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 3c3y_1_A DATA FIRST_RESID 13 DATA SEQUENCE GLLQSEELCQ YILRTSVYPR EAGFLKELRE ANESHPDSYM STSPLAGQLM DATA SEQUENCE SFVLKLVNAK KTIEVGVFTG YSLLLTALSI PDDGKITAID FDREAYEIGL DATA SEQUENCE PFIRKAGVEH KINFIESDAM LALDNLLQGQ ESEGSYDFGF VDADKPNYIK DATA SEQUENCE YHERLMKLVK VGGIVAYDNT LWGGTVAQPE SEVPDFMKEN REAVIELNKL DATA SEQUENCE LAADPRIEIV HLPLGDGITF CRRLY 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 13 G C 0.000 174.901 174.900 0.001 0.000 0.946 13 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 14 L N 1.023 122.240 121.223 -0.011 0.000 2.225 14 L HA 0.656 4.984 4.340 -0.021 0.000 0.257 14 L C 0.233 177.099 176.870 -0.007 0.000 1.101 14 L CA -1.264 53.573 54.840 -0.005 0.000 1.073 14 L CB 1.653 43.708 42.059 -0.008 0.000 1.627 14 L HN 0.352 nan 8.230 nan 0.000 0.518 15 L N -0.549 120.671 121.223 -0.005 0.000 2.440 15 L HA 0.226 4.553 4.340 -0.021 0.000 0.262 15 L C 1.212 178.077 176.870 -0.009 0.000 1.072 15 L CA -0.414 54.422 54.840 -0.005 0.000 0.798 15 L CB 0.875 42.934 42.059 0.000 0.000 1.307 15 L HN 0.657 nan 8.230 nan 0.000 0.475 16 Q N 0.218 120.011 119.800 -0.011 0.000 2.226 16 Q HA -0.058 4.269 4.340 -0.021 0.000 0.204 16 Q C 0.288 176.280 176.000 -0.012 0.000 0.975 16 Q CA 1.135 56.929 55.803 -0.014 0.000 0.866 16 Q CB -0.052 28.675 28.738 -0.018 0.000 0.915 16 Q HN 0.622 nan 8.270 nan 0.000 0.440 17 S N -1.699 113.996 115.700 -0.009 0.000 2.550 17 S HA 0.222 4.680 4.470 -0.021 0.000 0.270 17 S C 0.048 174.649 174.600 0.003 0.000 1.145 17 S CA -0.675 57.522 58.200 -0.005 0.000 0.852 17 S CB 1.868 65.063 63.200 -0.009 0.000 1.119 17 S HN 0.259 nan 8.310 nan 0.000 0.465 18 E N 1.007 121.210 120.200 0.006 0.000 2.118 18 E HA -0.222 4.115 4.350 -0.021 0.000 0.195 18 E C 1.631 178.246 176.600 0.024 0.000 0.992 18 E CA 1.595 58.003 56.400 0.014 0.000 0.804 18 E CB -0.134 29.575 29.700 0.014 0.000 0.741 18 E HN 0.819 nan 8.360 nan 0.000 0.458 19 E N 0.001 120.214 120.200 0.022 0.000 2.085 19 E HA -0.240 4.097 4.350 -0.021 0.000 0.194 19 E C 2.105 178.737 176.600 0.054 0.000 0.994 19 E CA 1.174 57.595 56.400 0.034 0.000 0.801 19 E CB -0.090 29.618 29.700 0.014 0.000 0.743 19 E HN 0.253 nan 8.360 nan 0.000 0.453 20 L N 0.786 122.027 121.223 0.031 0.000 2.027 20 L HA -0.143 4.184 4.340 -0.021 0.000 0.206 20 L C 2.525 179.446 176.870 0.086 0.000 1.074 20 L CA 1.818 56.684 54.840 0.043 0.000 0.745 20 L CB -1.014 41.047 42.059 0.004 0.000 0.898 20 L HN 0.416 nan 8.230 nan 0.000 0.433 21 C N -0.490 118.836 119.300 0.044 0.000 2.413 21 C HA -0.182 4.265 4.460 -0.021 0.000 0.276 21 C C 2.837 177.830 174.990 0.005 0.000 1.236 21 C CA 1.035 60.066 59.018 0.021 0.000 1.735 21 C CB -0.820 26.924 27.740 0.008 0.000 2.031 21 C HN 0.636 nan 8.230 nan 0.000 0.474 22 Q N -0.776 119.040 119.800 0.028 0.000 2.170 22 Q HA -0.164 4.163 4.340 -0.021 0.000 0.203 22 Q C 1.827 177.833 176.000 0.011 0.000 0.976 22 Q CA 1.755 57.567 55.803 