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 3eik_1_A DATA FIRST_RESID 20 DATA SEQUENCE GIIPTLQNVV ATVNLSCKLD LKNIALRARN AEYNPKRFAA VIMRIREPKT DATA SEQUENCE TALIFASGKM VITGAKSEKS SRMAAQRYAK IIHKLGFNAT FDDFKIQNIV DATA SEQUENCE SSCDIKFSIR LEGLAYAHSN YCSYEPELFP GLIYRMVKPK IVLLIFVSGK DATA SEQUENCE IVLTGAKVRD DIYQAFNNIY PVLIQHRK 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 20 G C 0.000 174.846 174.900 -0.090 0.000 0.946 20 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 21 I N 0.697 121.221 120.570 -0.075 0.000 2.406 21 I HA 0.331 4.500 4.170 -0.002 0.000 0.249 21 I C 0.975 176.961 176.117 -0.218 0.000 1.122 21 I CA 0.068 61.319 61.300 -0.081 0.000 1.431 21 I CB -0.314 37.690 38.000 0.008 0.000 1.087 21 I HN 0.292 nan 8.210 nan 0.000 0.424 22 I N 3.109 123.567 120.570 -0.187 0.000 2.471 22 I HA 0.167 4.336 4.170 -0.002 0.000 0.286 22 I C -1.973 174.010 176.117 -0.223 0.000 1.079 22 I CA -1.757 59.401 61.300 -0.236 0.000 1.398 22 I CB 0.070 37.941 38.000 -0.215 0.000 1.403 22 I HN 0.003 nan 8.210 nan 0.000 0.530 23 P HA -0.014 nan 4.420 nan 0.000 0.262 23 P C -0.706 176.601 177.300 0.012 0.000 1.182 23 P CA 0.284 63.305 63.100 -0.131 0.000 0.761 23 P CB 0.304 31.986 31.700 -0.029 0.000 0.795 24 T N 4.480 119.018 114.554 -0.026 0.000 2.794 24 T HA 0.356 4.705 4.350 -0.002 0.000 0.280 24 T C 0.220 174.922 174.700 0.002 0.000 0.987 24 T CA -0.611 61.490 62.100 0.002 0.000 0.993 24 T CB 0.338 69.195 68.868 -0.019 0.000 0.939 24 T HN 0.156 nan 8.240 nan 0.000 0.449 25 L N 3.841 125.072 121.223 0.014 0.000 2.462 25 L HA 0.146 4.485 4.340 -0.002 0.000 0.272 25 L C 1.402 178.274 176.870 0.003 0.000 1.166 25 L CA -0.247 54.594 54.840 0.003 0.000 0.880 25 L CB 0.477 42.538 42.059 0.003 0.000 1.142 25 L HN 0.644 nan 8.230 nan 0.000 0.473 26 Q N 1.876 121.677 119.800 0.001 0.000 2.394 26 Q HA 0.147 4.485 4.340 -0.002 0.000 0.218 26 Q C 0.046 176.051 176.000 0.008 0.000 0.907 26 Q CA 0.507 56.311 55.803 0.002 0.000 0.919 26 Q CB 0.474 29.211 28.738 -0.001 0.000 1.051 26 Q HN 0.659 nan 8.270 nan 0.000 0.538 27 N N -0.781 117.925 118.700 0.010 0.000 2.367 27 N HA 0.310 5.049 4.740 -0.002 0.000 0.278 27 N C -1.930 173.591 175.510 0.019 0.000 1.117 27 N CA -0.292 52.768 53.050 0.016 0.000 0.867 27 N CB 2.119 40.614 38.487 0.014 0.000 1.649 27 N HN -0.281 nan 8.380 nan 0.000 0.479 28 V N 2.206 122.139 119.914 0.031 0.000 2.487 28 V HA 0.569 4.688 4.120 -0.002 0.000 0.298 28 V C -0.515 175.602 176.094 0.039 0.000 1.028 28 V CA -0.754 61.567 62.300 0.036 0.000 0.860 28 V CB 1.675 33.534 31.823 0.060 0.000 0.991 28 V HN 0.467 nan 8.190 nan 0.000 0.427 29 V N 3.845 123.768 119.914 0.015 0.000 2.417 29 V HA 0.908 5.026 4.120 -0.002 0.000 0.291 29 V C 0.300 176.366 176.094 -0.047 0.000 1.024 29 V CA -0.266 62.034 62.300 0.000 0.000 0.861 29 V CB 1.528 33.347 31.823 -0.005 0.000 0.985 29 V HN 1.045 nan 8.190 nan 0.000 0.436 30 A N 3.455 126.235 122.820 -0.067 0.000 2.430 30 A HA 1.008 5.326 4.320 -0.002 0.000 0.300 30 A C -0.144 177.314 177.584 -0.211 0.000 1.124 30 A CA -0.432 51.462 52.037 -0.239 0.000 0.766 30 A CB 2.175 20.956 19.000 -0.365 0.000 1.328 30 A HN 0.905 nan 8.150 nan 0.000 0.424 31 T N -1.679 112.674 114.554 -0.335 0.000 2.907 31 T HA 0.803 5.151 4.350 -0.002 0.000 0.292 31 T C -0.411 174.130 174.700 -0.265 0.000 1.043 31 T CA -0.150 61.821 62.100 -0.216 0.000 1.003 31 T CB 1.006 69.772 68.868 -0.170 0.000 1.084 31 T HN 2.024 nan 8.240 nan 0.000 0.483 32 V N -0.814 119.007 119.914 -0.156 0.000 3.087 32 V HA 0.668 4.786 4.120 -0.002 0.000 0.306 32 V C -0.985 175.034 176.094 -0.124 0.000 1.187 32 V CA -1.230 60.953 62.300 -0.195 0.000 0.999 32 V CB 1.839 33.503 31.823 -0.265 0.000 1.049 32 V HN 1.137 nan 8.190 nan 0.000 0.431 33 N N 1.498 120.119 118.700 -0.130 0.000 2.424 33 N HA 0.521 5.259 4.740 -0.002 0.000 0.271 33 N C 0.445 175.934 175.510 -0.033 0.000 0.985 33 N CA -0.776 52.233 53.050 -0.067 0.000 0.921 33 N CB 1.650 40.100 38.487 -0.061 0.000 1.149 33 N HN 0.823 nan 8.380 nan 0.000 0.492 34 L N 2.033 123.262 121.223 0.010 0.000 2.313 34 L HA 0.058 4.396 4.340 -0.002 0.000 0.214 34 L C 0.402 177.312 176.870 0.065 0.000 1.119 34 L CA 0.255 55.133 54.840 0.062 0.000 0.809 34 L CB -0.179 41.925 42.059 0.074 0.000 0.933 34 L HN 0.664 nan 8.230 nan 0.000 0.449 35 S N -0.611 115.109 115.700 0.035 0.000 3.884 35 S HA -0.176 4.292 4.470 -0.002 0.000 0.374 35 S C -0.332 174.294 174.600 0.043 0.000 0.971 35 S CA 0.483 58.703 58.200 0.032 0.000 1.152 35 S CB -1.759 61.462 63.200 0.035 0.000 0.877 35 S HN 0.537 nan 8.310 nan 0.000 0.491 36 C N 0.979 120.303 119.300 0.041 0.000 3.119 36 C HA 0.282 4.741 4.460 -0.002 0.000 0.440 36 C C -1.308 173.707 174.990 0.042 0.000 0.955 36 C CA -1.004 58.045 59.018 0.051 0.000 1.088 36 C CB 0.606 28.393 27.740 0.079 0.000 1.551 36 C HN 0.476 nan 8.230 nan 0.000 0.641 37 K N 4.037 124.461 120.400 0.039 0.000 2.350 37 K HA 0.558 4.877 4.320 -0.002 0.000 0.279 37 K C -0.464 176.154 176.600 0.030 0.000 1.027 37 K CA 0.175 56.478 56.287 0.026 0.000 0.969 37 K CB 0.521 33.037 32.500 0.027 0.000 0.954 37 K HN 0.635 nan 8.250 nan 0.000 0.474 38 L N 1.416 122.618 121.223 -0.036 0.000 2.334 38 L HA 0.239 4.578 4.340 -0.002 0.000 0.273 38 L C 0.347 177.149 176.870 -0.113 0.000 1.013 38 L CA -0.930 53.833 54.840 -0.128 0.000 0.816 38 L CB 1.452 43.308 42.059 -0.339 0.000 1.278 38 L HN 0.467 nan 8.230 nan 0.000 0.431 39 D N 2.483 122.862 120.400 -0.035 0.000 2.393 39 D HA 0.165 4.803 4.640 -0.002 0.000 0.232 39 D C 0.917 177.125 176.300 -0.153 0.000 1.192 39 D CA -0.005 53.989 54.000 -0.009 0.000 0.882 39 D CB 0.998 41.892 40.800 0.157 0.000 1.038 39 D HN 0.449 nan 8.370 nan 0.000 0.499 40 L N 3.330 124.365 121.223 -0.314 0.000 2.046 40 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 40 L C 2.456 179.043 176.870 -0.472 0.000 1.077 40 L CA 0.947 55.437 54.840 -0.585 0.000 0.747 40 L CB -0.254 41.131 42.059 -1.123 0.000 0.896 40 L HN 0.350 nan 8.230 nan 0.000 0.432 41 K N 0.158 120.399 120.400 -0.265 0.000 2.063 41 K HA -0.240 4.078 4.320 -0.002 0.000 0.208 41 K C 1.912 178.547 176.600 0.059 0.000 1.048 41 K CA 1.998 58.320 56.287 0.058 0.000 0.928 41 K CB -0.144 32.442 32.500 0.143 0.000 0.713 41 K HN 0.196 nan 8.250 nan 0.000 