0.664 nan 4.420 nan 0.000 0.296 138 P C -0.883 176.296 177.300 -0.201 0.000 1.301 138 P CA -0.068 62.802 63.100 -0.382 0.000 0.862 138 P CB 1.356 32.813 31.700 -0.405 0.000 1.046 139 I N 1.284 121.805 120.570 -0.082 0.000 3.516 139 I HA 0.326 4.496 4.170 0.000 0.000 0.307 139 I C 0.729 176.965 176.117 0.198 0.000 1.157 139 I CA -1.250 60.131 61.300 0.135 0.000 0.983 139 I CB 1.586 39.624 38.000 0.063 0.000 1.351 139 I HN 0.080 nan 8.210 nan 0.000 0.484 140 L N 1.404 122.727 121.223 0.166 0.000 3.036 140 L HA 0.222 4.562 4.340 0.000 0.000 0.237 140 L C 0.643 177.556 176.870 0.071 0.000 1.319 140 L CA 0.050 54.872 54.840 -0.030 0.000 1.112 140 L CB 0.246 42.048 42.059 -0.428 0.000 1.480 140 L HN 0.483 nan 8.230 nan 0.000 0.506 141 S N -0.117 115.662 115.700 0.131 0.000 2.563 141 S HA 0.091 4.561 4.470 0.000 0.000 0.284 141 S C 0.703 175.477 174.600 0.290 0.000 1.331 141 S CA -0.174 58.140 58.200 0.191 0.000 1.047 141 S CB 0.600 63.867 63.200 0.111 0.000 0.859 141 S HN 0.328 nan 8.310 nan 0.000 0.514 142 T N 4.202 118.925 114.554 0.281 0.000 2.766 142 T HA 0.187 4.537 4.350 0.000 0.000 0.295 142 T C 0.264 175.045 174.700 0.136 0.000 1.024 142 T CA -0.394 61.831 62.100 0.208 0.000 1.018 142 T CB 0.056 68.952 68.868 0.047 0.000 1.002 142 T HN 0.603 nan 8.240 nan 0.000 0.532 143 L N 3.409 124.693 121.223 0.100 0.000 3.022 143 L HA -0.007 4.333 4.340 0.000 0.000 0.303 143 L C -1.348 175.552 176.870 0.051 0.000 1.081 143 L CA -0.788 54.095 54.840 0.071 0.000 1.164 143 L CB -0.541 41.548 42.059 0.050 0.000 1.559 143 L HN 0.534 nan 8.230 nan 0.000 0.422 144 P HA -0.071 nan 4.420 nan 0.000 0.234 144 P C 0.767 178.085 177.300 0.030 0.000 1.167 144 P CA 0.679 63.801 63.100 0.038 0.000 0.763 144 P CB 0.089 31.811 31.700 0.037 0.000 0.835 145 E N 0.388 120.608 120.200 0.033 0.000 2.653 145 E HA 0.220 4.570 4.350 0.000 0.000 0.264 145 E C 0.832 177.445 176.600 0.021 0.000 0.949 145 E CA 0.855 57.272 56.400 0.028 0.000 0.953 145 E CB -1.456 28.263 29.700 0.032 0.000 0.925 145 E HN 0.422 nan 8.360 nan 0.000 0.475 146 T N 0.562 115.127 114.554 0.018 0.000 2.716 146 T HA 0.458 4.808 4.350 0.000 0.000 0.335 146 T C 1.555 176.263 174.700 0.012 0.000 1.081 146 T CA 1.716 63.824 62.100 0.014 0.000 1.073 146 T CB -0.254 68.622 68.868 0.012 0.000 0.993 146 T HN 1.150 nan 8.240 nan 0.000 0.547 147 T N 0.676 115.236 114.554 0.010 0.000 3.146 147 T HA 0.665 5.015 4.350 0.000 0.000 0.235 147 T C 2.009 176.713 174.700 0.007 0.000 0.985 147 T CA 2.134 64.239 62.100 0.008 0.000 1.265 147 T CB -1.315 67.556 68.868 0.006 0.000 0.946 147 T HN 2.467 nan 8.240 nan 0.000 0.418 148 V N 0.000 119.918 119.914 0.007 0.000 2.409 148 V HA 0.000 4.120 4.120 0.000 0.000 0.244 148 V CA 0.000 62.304 62.300 0.006 0.000 1.235 148 V CB 0.000 31.827 31.823 0.007 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556