0.014 0.000 0.858 22 Q CB -0.861 27.908 28.738 0.052 0.000 0.907 22 Q HN 0.949 nan 8.270 nan 0.000 0.433 23 Y N 1.217 121.491 120.300 -0.044 0.000 2.128 23 Y HA -0.216 4.315 4.550 -0.032 0.000 0.284 23 Y C 2.058 177.917 175.900 -0.069 0.000 1.154 23 Y CA 1.479 59.554 58.100 -0.042 0.000 1.149 23 Y CB -0.335 38.106 38.460 -0.031 0.000 0.976 23 Y HN -0.008 nan 8.280 nan 0.000 0.505 24 I N -0.277 120.268 120.570 -0.042 0.000 2.179 24 I HA -0.335 3.822 4.170 -0.021 0.000 0.242 24 I C 2.362 178.313 176.117 -0.276 0.000 1.088 24 I CA 1.393 62.602 61.300 -0.153 0.000 1.357 24 I CB -0.498 37.484 38.000 -0.029 0.000 1.051 24 I HN 0.264 nan 8.210 nan 0.000 0.409 25 L N 0.138 121.174 121.223 -0.312 0.000 2.017 25 L HA -0.198 4.130 4.340 -0.021 0.000 0.208 25 L C 2.768 179.275 176.870 -0.606 0.000 1.073 25 L CA 1.555 56.035 54.840 -0.601 0.000 0.745 25 L CB -0.542 41.026 42.059 -0.817 0.000 0.894 25 L HN 0.141 nan 8.230 nan 0.000 0.432 26 R N -1.048 119.244 120.500 -0.348 0.000 2.115 26 R HA -0.078 4.249 4.340 -0.021 0.000 0.226 26 R C 2.255 178.450 176.300 -0.175 0.000 1.100 26 R CA 1.602 57.622 56.100 -0.132 0.000 0.980 26 R CB -0.334 29.948 30.300 -0.029 0.000 0.875 26 R HN 0.324 nan 8.270 nan 0.000 0.445 27 T N -0.564 113.787 114.554 -0.338 0.000 2.851 27 T HA 0.006 4.343 4.350 -0.021 0.000 0.262 27 T C 1.635 176.201 174.700 -0.223 0.000 1.043 27 T CA 1.322 63.211 62.100 -0.352 0.000 1.140 27 T CB 0.140 68.592 68.868 -0.693 0.000 0.872 27 T HN 0.137 nan 8.240 nan 0.000 0.446 28 S N -0.524 115.042 115.700 -0.224 0.000 2.589 28 S HA 0.252 4.709 4.470 -0.021 0.000 0.235 28 S C 1.766 176.305 174.600 -0.102 0.000 1.051 28 S CA -0.226 57.890 58.200 -0.141 0.000 0.978 28 S CB 0.587 63.706 63.200 -0.135 0.000 0.929 28 S HN 0.189 nan 8.310 nan 0.000 0.523 29 V N 0.272 120.100 119.914 -0.144 0.000 2.602 29 V HA 0.098 4.205 4.120 -0.021 0.000 0.235 29 V C 1.549 177.665 176.094 0.036 0.000 1.087 29 V CA 0.811 63.055 62.300 -0.093 0.000 1.117 29 V CB -0.890 30.818 31.823 -0.192 0.000 0.820 29 V HN 0.474 nan 8.190 nan 0.000 0.490 30 Y N 0.694 120.982 120.300 -0.019 0.000 2.207 30 Y HA -0.152 4.389 4.550 -0.015 0.000 0.287 30 Y C 0.044 175.933 175.900 -0.019 0.000 1.156 30 Y CA 1.168 59.261 58.100 -0.011 0.000 1.182 30 Y CB -1.506 36.942 38.460 -0.020 0.000 0.979 30 Y HN 0.386 nan 8.280 nan 0.000 0.521 31 P HA -0.101 nan 4.420 nan 0.000 0.223 31 P C 0.799 178.121 177.300 0.038 0.000 1.151 31 P CA 1.534 64.668 63.100 0.057 0.000 0.787 31 P CB 0.046 31.759 31.700 0.021 0.000 0.788 32 R N -1.095 119.432 120.500 0.046 0.000 2.365 32 R HA 0.133 4.460 4.340 -0.021 0.000 0.223 32 R C 0.781 177.108 176.300 0.045 0.000 0.899 32 R CA -0.138 55.982 56.100 0.034 0.000 1.059 32 R CB 0.269 30.587 30.300 0.029 0.000 1.086 32 R HN 0.257 nan 8.270 nan 0.000 0.522 33 E N 1.379 121.625 120.200 0.077 0.000 2.338 33 E HA 0.221 4.558 4.350 -0.021 0.000 0.272 33 E C -0.690 175.926 176.600 0.027 0.000 1.029 33 E