0.442 42 N N 0.666 119.402 118.700 0.060 0.000 2.216 42 N HA -0.053 4.686 4.740 -0.002 0.000 0.183 42 N C 1.554 177.164 175.510 0.166 0.000 1.017 42 N CA 0.758 53.890 53.050 0.136 0.000 0.861 42 N CB 0.073 38.684 38.487 0.207 0.000 0.986 42 N HN 0.090 nan 8.380 nan 0.000 0.428 43 I N 0.300 120.921 120.570 0.084 0.000 2.163 43 I HA -0.271 3.898 4.170 -0.002 0.000 0.243 43 I C 2.308 178.449 176.117 0.040 0.000 1.085 43 I CA 1.195 62.511 61.300 0.026 0.000 1.347 43 I CB -0.462 37.413 38.000 -0.207 0.000 1.044 43 I HN 0.204 nan 8.210 nan 0.000 0.408 44 A N 0.649 123.483 122.820 0.022 0.000 1.908 44 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 44 A C 2.263 179.890 177.584 0.073 0.000 1.181 44 A CA 1.729 53.804 52.037 0.063 0.000 0.627 44 A CB -0.834 18.242 19.000 0.126 0.000 0.818 44 A HN 0.398 nan 8.150 nan 0.000 0.445 45 L N -0.255 121.016 121.223 0.081 0.000 2.017 45 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 45 L C 2.438 179.349 176.870 0.068 0.000 1.073 45 L CA 2.116 57.000 54.840 0.072 0.000 0.745 45 L CB -0.473 41.630 42.059 0.073 0.000 0.894 45 L HN 0.362 nan 8.230 nan 0.000 0.432 46 R N -0.227 120.325 120.500 0.086 0.000 2.161 46 R HA 0.239 4.577 4.340 -0.002 0.000 0.213 46 R C 0.866 177.212 176.300 0.076 0.000 1.055 46 R CA 0.486 56.636 56.100 0.083 0.000 0.996 46 R CB -0.372 29.994 30.300 0.109 0.000 0.901 46 R HN 0.413 nan 8.270 nan 0.000 0.456 47 A N 1.277 124.144 122.820 0.078 0.000 2.401 47 A HA 0.160 4.479 4.320 -0.002 0.000 0.259 47 A C 0.675 178.289 177.584 0.051 0.000 1.103 47 A CA -0.342 51.735 52.037 0.067 0.000 0.789 47 A CB 0.493 19.531 19.000 0.064 0.000 1.035 47 A HN 0.245 nan 8.150 nan 0.000 0.491 48 R N 1.507 122.033 120.500 0.043 0.000 2.120 48 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 48 R C 0.119 176.438 176.300 0.032 0.000 1.123 48 R CA 1.532 57.652 56.100 0.033 0.000 0.975 48 R CB -0.018 30.297 30.300 0.025 0.000 0.866 48 R HN 0.800 nan 8.270 nan 0.000 0.446 49 N N -0.186 118.537 118.700 0.039 0.000 2.679 49 N HA 0.308 5.047 4.740 -0.002 0.000 0.302 49 N C -1.649 173.888 175.510 0.044 0.000 1.941 49 N CA -0.247 52.825 53.050 0.038 0.000 0.875 49 N CB 1.680 40.190 38.487 0.039 0.000 1.278 49 N HN 0.078 nan 8.380 nan 0.000 0.490 50 A N 1.416 124.259 122.820 0.039 0.000 2.520 50 A HA 0.544 4.863 4.320 -0.002 0.000 0.298 50 A C -1.034 176.574 177.584 0.039 0.000 1.051 50 A CA -0.682 51.374 52.037 0.032 0.000 0.690 50 A CB 1.593 20.610 19.000 0.028 0.000 1.281 50 A HN 0.401 nan 8.150 nan 0.000 0.402 51 E N 0.402 120.627 120.200 0.043 0.000 2.343 51 E HA 0.667 5.016 4.350 -0.002 0.000 0.270 51 E C -2.021 174.667 176.600 0.147 0.000 0.895 51 E CA -0.743 55.699 56.400 0.070 0.000 0.767 51 E CB 2.210 31.930 29.700 0.034 0.000 1.248 51 E HN 0.674 nan 8.360 nan 0.000 0.440 52 Y N 1.802 122.097 120.300 -0.008 0.000 2.315 52 Y HA 0.413 4.965 4.550 0.003 0.000 0.324 52 Y C -1.879 174.026 175.900 0.007 0.000 1.062 52 Y CA -1.119 56.978 58.100 -0.005 0.000 1.159 52 Y CB 1.544 39.996 38.460 -0.014 0.000 1.145 52 Y HN 0.682 nan 8.280 nan 0.000 0.442 53 N N 8.573 127.072 118.700 -0.336 0.000 2.716 53 N HA 0.275 5.014 4.740 -0.002 0.000 0.253 53 N C -2.364 172.919 175.510 -0.378 0.000 1.170 53 N CA -1.463 51.388 53.050 -0.331 0.000 0.807 53 N CB 1.565 39.978 38.487 -0.123 0.000 1.183 53 N HN 0.348 nan 8.380 nan 0.000 0.524 54 P HA -0.203 nan 4.420 nan 0.000 0.219 54 P C 0.509 177.710 177.300 -0.165 0.000 1.146 54 P CA 1.209 64.074 63.100 -0.392 0.000 0.808 54 P CB 0.399 31.879 31.700 -0.366 0.000 0.779 55 K N -0.663 119.656 120.400 -0.136 0.000 2.365 55 K HA 0.008 4.327 4.320 -0.002 0.000 0.199 55 K C 2.184 178.765 176.600 -0.032 0.000 1.045 55 K CA 0.628 56.874 56.287 -0.068 0.000 0.962 55 K CB 0.047 32.513 32.500 -0.057 0.000 0.759 55 K HN 0.067 nan 8.250 nan 0.000 0.469 56 R N -0.662 119.826 120.500 -0.020 0.000 2.195 56 R HA 0.194 4.532 4.340 -0.002 0.000 0.197 56 R C -0.046 176.356 176.300 0.170 0.000 0.990 56 R CA 0.385 56.514 56.100 0.048 0.000 1.048 56 R CB 0.360 30.678 30.300 0.030 0.000 0.997 56 R HN 0.049 nan 8.270 nan 0.000 0.502 57 F N -0.707 119.207 119.950 -0.061 0.000 2.639 57 F HA 0.368 4.893 4.527 -0.004 0.000 0.320 57 F C -0.958 174.832 175.800 -0.017 0.000 1.128 57 F CA -0.919 57.064 58.000 -0.030 0.000 1.037 57 F CB 1.429 40.407 39.000 -0.036 0.000 1.288 57 F HN -0.069 nan 8.300 nan 0.000 0.463 58 A N 4.228 126.792 122.820 -0.426 0.000 2.840 58 A HA 0.764 5.082 4.320 -0.002 0.000 0.269 58 A C -0.057 177.467 177.584 -0.100 0.000 1.439 58 A CA 0.698 52.649 52.037 -0.144 0.000 1.083 58 A CB -1.009 17.925 19.000 -0.110 0.000 1.019 58 A HN 1.254 nan 8.150 nan 0.000 0.607 59 A N -0.985 121.824 122.820 -0.019 0.000 2.606 59 A HA 0.616 4.934 4.320 -0.002 0.000 0.293 59 A C -0.650 176.990 177.584 0.093 0.000 1.082 59 A CA -0.456 51.453 52.037 -0.213 0.000 0.685 59 A CB 0.678 19.125 19.000 -0.923 0.000 1.284 59 A HN 0.408 nan 8.150 nan 0.000 0.408 60 V N 1.516 121.373 119.914 -0.095 0.000 2.637 60 V HA 0.220 4.339 4.120 -0.002 0.000 0.296 60 V C -0.075 175.974 176.094 -0.075 0.000 1.046 60 V CA 0.413 62.696 62.300 -0.030 0.000 1.066 60 V CB 0.815 32.540 31.823 -0.163 0.000 0.968 60 V HN 0.557 nan 8.190 nan 0.000 0.483 61 I N 6.145 126.697 120.570 -0.031 0.000 2.330 61 I HA 0.454 4.623 4.170 -0.002 0.000 0.289 61 I C -0.109 175.966 176.117 -0.069 0.000 1.001 61 I CA 0.020 61.261 61.300 -0.097 0.000 1.193 61 I CB 1.184 39.112 38.000 -0.121 0.000 1.345 61 I HN 0.572 nan 8.210 nan 0.000 0.461 62 M N 7.076 126.618 119.600 -0.097 0.000 2.383 62 M HA 0.576 5.055 4.480 -0.002 0.000 0.325 62 M C -1.327 175.009 176.300 0.061 0.000 1.092 62 M CA -0.389 54.906 55.300 -0.009 0.000 0.961 62 M CB 1.813 34.416 32.600 0.005 0.000 1.672 62 M HN 0.507 nan 8.290 nan 0.000 0.438 63 R N 5.222 125.810 120.500 0.146 0.000 2.628 63 R HA 0.661 5.000 4.340 -0.002 0.000 0.288 63 R C -1.043 175.359 176.300 0.169 0.000 0.980 63 R CA -0.795 55.411 56.100 0.176 0.000 0.891 63 R CB 2.182 32.524 30.300 0.069 0.000 1.188 63 R HN 0.823 nan 8.270 nan 0.000 0.450 64 I N -1.120 119.539 120.570 0.148 0.000 2.607 64 I HA 0.466 4.634 4.170 -0.002 0.000 0.305 64 I C 0.838 176.956 176.117 0.001 0.000 0.995 64 I CA -1.126 60.172 61.300 -0.003 0.000 1.148 64 I CB 2.066 39.954 38.000 -0.186 0.000 1.323 64 I HN 0.485 nan 8.210 nan 0.000 0.461 65 R N 2.072 122.560 120.500 -0.019 0.000 2.089 65 R HA 0.095 4.434 4.340 -0.002 0.000 0.222 65 R C -0.032 176.258 176.300 -0.016 0.000 1.151 65 R CA 1.187 57.279 56.100 -0.013 0.000 0.908 65 R CB -0.147 30.142 30.300 -0.018 0.000 0.813 65 R HN 0.690 nan 8.270 nan 0.000 0.440 66 E N 1.170 121.353 120.200 -0.029 0.000 2.185 66 E HA 0.295 4.643 4.350 -0.002 0.000 0.261 66 E C -2.368 174.208 176.600 -0.039 0.000 0.879 66 E CA -2.001 54.383 56.400 -0.026 0.000 0.756 66 E CB 1.887 31.573 29.700 -0.024 0.000 1.152 66 E HN 0.120 nan 8.360 nan 0.000 0.416 67 P HA 0.080 nan 4.420 nan 0.000 0.274 67 P C -0.756 176.545 177.300 0.001 0.000 1.237 67 P CA -0.576 62.518 63.100 -0.010 0.000 0.793 67 P CB 0.586 32.285 31.700 -0.001 0.000 0.977 68 K N 1.308 121.715 120.400 0.011 0.000 2.336 68 K HA 0.297 4.616 4.320 -0.002 0.000 0.290 68 K C -0.197 176.432 176.600 0.049 0.000 1.067 68 K CA 0.096 56.397 56.287 0.024 0.000 0.962 68 K CB -0.520 31.989 32.500 0.015 0.000 1.008 68 K HN 0.659 nan 8.250 nan 0.000 0.467 69 T N -0.248 114.359 114.554 0.088 0.000 2.865 69 T HA 0.493 4.842 4.350 -0.002 0.000 0.294 69 T C -0.579 174.229 174.700 0.180 0.000 1.119 69 T CA -0.914 61.270 62.100 0.141 0.000 1.007 69 T CB 1.896 70.894 68.868 0.216 0.000 1.225 69 T HN 0.257 nan 8.240 nan 0.000 0.515 70 T N 1.023 115.647 114.554 0.117 0.000 2.886 70 T HA 0.764 5.112 4.350 -0.002 0.000 0.292 70 T C -0.664 173.923 174.700 -0.187 0.000 1.012 70 T CA -0.637 61.465 62.100 0.003 0.000 0.982 70 T CB 1.399 70.237 68.868 -0.051 0.000 1.018 70 T HN 1.086 nan 8.240 nan 0.000 0.451 71 A N 3.524 126.057 122.820 -0.478 0.000 2.317 71 A HA 0.779 5.098 4.320 -0.002 0.000 0.327 71 A C -0.950 176.431 177.584 -0.338 0.000 1.178 71 A CA -0.697 50.963 52.037 -0.628 0.000 0.817 71 A CB 0.488 18.684 19.000 -1.339 0.000 1.189 71 A HN 0.632 nan 8.150 nan 0.000 0.489 72 L N 3.579 124.674 121.223 -0.214 0.000 2.280 72 L HA 0.457 4.796 4.340 -0.002 0.000 0.287 72 L C -0.444 176.259 176.870 -0.280 0.000 1.023 72 L CA 0.060 54.770 54.840 -0.217 0.000 0.819 72 L CB 0.432 42.467 42.059 -0.041 0.000 1.212 72 L HN 0.587 nan 8.230 nan 0.000 0.420 73 I N 4.007 124.358 120.570 -0.365 0.000 2.354 73 I HA 0.339 4.508 4.170 -0.002 0.000 0.286 73 I C -0.290 175.619 176.117 -0.346 0.000 1.007 73 I CA -0.354 60.795 61.300 -0.251 0.000 1.167 73 I CB 0.899 38.776 38.000 -0.205 0.000 1.320 73 I HN 0.263 nan 8.210 nan 0.000 0.458 74 F N 3.221 123.131 119.950 -0.066 0.000 2.378 74 F HA 0.454 4.980 4.527 -0.003 0.000 0.325 74 F C 1.496 177.239 175.800 -0.094 0.000 1.097 74 F CA -0.373 57.587 58.000 -0.067 0.000 1.079 74 F CB 1.273 40.241 39.000 -0.053 0.000 1.240 74 F HN 0.498 nan 8.300 nan 0.000 0.519 75 A N 0.591 123.471 122.820 0.100 0.000 1.933 75 A HA -0.175 4.143 4.320 -0.002 0.000 0.218 75 A C 2.195 179.795 177.584 0.028 0.000 1.175 75 A CA 1.954 53.997 52.037 0.010 0.000 0.628 75 A CB -1.307 17.700 19.000 0.012 0.000 0.814 75 A HN 0.786 nan 8.150 nan 0.000 0.444 76 S N -1.753 113.983 115.700 0.059 0.000 2.465 76 S HA 0.194 4.663 4.470 -0.002 0.000 0.241 76 S C 1.656 176.267 174.600 0.018 0.000 1.000 76 S CA 1.512 59.725 58.200 0.022 0.000 0.964 76 S CB -0.588 62.608 63.200 -0.007 0.000 0.763 76 S HN 1.971 nan 8.310 nan 0.000 0.512 77 G N 0.483 109.303 108.800 0.034 0.000 2.213 77 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.226 77 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.226 77 G C -0.010 174.911 174.900 0.037 0.000 0.992 77 G CA -0.057 45.056 45.100 0.022 0.000 0.632 77 G HN 0.479 nan 8.290 nan 0.000 0.511 78 K N 0.563 120.993 120.400 0.051 0.000 2.401 78 K HA 0.491 4.810 4.320 -0.002 0.000 0.278 78 K C 0.157 176.860 176.600 0.172 0.000 1.018 78 K CA 0.079 56.391 56.287 0.043 0.000 0.981 78 K CB 1.283 33.743 32.500 -0.067 0.000 0.933 78 K HN 0.499 nan 8.250 nan 0.000 0.477 79 M N 2.366 122.028 119.600 0.103 0.000 2.326 79 M HA 0.257 4.736 4.480 -0.002 0.000 0.306 79 M C -1.468 174.888 176.300 0.093 0.000 1.054 79 M CA -0.828 54.543 55.300 0.118 0.000 0.922 79 M CB 1.755 34.375 32.600 0.033 0.000 1.632 79 M HN 0.191 nan 8.290 nan 0.000 0.436 80 V N 5.764 125.765 119.914 0.145 0.000 2.435 80 V HA 0.519 4.638 4.120 -0.002 0.000 0.290 80 V C -0.650 175.450 176.094 0.010 0.000 1.030 80 V CA -0.610 61.744 62.300 0.089 0.000 0.881 80 V CB 1.642 33.578 31.823 0.190 0.000 0.983 80 V HN 0.734 nan 8.190 nan 0.000 0.445 81 I N 3.915 124.493 120.570 0.013 0.000 2.378 81 I HA 0.635 4.804 4.170 -0.002 0.000 0.291 81 I C 0.179 176.324 176.117 0.047 0.000 0.992 81 I CA 0.248 61.563 61.300 0.025 0.000 1.154 81 I CB 2.020 40.113 38.000 0.154 0.000 1.315 81 I HN 0.674 nan 8.210 nan 0.000 0.448 82 T N 3.015 117.591 114.554 0.036 0.000 2.883 82 T HA 0.649 4.998 4.350 -0.002 0.000 0.296 82 T C 0.550 175.281 174.700 0.051 0.000 1.117 82 T CA 0.165 62.287 62.100 0.037 0.000 1.006 82 T CB 1.477 70.352 68.868 0.011 0.000 1.191 82 T HN 1.006 nan 8.240 nan 0.000 0.508 83 G N 0.938 109.764 108.800 0.043 0.000 2.213 83 G HA2 0.017 3.975 3.960 -0.002 0.000 0.236 83 G HA3 0.017 3.975 3.960 -0.002 0.000 0.236 83 G C 0.451 175.382 174.900 0.051 0.000 0.991 83 G CA 0.183 45.308 45.100 0.041 0.000 0.629 83 G HN 1.313 nan 8.290 nan 0.000 0.517 84 A N 0.044 122.906 122.820 0.070 0.000 2.386 84 A HA 0.648 4.967 4.320 -0.002 0.000 0.248 84 A C 1.202 178.816 177.584 0.050 0.000 1.082 84 A CA 0.713 52.791 52.037 0.069 0.000 0.789 84 A CB 0.393 19.454 19.000 0.100 0.000 1.025 84 A HN 0.173 nan 8.150 nan 0.000 0.490 85 K N 0.351 120.775 120.400 0.040 0.000 2.358 85 K HA 0.156 4.475 4.320 -0.002 0.000 0.200 85 K C 0.074 176.692 176.600 0.030 0.000 1.030 85 K CA 0.817 57.121 56.287 0.029 0.000 1.097 85 K CB 0.032 32.544 32.500 0.020 0.000 0.862 85 K HN 0.839 nan 8.250 nan 0.000 0.534 86 S N -1.064 114.660 115.700 0.041 0.000 2.588 86 S HA 0.319 4.787 4.470 -0.002 0.000 0.269 86 S C 0.355 174.994 174.600 0.065 0.000 1.157 86 S CA -0.721 57.504 58.200 0.041 0.000 0.824 86 S CB 1.607 64.826 63.200 0.031 0.000 1.126 86 S HN -0.087 nan 8.310 nan 0.000 0.464 87 E N 1.470 121.710 120.200 0.067 0.000 2.085 87 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 87 E C 1.748 178.399 