CA -0.352 56.100 56.400 0.086 0.000 0.872 33 E CB 0.939 30.743 29.700 0.173 0.000 1.015 33 E HN 0.146 nan 8.360 nan 0.000 0.417 34 A N 3.511 126.333 122.820 0.004 0.000 2.511 34 A HA 0.173 4.480 4.320 -0.021 0.000 0.242 34 A C 1.294 178.830 177.584 -0.081 0.000 1.069 34 A CA 0.500 52.513 52.037 -0.041 0.000 0.763 34 A CB 0.450 19.441 19.000 -0.016 0.000 1.001 34 A HN 0.927 nan 8.150 nan 0.000 0.498 35 G N 1.158 109.845 108.800 -0.188 0.000 2.513 35 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.219 35 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.219 35 G C 1.146 175.921 174.900 -0.208 0.000 1.160 35 G CA 1.441 46.384 45.100 -0.260 0.000 0.767 35 G HN 0.728 nan 8.290 nan 0.000 0.571 36 F N 0.276 120.216 119.950 -0.017 0.000 2.293 36 F HA 0.093 4.607 4.527 -0.021 0.000 0.300 36 F C 2.574 178.318 175.800 -0.093 0.000 1.086 36 F CA 0.075 58.068 58.000 -0.013 0.000 1.375 36 F CB -0.122 38.901 39.000 0.039 0.000 1.045 36 F HN 0.051 nan 8.300 nan 0.000 0.516 37 L N 0.166 121.417 121.223 0.047 0.000 2.056 37 L HA -0.216 4.111 4.340 -0.021 0.000 0.207 37 L C 2.331 179.224 176.870 0.038 0.000 1.078 37 L CA 1.438 56.250 54.840 -0.047 0.000 0.749 37 L CB -0.555 41.418 42.059 -0.142 0.000 0.901 37 L HN 0.080 nan 8.230 nan 0.000 0.433 38 K N -0.016 120.385 120.400 0.002 0.000 2.063 38 K HA -0.203 4.104 4.320 -0.021 0.000 0.208 38 K C 1.943 178.461 176.600 -0.136 0.000 1.048 38 K CA 1.474 57.732 56.287 -0.048 0.000 0.928 38 K CB -0.205 32.241 32.500 -0.091 0.000 0.713 38 K HN 0.379 nan 8.250 nan 0.000 0.442 39 E N 1.089 121.173 120.200 -0.194 0.000 2.058 39 E HA -0.205 4.132 4.350 -0.021 0.000 0.194 39 E C 2.167 178.232 176.600 -0.893 0.000 0.997 39 E CA 0.996 57.154 56.400 -0.403 0.000 0.801 39 E CB -0.172 29.384 29.700 -0.240 0.000 0.746 39 E HN 0.248 nan 8.360 nan 0.000 0.450 40 L N 0.896 121.608 121.223 -0.852 0.000 2.056 40 L HA -0.185 4.143 4.340 -0.021 0.000 0.207 40 L C 2.683 179.399 176.870 -0.258 0.000 1.078 40 L CA 1.226 55.628 54.840 -0.730 0.000 0.749 40 L CB -0.078 41.836 42.059 -0.242 0.000 0.901 40 L HN -0.027 nan 8.230 nan 0.000 0.433 41 R N -0.130 120.326 120.500 -0.073 0.000 2.091 41 R HA -0.267 4.060 4.340 -0.021 0.000 0.238 41 R C 2.293 178.557 176.300 -0.059 0.000 1.136 41 R CA 2.128 58.227 56.100 -0.002 0.000 0.959 41 R CB -0.238 30.081 30.300 0.031 0.000 0.856 41 R HN 0.518 nan 8.270 nan 0.000 0.437 42 E N -0.605 119.526 120.200 -0.115 0.000 2.072 42 E HA -0.181 4.156 4.350 -0.021 0.000 0.191 42 E C 1.766 178.341 176.600 -0.043 0.000 0.985 42 E CA 1.095 57.449 56.400 -0.077 0.000 0.801 42 E CB -0.095 29.554 29.700 -0.085 0.000 0.750 42 E HN 0.462 nan 8.360 nan 0.000 0.452 43 A N 1.713 124.485 122.820 -0.080 0.000 1.902 43 A HA -0.246 4.061 4.320 -0.021 0.000 0.217 43 A C 2.069 179.678 177.584 0.041 0.000 1.181 43 A CA 1.606 53.665 52.037 0.036 0.000 0.623 43 A CB -0.943 18.158 19.000 0.168 0.000 0.818 43 A HN 0.450 nan 8.150 nan 0.000 0.443 44 N