176.600 0.085 0.000 0.994 87 E CA 1.683 58.147 56.400 0.107 0.000 0.801 87 E CB -0.182 29.572 29.700 0.090 0.000 0.743 87 E HN 0.718 nan 8.360 nan 0.000 0.453 88 K N 0.445 120.867 120.400 0.037 0.000 2.026 88 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 88 K C 2.149 178.745 176.600 -0.007 0.000 1.048 88 K CA 1.663 57.948 56.287 -0.003 0.000 0.929 88 K CB -0.092 32.404 32.500 -0.006 0.000 0.713 88 K HN -0.008 nan 8.250 nan 0.000 0.439 89 S N 0.154 115.866 115.700 0.020 0.000 2.399 89 S HA -0.129 4.340 4.470 -0.002 0.000 0.231 89 S C 1.936 176.573 174.600 0.061 0.000 1.022 89 S CA 1.312 59.526 58.200 0.025 0.000 0.983 89 S CB -0.240 62.978 63.200 0.031 0.000 0.803 89 S HN 0.427 nan 8.310 nan 0.000 0.480 90 S N 1.353 117.121 115.700 0.113 0.000 2.355 90 S HA -0.067 4.402 4.470 -0.002 0.000 0.222 90 S C 1.993 176.721 174.600 0.214 0.000 1.031 90 S CA 0.906 59.240 58.200 0.225 0.000 0.993 90 S CB -0.127 63.273 63.200 0.333 0.000 0.859 90 S HN 0.454 nan 8.310 nan 0.000 0.453 91 R N 0.236 120.721 120.500 -0.024 0.000 2.073 91 R HA 0.001 4.340 4.340 -0.002 0.000 0.234 91 R C 2.582 178.768 176.300 -0.189 0.000 1.134 91 R CA 1.809 57.667 56.100 -0.402 0.000 0.952 91 R CB -0.427 29.550 30.300 -0.538 0.000 0.850 91 R HN 0.457 nan 8.270 nan 0.000 0.433 92 M N 0.254 119.784 119.600 -0.117 0.000 2.108 92 M HA -0.167 4.311 4.480 -0.002 0.000 0.261 92 M C 2.571 178.829 176.300 -0.070 0.000 1.066 92 M CA 1.841 57.076 55.300 -0.108 0.000 1.107 92 M CB -0.393 32.159 32.600 -0.080 0.000 1.356 92 M HN 0.275 nan 8.290 nan 0.000 0.406 93 A N 0.465 123.293 122.820 0.013 0.000 1.858 93 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 93 A C 2.398 180.092 177.584 0.183 0.000 1.190 93 A CA 2.017 54.083 52.037 0.049 0.000 0.617 93 A CB -1.098 18.014 19.000 0.186 0.000 0.827 93 A HN 0.498 nan 8.150 nan 0.000 0.443 94 A N -0.763 122.256 122.820 0.332 0.000 1.917 94 A HA -0.277 4.042 4.320 -0.002 0.000 0.219 94 A C 2.133 179.924 177.584 0.345 0.000 1.182 94 A CA 1.917 54.257 52.037 0.504 0.000 0.633 94 A CB -0.664 18.781 19.000 0.742 0.000 0.819 94 A HN 0.678 nan 8.150 nan 0.000 0.448 95 Q N -0.977 118.822 119.800 -0.002 0.000 2.084 95 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 95 Q C 2.406 178.326 176.000 -0.134 0.000 0.978 95 Q CA 1.488 57.141 55.803 -0.250 0.000 0.844 95 Q CB -0.159 28.345 28.738 -0.389 0.000 0.898 95 Q HN 0.631 nan 8.270 nan 0.000 0.426 96 R N -0.503 119.914 120.500 -0.138 0.000 2.081 96 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 96 R C 2.020 178.198 176.300 -0.203 0.000 1.131 96 R CA 1.430 57.407 56.100 -0.205 0.000 0.960 96 R CB -0.233 29.888 30.300 -0.298 0.000 0.856 96 R HN 0.308 nan 8.270 nan 0.000 0.436 97 Y N 0.465 120.753 120.300 -0.019 0.000 2.181 97 Y HA -0.167 4.382 4.550 -0.002 0.000 0.288 97 Y C 2.522 178.374 175.900 -0.081 0.000 1.146 97 Y CA 1.102 59.189 58.100 -0.023 0.000 1.164 97 Y CB -0.656 37.816 38.460 0.020 0.000 0.982 97 Y HN 0.118 nan 8.280 nan 0.000 0.515 98 A N 0.273 123.134 122.820 0.069 0.000 1.865 98 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 98 A C 2.274 179.485 177.584 -0.621 0.000 1.191 98 A CA 2.124 54.047 52.037 -0.191 0.000 0.623 98 A CB -0.787 18.229 19.000 0.025 0.000 0.826 98 A HN 0.427 nan 8.150 nan 0.000 0.444 99 K N -0.437 119.772 120.400 -0.319 0.000 2.044 99 K HA -0.167 4.152 4.320 -0.002 0.000 0.210 99 K C 1.870 178.406 176.600 -0.107 0.000 1.049 99 K CA 1.890 58.065 56.287 -0.188 0.000 0.927 99 K CB -0.371 32.077 32.500 -0.087 0.000 0.713 99 K HN 0.525 nan 8.250 nan 0.000 0.443 100 I N 1.106 121.631 120.570 -0.075 0.000 2.163 100 I HA -0.311 3.857 4.170 -0.002 0.000 0.243 100 I C 2.163 178.310 176.117 0.049 0.000 1.085 100 I CA 0.849 62.149 61.300 -0.000 0.000 1.347 100 I CB -0.229 37.783 38.000 0.020 0.000 1.044 100 I HN 0.229 nan 8.210 nan 0.000 0.408 101 I N 0.248 120.826 120.570 0.014 0.000 2.286 101 I HA -0.268 3.901 4.170 -0.002 0.000 0.248 101 I C 2.634 178.917 176.117 0.277 0.000 1.115 101 I CA 1.731 63.093 61.300 0.104 0.000 1.392 101 I CB -1.616 36.398 38.000 0.024 0.000 1.065 101 I HN 0.314 nan 8.210 nan 0.000 0.418 102 H N 1.400 120.566 119.070 0.160 0.000 2.326 102 H HA -0.064 4.490 4.556 -0.003 0.000 0.301 102 H C 2.093 177.486 175.328 0.107 0.000 1.081 102 H CA 1.039 57.169 56.048 0.137 0.000 1.334 102 H CB -0.427 29.391 29.762 0.094 0.000 1.385 102 H HN 0.307 nan 8.280 nan 0.000 0.504 103 K N 0.184 120.703 120.400 0.199 0.000 2.280 103 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 103 K C 1.413 178.077 176.600 0.107 0.000 1.047 103 K CA 0.347 56.705 56.287 0.119 0.000 0.942 103 K CB 0.069 32.614 32.500 0.076 0.000 0.739 103 K HN 0.024 nan 8.250 nan 0.000 0.457 104 L N -0.239 121.083 121.223 0.165 0.000 2.610 104 L HA 0.065 4.404 4.340 -0.002 0.000 0.232 104 L C 1.157 178.049 176.870 0.038 0.000 1.149 104 L CA 1.119 56.061 54.840 0.171 0.000 0.872 104 L CB -0.294 41.974 42.059 0.349 0.000 0.992 104 L HN 0.431 nan 8.230 nan 0.000 0.447 105 G N -1.908 106.915 108.800 0.038 0.000 2.131 105 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.223 105 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.223 105 G C 0.185 174.940 174.900 -0.243 0.000 0.990 105 G CA -0.294 44.735 45.100 -0.118 0.000 0.671 105 G HN 0.179 nan 8.290 nan 0.000 0.521 106 F N 0.405 120.403 119.950 0.079 0.000 2.399 106 F HA 0.497 5.022 4.527 -0.003 0.000 0.328 106 F C 0.953 176.800 175.800 0.079 0.000 1.084 106 F CA -1.095 56.950 58.000 0.075 0.000 1.053 106 F CB 0.936 39.987 39.000 0.085 0.000 1.209 106 F HN -0.111 nan 8.300 nan 0.000 0.502 107 N N 2.236 121.066 118.700 0.216 0.000 3.250 107 N HA 0.278 5.016 4.740 -0.002 0.000 0.307 107 N C -0.420 175.147 175.510 0.095 0.000 1.355 107 N CA -0.059 53.043 53.050 0.087 0.000 1.192 107 N CB 0.371 38.886 38.487 0.046 0.000 1.478 107 N HN 0.555 nan 8.380 nan 0.000 0.543 108 A N 0.438 123.362 122.820 0.174 0.000 2.302 108 A HA 0.607 4.925 4.320 -0.002 0.000 0.285 108 A C 0.765 178.471 177.584 0.202 0.000 1.105 108 A CA -0.362 51.821 52.037 0.243 0.000 0.816 108 A CB 0.583 19.808 19.000 0.376 0.000 1.067 108 A HN 0.315 nan 8.150 nan 0.000 0.489 109 T N -1.884 112.792 114.554 0.204 0.000 2.930 109 T HA 0.609 4.958 4.350 -0.002 0.000 0.290 109 T C -0.736 174.138 174.700 0.291 0.000 1.052 109 T CA -0.445 61.782 62.100 0.212 0.000 1.017 109 T CB 1.045 69.980 68.868 0.112 0.000 1.137 109 T HN 0.530 nan 8.240 nan 0.000 0.511 110 F N 2.106 122.152 119.950 0.159 0.000 2.368 110 F HA 0.525 5.051 4.527 -0.002 0.000 0.362 110 F C -0.407 175.460 175.800 0.113 0.000 1.137 110 F CA -0.636 57.448 58.000 0.141 0.000 1.161 110 F CB 0.120 39.198 39.000 0.129 0.000 1.265 110 F HN 0.608 nan 8.300 nan 0.000 0.530 111 D N 4.894 125.195 120.400 -0.165 0.000 2.787 111 D HA 0.252 4.891 4.640 -0.002 0.000 0.246 111 D C -0.865 175.332 176.300 -0.171 0.000 1.150 111 D CA -0.050 53.891 54.000 -0.097 0.000 0.864 111 D CB 1.183 41.972 40.800 -0.019 0.000 1.481 111 D HN 0.538 nan 8.370 nan 0.000 0.509 112 D N 2.145 122.490 120.400 -0.093 0.000 2.775 112 D HA -0.258 4.381 4.640 -0.002 0.000 0.235 112 D C -0.055 176.184 176.300 -0.102 0.000 1.120 112 D CA 0.282 54.242 54.000 -0.068 0.000 0.708 112 D CB -1.993 38.763 40.800 -0.074 0.000 1.084 112 D HN 0.320 nan 8.370 nan 0.000 0.434 113 F N 1.464 121.261 119.950 -0.256 0.000 2.608 113 F HA 0.181 4.706 4.527 -0.002 0.000 0.380 113 F C 0.670 176.433 175.800 -0.062 0.000 1.083 113 F CA 0.588 58.468 58.000 -0.201 0.000 1.266 113 F CB 0.478 39.437 39.000 -0.068 0.000 1.076 113 F HN -0.028 nan 8.300 nan 0.000 0.574 114 K N 7.156 127.076 120.400 -0.800 0.000 2.525 114 K HA 0.378 4.696 4.320 -0.002 0.000 0.254 114 K C -1.532 174.684 176.600 -0.640 0.000 0.934 114 K CA -0.902 55.072 56.287 -0.521 0.000 0.802 114 K CB 1.165 33.521 32.500 -0.240 0.000 1.295 114 K HN 0.479 nan 8.250 nan 0.000 0.433 115 I N 4.774 125.130 120.570 -0.356 0.000 2.452 115 I HA 0.018 4.186 4.170 -0.002 0.000 0.287 115 I C 1.100 177.133 176.117 -0.140 0.000 1.079 115 I CA 0.336 61.515 61.300 -0.202 0.000 1.387 115 I CB 1.221 39.201 38.000 -0.032 0.000 1.404 115 I HN 0.736 nan 8.210 nan 0.000 0.522 116 Q N 3.904 123.626 119.800 -0.129 0.000 2.349 116 Q HA 0.129 4.468 4.340 -0.002 0.000 0.209 116 Q C 0.240 176.207 176.000 -0.054 0.000 0.920 116 Q CA 0.594 56.342 55.803 -0.091 0.000 0.901 116 Q CB 0.357 29.039 28.738 -0.094 0.000 1.021 116 Q HN 0.676 nan 8.270 nan 0.000 0.519 117 N N -0.475 118.199 118.700 -0.042 0.000 2.555 117 N HA 0.358 5.096 4.740 -0.002 0.000 0.265 117 N C -1.931 173.570 175.510 -0.014 0.000 1.135 117 N CA -0.294 52.742 53.050 -0.023 0.000 0.925 117 N CB 1.389 39.865 38.487 -0.017 0.000 1.662 117 N HN -0.112 nan 8.380 nan 0.000 0.489 118 I N 1.960 122.523 120.570 -0.012 0.000 2.478 118 I HA 0.426 4.594 4.170 -0.002 0.000 0.287 118 I C -0.626 175.487 176.117 -0.007 0.000 1.042 118 I CA -1.011 60.283 61.300 -0.010 0.000 1.067 118 I CB 2.052 40.038 38.000 -0.024 0.000 1.233 118 I HN 0.138 nan 8.210 nan 0.000 0.431 119 V N 5.036 124.950 119.914 -0.000 0.000 2.483 119 V HA 0.683 4.802 4.120 -0.002 0.000 0.295 119 V C 0.041 176.136 176.094 0.002 0.000 1.035 119 V CA -0.238 62.066 62.300 0.006 0.000 0.896 119 V CB 1.883 33.715 31.823 0.014 0.000 0.986 119 V HN 0.932 nan 8.190 nan 0.000 0.447 120 S N 2.512 118.214 115.700 0.003 0.000 2.671 120 S HA 0.938 5.407 4.470 -0.002 0.000 0.277 120 S C -0.653 173.943 174.600 -0.008 0.000 1.165 120 S CA -0.414 57.782 58.200 -0.007 0.000 0.822 120 S CB 2.196 65.386 63.200 -0.016 0.000 1.150 120 S HN 1.209 nan 8.310 nan 0.000 0.479 121 S N -0.936 114.745 115.700 -0.032 0.000 2.570 121 S HA 0.911 5.379 4.470 -0.002 0.000 0.270 121 S C -0.421 174.113 174.600 -0.110 0.000 1.149 121 S CA -0.419 57.755 58.200 -0.045 0.000 0.837 121 S CB 0.686 63.873 63.200 -0.020 0.000 1.124 121 S HN 2.190 nan 8.310 nan 0.000 0.465 122 C N -0.416 118.801 119.300 -0.139 0.000 3.314 122 C HA 0.915 5.374 4.460 -0.002 0.000 0.344 122 C C -1.985 172.936 174.990 -0.115 0.000 1.461 122 C CA -0.643 58.257 59.018 -0.197 0.000 1.249 122 C CB 0.870 28.339 27.740 -0.453 0.000 1.632 122 C HN 0.996 nan 8.230 nan 0.000 0.452 123 D N 0.210 120.551 120.400 -0.099 0.000 2.602 123 D HA 0.389 5.028 4.640 -0.002 0.000 0.245 123 D C 0.575 176.857 176.300 -0.030 0.000 1.325 123 D CA -0.581 53.388 54.000 -0.051 0.000 0.952 123 D CB 1.224 41.999 40.800 -0.043 0.000 1.317 123 D HN 0.793 nan 8.370 nan 0.000 0.577 124 I N 0.150 120.688 120.570 -0.054 0.000 3.428 124 I HA 0.133 4.302 4.170 -0.002 0.000 0.286 124 I C 0.437 176.490 176.117 -0.107 0.000 1.287 124 I CA 0.024 61.285 61.300 -0.065 0.000 1.396 124 I CB -0.231 37.611 38.000 -0.264 0.000 1.062 124 I HN 0.326 nan 8.210 nan 0.000 0.471 125 K N 1.656 122.003 120.400 -0.088 0.000 3.129 125 K HA -0.218 4.100 4.320 -0.002 0.000 0.273 125 K C -0.641 176.038 176.600 0.130 0.000 1.123 125 K CA 1.044 57.345 56.287 0.023 0.000 0.800 125 K CB -1.973 30.574 32.500 0.079 0.000 1.238 125 K HN 0.731 nan 8.250 nan 0.000 0.492 126 F N -3.454 116.535 119.950 0.065 0.000 2.668 126 F HA 0.597 5.123 4.527 -0.002 0.000 0.309 126 F C -0.160 175.669 175.800 0.048 0.000 1.117 126 F CA -1.203 56.826 58.000 0.047 0.000 0.951 126 F CB 1.102 40.123 39.000 0.035 0.000 1.323 126 F HN -0.232 nan 8.300 nan 0.000 0.451 127 S N 1.530 117.425 115.700 0.326 0.000 2.601 127 S HA 0.701 5.169 4.470 -0.002 0.000 0.271 127 S C -0.356 174.420 174.600 0.293 0.000 1.305 127 S CA -0.483 57.840 58.200 0.205 0.000 1.022 127 S CB 0.714 64.003 63.200 0.147 0.000 0.940 127 S HN 0.507 nan 8.310 nan 0.000 0.525 128 I N 1.775 122.442 120.570 0.162 0.000 2.433 128 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 128 I C 0.232 176.392 176.117 0.071 0.000 1.001 128 I CA -0.651 60.740 61.300 0.151 0.000 1.119 128 I CB 1.640 39.678 38.000 0.065 0.000 1.289 128 I HN 0.449 nan 8.210 nan 0.000 0.438 129 R N 5.867 126.415 120.500 0.081 0.000 2.429 129 R HA 0.279 4.618 4.340 -0.002 0.000 0.302 129 R C 0.603 176.850 176.300 -0.089 0.000 1.268 129 R CA -0.147 55.969 56.100 0.028 0.000 1.090 129 R CB 0.199 30.547 30.300 0.080 0.000 1.102 129 R HN 0.765 nan 8.270 nan 0.000 0.522 130 L N 2.617 123.705 121.223 -0.224 0.000 2.131 130 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 130 L C 1.495 178.050 176.870 -0.526 0.000 1.092 130 L CA 1.227 55.763 54.840 -0.508 0.000 0.759 130 L CB -0.187 41.280 42.059 -0.986 0.000 0.903 130 L HN 0.594 nan 8.230 nan 0.000 0.435 131 E N 0.450 120.467 120.200 -0.306 0.000 2.077 131 E HA -0.154 4.194 4.350 -0.002 0.000 0.193 131 E C 2.236 178.736 176.600 -0.168 0.000 0.989 131 E CA 1.265 57.549 56.400 -0.194 0.000 0.800 131 E CB -0.528 29.227 29.700 0.091 0.000 0.746 131 E HN 0.458 nan 8.360 nan 0.000 0.452 132 G N 0.667 109.426 108.800 -0.068 0.000 2.402 132 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 132 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 132 G C 1.565 176.269 174.900 -0.325 0.000 1.162 132 G CA 0.560 45.666 45.100 0.010 0.000 0.777 132 G HN 0.228 nan 8.290 nan 0.000 0.539 133 L N 0.513 121.345 121.223 -0.652 0.000 2.046 133 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 133 L C 3.249 180.000 176.870 -0.198 0.000 1.077 133 L CA 1.458 55.890 54.840 -0.680 0.000 0.747 133 L CB -0.253 41.513 42.059 -0.489 0.000 0.896 133 L HN 0.291 nan 8.230 nan 0.000 0.432 134 A N -0.766 121.890 122.820 -0.272 0.000 1.902 134 A HA -0.251 4.067 4.320 -0.002 0.000 0.217 134 A C 1.798 179.292 177.584 -0.149 0.000 1.181 134 A CA 1.673 53.571 52.037 -0.232 0.000 0.623 134 A CB -0.864 17.892 19.000 -0.408 0.000 0.818 134 A HN 0.564 nan 8.150 nan 0.000 0.443 135 Y N -0.830 119.486 120.300 0.026 0.000 2.523 135 Y HA 0.343 4.891 4.550 -0.002 0.000 0.279 135 Y C 2.487 178.383 175.900 -0.007 0.000 1.139 135 Y CA -0.161 57.954 58.100 0.024 0.000 1.296 135 Y CB -0.477 38.000 38.460 0.027 0.000 1.045 135 Y HN 0.318 nan 8.280 nan 0.000 0.538 136 A N -1.199 121.663 122.820 0.069 0.000 2.081 136 A HA 0.026 4.345 4.320 -0.002 0.000 0.214 136 A C 0.225 177.583 177.584 -0.377 0.000 1.158 136 A CA 0.752 52.717 52.037 -0.120 0.000 0.724 136 A CB -0.446 18.503 19.000 -0.085 0.000 0.826 136 A HN 0.490 nan 8.150 nan 0.000 0.463 137 H N -1.127 118.006 119.070 0.104 0.000 2.716 137 H HA 0.186 4.741 4.556 -0.002 0.000 0.230 137 H C 1.212 176.616 175.328 0.127 0.000 1.401 137 H CA 0.298 56.435 56.048 0.148 0.000 1.168 137 H CB 0.558 30.427 29.762 0.179 0.000 1.935 137 H HN 0.398 nan 8.280 nan 0.000 0.538 138 S N 0.081 115.881 115.700 0.166 0.000 2.481 138 S HA -0.172 4.296 4.470 -0.002 0.000 0.231 138 S C 1.775 176.409 174.600 0.057 0.000 0.996 138 S CA 0.941 59.211 58.200 0.118 0.000 0.942 138 S CB -0.034 63.251 63.200 0.142 0.000 0.768 138 S HN 0.603 nan 8.310 nan 0.000 0.520 139 N N 0.219 118.946 118.700 0.046 0.000 2.461 139 N HA -0.017 4.722 4.740 -0.002 0.000 0.188 139 N C 0.603 175.902 175.510 -0.352 0.000 1.134 139 N CA 0.414 53.391 53.050 -0.121 0.000 0.878 139 N CB -0.596 37.805 38.487 -0.144 0.000 0.972 139 N HN 0.588 nan 8.380 nan 0.000 0.456 140 Y N 0.216 120.423 120.300 -0.156 0.000 2.444 140 Y HA 0.296 4.845 4.550 -0.002 0.000 0.252 140 Y C 0.961 176.540 175.900 -0.534 0.000 1.091 140 Y CA -0.496 57.354 58.100 -0.417 0.000 1.276 140 Y CB 0.623 38.679 38.460 -0.674 0.000 1.170 140 Y HN 0.266 nan 8.280 nan 0.000 0.517 141 C N -2.179 117.035 119.300 -0.144 0.000 3.171 141 C HA 0.889 5.348 4.460 -0.002 0.000 0.308 141 C C -0.425 174.580 174.990 0.024 0.000 1.334 141 C CA -1.029 57.941 59.018 -0.080 0.000 1.473 141 C CB 1.501 29.253 27.740 0.020 0.000 1.866 141 C HN -0.009 nan 8.230 nan 0.000 0.465 142 S N 0.399 116.148 115.700 0.083 0.000 2.521 142 S HA 0.751 5.220 4.470 -0.002 0.000 0.295 142 S C -1.744 173.098 174.600 0.403 0.000 1.098 142 S CA -0.246 58.075 58.200 0.201 0.000 0.999 142 S CB 1.323 64.640 63.200 0.195 0.000 1.034 142 S HN 0.887 nan 8.310 nan 0.000 0.483 143 Y N 2.315 122.726 120.300 0.184 0.000 2.315 143 Y HA 0.414 4.962 4.550 -0.002 0.000 0.324 143 Y C -1.161 174.663 175.900 -0.127 0.000 1.062 143 Y CA -0.780 57.377 58.100 0.096 0.000 1.159 143 Y CB 1.040 39.464 38.460 -0.061 0.000 1.145 143 Y HN 0.589 nan 8.280 nan 0.000 0.442 144 E N 8.090 127.710 120.200 -0.966 0.000 2.908 144 E HA 0.197 4.545 4.350 -0.002 0.000 0.291 144 E C -2.500 173.410 176.600 -1.151 0.000 1.154 144 E CA -1.562 54.266 56.400 -0.955 0.000 0.784 144 E CB 1.465 30.749 29.700 -0.694 0.000 1.500 144 E HN 0.447 nan 8.360 nan 0.000 0.382 145 P HA -0.179 nan 4.420 nan 0.000 0.223 145 P C 1.217 178.290 177.300 -0.379 0.000 1.144 145 P CA 0.939 63.670 63.100 -0.615 0.000 0.783 145 P CB 0.555 31.987 31.700 -0.447 0.000 0.771 146 E N -0.083 119.905 120.200 -0.354 0.000 2.204 146 E HA -0.117 4.231 4.350 -0.002 0.000 0.195 146 E C 1.689 178.171 176.600 -0.197 0.000 0.990 146 E CA 0.808 57.078 56.400 -0.216 0.000 0.821 146 E CB -0.238 29.359 29.700 -0.171 0.000 0.750 146 E HN 0.246 nan 8.360 nan 0.000 0.477 147 L N -0.854 120.176 121.223 -0.320 0.000 2.500 147 L HA 0.258 4.597 4.340 -0.002 0.000 0.219 147 L C 0.147 176.996 176.870 -0.036 0.000 1.057 147 L CA -0.241 54.492 54.840 -0.179 0.000 0.854 147 L CB 0.354 42.320 42.059 -0.155 0.000 1.078 147 L HN 0.055 nan 8.230 nan 0.000 0.480 148 F N -2.118 117.806 119.950 -0.043 0.000 2.665 148 F HA 0.691 5.217 4.527 -0.003 0.000 0.308 148 F C -3.140 172.665 175.800 0.009 0.000 1.112 148 F CA -2.333 55.665 58.000 -0.003 0.000 0.972 148 F CB 0.515 39.518 39.000 0.004 0.000 1.295 148 F HN -0.331 nan 8.300 nan 0.000 0.440 149 P HA 0.493 nan 4.420 nan 0.000 0.281 149 P C 0.101 177.648 177.300 0.410 0.000 1.249 149 P CA 0.324 63.618 63.100 0.323 0.000 0.810 149 P CB 1.476 33.385 31.700 0.350 0.000 1.008 150 G N 0.895 109.919 108.800 0.374 0.000 2.846 150 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.660 150 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.660 150 G C -1.194 173.868 174.900 0.270 0.000 1.464 150 G CA -0.380 44.755 45.100 0.059 0.000 0.891 150 G HN 0.757 nan 8.290 nan 0.000 0.552 151 L N 0.301 121.531 121.223 0.012 0.000 2.295 151 L HA 0.811 5.149 4.340 -0.002 0.000 0.285 151 L C 0.262 177.128 176.870 -0.007 0.000 1.035 151 L CA -1.238 53.690 54.840 0.146 0.000 0.806 151 L CB 0.863 42.870 42.059 -0.087 0.000 1.214 151 L HN 0.522 nan 8.230 nan 0.000 0.426 152 I N 5.246 125.829 120.570 0.023 0.000 2.312 152 I HA 0.207 4.375 4.170 -0.002 0.000 0.290 152 I C -1.211 174.923 176.117 0.029 0.000 1.008 152 I CA -0.393 60.865 61.300 -0.071 0.000 1.226 152 I CB 1.016 38.866 38.000 -0.250 0.000 1.371 152 I HN 0.524 nan 8.210 nan 0.000 0.468 153 Y N 6.832 127.099 120.300 -0.055 0.000 2.328 153 Y HA 0.413 4.962 4.550 -0.002 0.000 0.333 153 Y C 0.026 175.935 175.900 0.015 0.000 0.958 153 Y CA -0.870 57.226 58.100 -0.008 0.000 1.167 153 Y CB 1.039 39.480 38.460 -0.031 0.000 1.151 153 Y HN 0.473 nan 8.280 nan 0.000 0.470 154 R N 7.798 128.238 120.500 -0.100 0.000 2.287 154 R HA 0.314 4.653 4.340 -0.002 0.000 0.327 154 R C -0.680 175.680 176.300 0.099 0.000 1.109 154 R CA -0.374 55.729 56.100 0.005 0.000 1.013 154 R CB 0.255 30.519 30.300 -0.061 0.000 1.126 154 R HN 0.884 nan 8.270 nan 0.000 0.503 155 M N 4.317 124.081 119.600 0.274 0.000 2.233 155 M HA 0.067 4.546 4.480 -0.002 0.000 0.350 155 M C 0.110 176.523 176.300 0.188 0.000 1.176 155 M CA -0.073 55.415 55.300 0.313 0.000 1.150 155 M CB 1.507 34.273 32.600 0.278 0.000 1.530 155 M HN 0.458 nan 8.290 nan 0.000 0.459 156 V N 2.848 122.882 119.914 0.200 0.000 2.672 156 V HA 0.108 4.226 4.120 -0.002 0.000 0.242 156 V C 0.245 176.399 176.094 0.099 0.000 1.059 156 V CA 1.102 63.482 62.300 0.134 0.000 1.081 156 V CB -0.021 31.893 31.823 0.151 0.000 0.752 156 V HN 0.735 nan 8.190 nan 0.000 0.472 157 K N 2.075 122.537 120.400 0.103 0.000 2.572 157 K HA 0.395 4.713 4.320 -0.002 0.000 0.244 157 K C -2.676 173.962 176.600 0.064 0.000 0.965 157 K CA -1.524 54.806 56.287 0.071 0.000 0.943 157 K CB 2.080 34.618 32.500 0.063 0.000 1.154 157 K HN 0.213 nan 8.250 nan 0.000 0.447 158 P HA 0.137 nan 4.420 nan 0.000 0.279 158 P C -0.864 176.472 177.300 0.061 0.000 1.282 158 P CA -0.646 62.485 63.100 0.051 0.000 0.788 158 P CB 0.839 32.564 31.700 0.041 0.000 1.139 159 K N 0.969 121.397 120.400 0.047 0.000 2.167 159 K HA 0.335 4.654 4.320 -0.002 0.000 0.275 159 K C -0.227 176.400 176.600 0.045 0.000 1.103 159 K CA 0.047 56.362 56.287 0.046 0.000 0.963 159 K CB -0.258 32.259 32.500 0.028 0.000 1.243 159 K HN 0.344 nan 8.250 nan 0.000 0.407 160 I N 2.505 123.116 120.570 0.068 0.000 2.686 160 I HA 0.238 4.407 4.170 -0.002 0.000 0.295 160 I C -0.280 175.890 176.117 0.088 0.000 1.114 160 I CA -0.990 60.350 61.300 0.067 0.000 1.038 160 I CB 2.133 40.176 38.000 0.072 0.000 1.238 160 I HN 0.057 nan 8.210 nan 0.000 0.420 161 V N 6.254 126.207 119.914 0.065 0.000 2.370 161 V HA 0.419 4.538 4.120 -0.002 0.000 0.283 161 V C -0.134 176.004 176.094 0.073 0.000 1.023 161 V CA -0.550 61.792 62.300 0.070 0.000 0.857 161 V CB 1.639 33.476 31.823 0.023 0.000 0.985 161 V HN 0.379 nan 8.190 nan 0.000 0.443 162 L N 6.153 127.440 121.223 0.106 0.000 2.322 162 L HA 0.577 4.916 4.340 -0.002 0.000 0.279 162 L C -0.303 176.581 176.870 0.024 0.000 1.036 162 L CA -0.108 54.776 54.840 0.072 0.000 0.807 162 L CB 1.379 43.471 42.059 0.055 0.000 1.226 162 L HN 0.417 nan 8.230 nan 0.000 0.433 163 L N 4.541 125.756 121.223 -0.015 0.000 2.287 163 L HA 0.581 4.920 4.340 -0.002 0.000 0.287 163 L C -0.667 176.041 176.870 -0.269 0.000 1.022 163 L CA -0.319 54.415 54.840 -0.177 0.000 0.814 163 L CB 1.154 43.150 42.059 -0.105 0.000 1.217 163 L HN 0.471 nan 8.230 nan 0.000 0.420 164 I N 3.138 123.469 120.570 -0.399 0.000 2.389 164 I HA 0.422 4.591 4.170 -0.002 0.000 0.288 164 I C -0.679 175.193 176.117 -0.410 0.000 0.999 164 I CA -0.230 60.912 61.300 -0.263 0.000 1.129 164 I CB 1.430 39.343 38.000 -0.145 0.000 1.288 164 I HN 0.327 nan 8.210 nan 0.000 0.444 165 F N 4.298 124.256 119.950 0.014 0.000 2.507 165 F HA 0.343 4.868 4.527 -0.003 0.000 0.327 165 F C 1.210 177.009 175.800 -0.001 0.000 1.068 165 F CA -0.718 57.299 58.000 0.028 0.000 0.965 165 F CB 1.402 40.424 39.000 0.037 0.000 1.192 165 F HN 0.107 nan 8.300 nan 0.000 0.476 166 V N 0.584 120.622 119.914 0.207 0.000 2.392 166 V HA -0.291 3.827 4.120 -0.002 0.000 0.249 166 V C 2.126 178.282 176.094 0.103 0.000 1.059 166 V CA 2.320 64.688 62.300 0.112 0.000 1.051 166 V CB -1.006 30.888 31.823 0.118 0.000 0.658 166 V HN 0.914 nan 8.190 nan 0.000 0.455 167 S N 0.192 115.964 115.700 0.121 0.000 2.469 167 S HA 0.050 4.518 4.470 -0.002 0.000 0.238 167 S C 1.758 176.373 174.600 0.024 0.000 0.998 167 S CA 1.189 59.430 58.200 0.068 0.000 0.957 167 S CB -0.050 63.176 63.200 0.043 0.000 0.764 167 S HN 1.318 nan 8.310 nan 0.000 0.514 168 G N 0.490 109.299 108.800 0.015 0.000 2.176 168 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.232 168 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.232 168 G C -0.100 174.784 174.900 -0.027 0.000 0.986 168 G CA 0.000 45.039 45.100 -0.101 0.000 0.643 168 G HN 0.589 nan 8.290 nan 0.000 0.522 169 K N 0.604 121.043 120.400 0.065 0.000 2.298 169 K HA 0.542 4.861 4.320 -0.002 0.000 0.280 169 K C 0.181 176.925 176.600 0.240 0.000 1.032 169 K CA -0.158 56.184 56.287 0.092 0.000 0.958 169 K CB 0.874 33.379 32.500 0.007 0.000 0.978 169 K HN 0.149 nan 8.250 nan 0.000 0.472 170 I N 3.218 123.885 120.570 0.161 0.000 2.465 170 I HA 0.288 4.456 4.170 -0.002 0.000 0.291 170 I C -0.352 175.854 176.117 0.148 0.000 1.014 170 I CA -0.935 60.472 61.300 0.179 0.000 1.093 170 I CB 1.598 39.698 38.000 0.167 0.000 1.267 170 I HN 0.236 nan 8.210 nan 0.000 0.431 171 V N 6.757 126.787 119.914 0.193 0.000 2.495 171 V HA 0.488 4.606 4.120 -0.002 0.000 0.298 171 V C -0.285 175.867 176.094 0.096 0.000 1.031 171 V CA -0.614 61.771 62.300 0.140 0.000 0.871 171 V CB 2.218 34.166 31.823 0.208 0.000 0.988 171 V HN 0.413 nan 8.190 nan 0.000 0.432 172 L N 4.923 126.185 121.223 0.063 0.000 2.313 172 L HA 0.778 5.117 4.340 -0.002 0.000 0.283 172 L C 0.365 177.259 176.870 0.040 0.000 1.013 172 L CA 0.066 54.941 54.840 0.058 0.000 0.816 172 L CB 2.029 44.124 42.059 0.061 0.000 1.236 172 L HN 0.869 nan 8.230 nan 0.000 0.419 173 T N -1.591 112.987 114.554 0.039 0.000 2.916 173 T HA 0.721 5.069 4.350 -0.002 0.000 0.292 173 T C 0.645 175.356 174.700 0.019 0.000 1.055 173 T CA -0.163 61.952 62.100 0.025 0.000 1.009 173 T CB 1.906 70.788 68.868 0.025 0.000 1.118 173 T HN 0.995 nan 8.240 nan 0.000 0.497 174 G N 0.122 108.927 108.800 0.008 0.000 2.157 174 G HA2 0.116 4.075 3.960 -0.002 0.000 0.248 174 G HA3 0.116 4.075 3.960 -0.002 0.000 0.248 174 G C 0.351 175.251 174.900 -0.001 0.000 0.979 174 G CA 0.008 45.110 45.100 0.003 0.000 0.650 174 G HN 1.510 nan 8.290 nan 0.000 0.529 175 A N -0.683 122.134 122.820 -0.006 0.000 2.371 175 A HA 0.783 5.102 4.320 -0.002 0.000 0.257 175 A C 1.037 178.609 177.584 -0.021 0.000 1.089 175 A CA 0.949 52.977 52.037 -0.015 0.000 0.794 175 A CB 0.647 19.629 19.000 -0.031 0.000 1.029 175 A HN 0.237 nan 8.150 nan 0.000 0.488 176 K N -0.368 120.019 120.400 -0.021 0.000 2.367 176 K HA 0.231 4.550 4.320 -0.002 0.000 0.195 176 K C -0.041 176.548 176.600 -0.019 0.000 1.060 176 K CA 0.954 57.228 56.287 -0.021 0.000 1.022 176 K CB 0.837 33.326 32.500 -0.019 0.000 0.894 176 K HN 0.761 nan 8.250 nan 0.000 0.540 177 V N -2.557 117.339 119.914 -0.029 0.000 2.925 177 V HA 0.443 4.562 4.120 -0.002 0.000 0.311 177 V C 0.782 176.821 176.094 -0.092 0.000 1.104 177 V CA -1.100 61.176 62.300 -0.039 0.000 0.954 177 V CB 2.171 33.980 31.823 -0.022 0.000 1.022 177 V HN -0.003 nan 8.190 nan 0.000 0.427 178 R N 0.885 121.305 120.500 -0.133 0.000 2.105 178 R HA -0.186 4.152 4.340 -0.002 0.000 0.239 178 R C 1.609 177.661 176.300 -0.413 0.000 1.135 178 R CA 2.631 58.555 56.100 -0.295 0.000 0.967 178 R CB -0.254 29.874 30.300 -0.287 0.000 0.861 178 R HN 1.058 nan 8.270 nan 0.000 0.442 179 D N 0.322 120.599 120.400 -0.205 0.000 2.149 179 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 179 D C 1.201 177.464 176.300 -0.061 0.000 0.990 179 D CA 1.563 55.504 54.000 -0.100 0.000 0.839 179 D CB -0.111 40.688 40.800 -0.002 0.000 0.948 179 D HN 0.226 nan 8.370 nan 0.000 0.460 180 D N -0.490 119.872 120.400 -0.063 0.000 2.178 180 D HA -0.093 4.546 4.640 -0.002 0.000 0.202 180 D C 2.162 178.457 176.300 -0.010 0.000 0.974 180 D CA 0.491 54.481 54.000 -0.017 0.000 0.841 180 D CB -0.147 40.646 40.800 -0.012 0.000 0.953 180 D HN 0.393 nan 8.370 nan 0.000 0.478 181 I N 0.225 120.743 120.570 -0.088 0.000 2.142 181 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 181 I C 2.110 178.291 176.117 0.107 0.000 1.078 181 I CA 0.968 62.240 61.300 -0.047 0.000 1.343 181 I CB -0.281 37.617 38.000 -0.170 0.000 1.046 181 I HN -0.005 nan 8.210 nan 0.000 0.405 182 Y N 0.589 120.926 120.300 0.061 0.000 2.181 182 Y HA -0.261 4.288 4.550 -0.002 0.000 0.288 182 Y C 2.709 178.669 175.900 0.100 0.000 1.146 182 Y CA 1.055 59.206 58.100 0.085 0.000 1.164 182 Y CB -1.137 37.353 38.460 0.050 0.000 0.982 182 Y HN 0.198 nan 8.280 nan 0.000 0.515 183 Q N 0.086 120.015 119.800 0.216 0.000 2.084 183 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 183 Q C 2.456 178.519 176.000 0.106 0.000 0.978 183 Q CA 1.706 57.587 55.803 0.131 0.000 0.844 183 Q CB -0.496 28.294 28.738 0.086 0.000 0.898 183 Q HN 0.401 nan 8.270 nan 0.000 0.426 184 A N -0.625 122.263 122.820 0.114 0.000 1.902 184 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 184 A C 1.944 179.592 177.584 0.107 0.000 1.181 184 A CA 1.407 53.499 52.037 0.091 0.000 0.623 184 A CB -0.899 18.158 19.000 0.095 0.000 0.818 184 A HN 0.525 nan 8.150 nan 0.000 0.443 185 F N 1.251 121.225 119.950 0.040 0.000 2.186 185 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 185 F C 2.030 177.855 175.800 0.040 0.000 1.090 185 F CA 1.563 59.585 58.000 0.037 0.000 1.307 185 F CB -0.221 38.816 39.000 0.062 0.000 1.019 185 F HN 0.194 nan 8.300 nan 0.000 0.489 186 N N 0.802 119.521 118.700 0.031 0.000 2.166 186 N HA -0.191 4.548 4.740 -0.002 0.000 0.186 186 N C 1.473 176.927 175.510 -0.093 0.000 1.019 186 N CA 1.272 54.286 53.050 -0.059 0.000 0.856 186 N CB -0.619 37.876 38.487 0.014 0.000 0.993 186 N HN 0.316 nan 8.380 nan 0.000 0.426 187 N N 0.883 119.538 118.700 -0.075 0.000 2.120 187 N HA -0.098 4.641 4.740 -0.002 0.000 0.188 187 N C 1.709 177.107 175.510 -0.187 0.000 1.024 187 N CA 0.491 53.482 53.050 -0.099 0.000 0.852 187 N CB -0.307 38.138 38.487 -0.069 0.000 1.003 187 N HN 0.210 nan 8.380 nan 0.000 0.424 188 I N 0.003 120.412 120.570 -0.269 0.000 2.716 188 I HA -0.114 4.055 4.170 -0.002 0.000 0.259 188 I C 1.912 177.827 176.117 -0.338 0.000 1.172 188 I CA 0.420 61.495 61.300 -0.376 0.000 1.478 188 I CB -0.377 37.377 38.000 -0.411 0.000 1.104 188 I HN 0.074 nan 8.210 nan 0.000 0.439 189 Y N 3.280 123.260 120.300 -0.534 0.000 2.114 189 Y HA -0.161 4.388 4.550 -0.002 0.000 0.282 189 Y C -0.716 175.057 175.900 -0.211 0.000 1.165 189 Y CA 2.006 59.815 58.100 -0.484 0.000 1.148 189 Y CB -1.740 36.362 38.460 -0.598 0.000 0.972 189 Y HN 0.214 nan 8.280 nan 0.000 0.504 190 P HA -0.127 nan 4.420 nan 0.000 0.223 190 P C 1.701 178.896 177.300 -0.176 0.000 1.151 190 P CA 1.582 64.578 63.100 -0.174 0.000 0.787 190 P CB -0.005 31.662 31.700 -0.055 0.000 0.788 191 V N 0.310 120.120 119.914 -0.172 0.000 2.379 191 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 191 V C 2.775 178.861 176.094 -0.013 0.000 1.044 191 V CA 1.320 63.562 62.300 -0.095 0.000 1.036 191 V CB -1.120 30.564 31.823 -0.230 0.000 0.664 191 V HN 0.003 nan 8.190 nan 0.000 0.453 192 L N 0.344 121.497 121.223 -0.116 0.000 2.017 192 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 192 L C 2.545 179.469 176.870 0.090 0.000 1.073 192 L CA 1.941 56.778 54.840 -0.006 0.000 0.745 192 L CB -0.872 41.136 42.059 -0.084 0.000 0.894 192 L HN 0.444 nan 8.230 nan 0.000 0.432 193 I N -1.975 118.524 120.570 -0.118 0.000 2.423 193 I HA -0.261 3.907 4.170 -0.002 0.000 0.254 193 I C 2.254 178.238 176.117 -0.222 0.000 1.151 193 I CA 1.471 62.646 61.300 -0.209 0.000 1.421 193 I CB -0.786 36.988 38.000 -0.377 0.000 1.079 193 I HN 0.227 nan 8.210 nan 0.000 0.431 194 Q N -0.003 119.677 119.800 -0.199 0.000 2.297 194 Q HA -0.050 4.289 4.340 -0.002 0.000 0.204 194 Q C 0.738 176.428 176.000 -0.517 0.000 0.962 194 Q CA 0.957 56.553 55.803 -0.344 0.000 0.879 194 Q CB -0.130 28.380 28.738 -0.380 0.000 0.947 194 Q HN 0.729 nan 8.270 nan 0.000 0.462 195 H N -0.509 118.550 119.070 -0.019 0.000 2.467 195 H HA 0.214 4.769 4.556 -0.002 0.000 0.275 195 H C -0.314 175.038 175.328 0.040 0.000 1.131 195 H CA -0.282 55.772 56.048 0.011 0.000 0.989 195 H CB 0.255 30.031 29.762 0.022 0.000 1.696 195 H HN 0.058 nan 8.280 nan 0.000 0.574 196 R N 1.848 122.357 120.500 0.014 0.000 2.570 196 R HA 0.047 4.385 4.340 -0.002 0.000 0.277 196 R C 0.162 176.475 176.300 0.021 0.000 1.039 196 R CA 0.407 56.482 56.100 -0.042 0.000 1.065 196 R CB 0.794 30.799 30.300 -0.493 0.000 0.964 196 R HN 0.209 nan 8.270 nan 0.000 0.428 197 K N 0.000 120.461 120.400 0.102 0.000 2.780 197 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 197 K CA 0.000 56.336 56.287 0.082 0.000 0.838 197 K CB 0.000 32.566 32.500 0.110 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543