N 0.093 118.797 118.700 0.006 0.000 2.205 44 N HA -0.215 4.512 4.740 -0.021 0.000 0.186 44 N C 1.468 177.030 175.510 0.087 0.000 1.015 44 N CA 1.592 54.656 53.050 0.024 0.000 0.862 44 N CB -0.220 38.279 38.487 0.020 0.000 0.986 44 N HN 0.662 nan 8.380 nan 0.000 0.429 45 E N -0.159 120.081 120.200 0.067 0.000 2.219 45 E HA -0.101 4.236 4.350 -0.021 0.000 0.198 45 E C 1.632 178.291 176.600 0.098 0.000 0.998 45 E CA 1.011 57.459 56.400 0.081 0.000 0.818 45 E CB 0.025 29.753 29.700 0.047 0.000 0.741 45 E HN 0.308 nan 8.360 nan 0.000 0.477 46 S N -0.508 115.248 115.700 0.092 0.000 2.527 46 S HA -0.054 4.403 4.470 -0.021 0.000 0.222 46 S C 0.557 175.216 174.600 0.099 0.000 0.985 46 S CA -0.054 58.194 58.200 0.079 0.000 0.921 46 S CB -0.037 63.197 63.200 0.057 0.000 0.772 46 S HN 0.325 nan 8.310 nan 0.000 0.529 47 H N 2.851 121.958 119.070 0.061 0.000 2.683 47 H HA 0.122 4.666 4.556 -0.021 0.000 0.339 47 H C -1.821 173.591 175.328 0.140 0.000 1.081 47 H CA -1.545 54.559 56.048 0.092 0.000 1.432 47 H CB 1.376 31.188 29.762 0.083 0.000 1.462 47 H HN 0.006 nan 8.280 nan 0.000 0.557 48 P HA -0.110 nan 4.420 nan 0.000 0.219 48 P C 0.131 177.639 177.300 0.346 0.000 1.146 48 P CA 1.144 64.335 63.100 0.152 0.000 0.808 48 P CB 0.482 32.202 31.700 0.033 0.000 0.779 49 D N -0.914 119.853 120.400 0.612 0.000 2.525 49 D HA 0.033 4.660 4.640 -0.021 0.000 0.229 49 D C 1.528 177.866 176.300 0.063 0.000 1.202 49 D CA 0.185 54.348 54.000 0.271 0.000 0.828 49 D CB 0.039 40.885 40.800 0.077 0.000 1.008 49 D HN 0.191 nan 8.370 nan 0.000 0.493 50 S N 0.493 116.394 115.700 0.336 0.000 2.407 50 S HA -0.312 4.145 4.470 -0.021 0.000 0.235 50 S C 2.125 176.818 174.600 0.156 0.000 1.036 50 S CA 0.983 59.358 58.200 0.292 0.000 1.013 50 S CB -1.023 62.322 63.200 0.242 0.000 0.820 50 S HN 0.580 nan 8.310 nan 0.000 0.476 51 Y N 0.682 121.049 120.300 0.112 0.000 2.465 51 Y HA 0.159 4.695 4.550 -0.023 0.000 0.289 51 Y C 2.055 177.958 175.900 0.005 0.000 1.150 51 Y CA 0.649 58.775 58.100 0.043 0.000 1.293 51 Y CB -0.809 37.657 38.460 0.010 0.000 0.977 51 Y HN 0.208 nan 8.280 nan 0.000 0.556 52 M N 0.174 119.400 119.600 -0.624 0.000 2.562 52 M HA -0.023 4.444 4.480 -0.021 0.000 0.257 52 M C 1.062 177.276 176.300 -0.144 0.000 1.099 52 M CA 0.405 55.370 55.300 -0.558 0.000 1.099 52 M CB -0.097 31.815 32.600 -1.147 0.000 1.427 52 M HN 0.259 nan 8.290 nan 0.000 0.489 53 S N 1.213 116.961 115.700 0.079 0.000 2.549 53 S HA 0.050 4.507 4.470 -0.021 0.000 0.283 53 S C 0.294 174.937 174.600 0.072 0.000 1.320 53 S CA -0.223 58.091 58.200 0.190 0.000 1.058 53 S CB 0.468 63.764 63.200 0.161 0.000 0.882 53 S HN 0.242 nan 8.310 nan 0.000 0.498 54 T N 4.160 118.789 114.554 0.124 0.000 2.902 54 T HA 0.065 4.402 4.350 -0.021 0.000 0.301 54 T C 0.455 175.105 174.700 -0.083 0.000 1.012 54 T CA 0.103 62.281 62.100 0.129 0.000 1.151 54 T CB 0.446 69.514 68.868 0.333 0.000 0.946 54 T HN 0.781 nan 8.240 nan 0.000 0.542 55 S N 4.447 120.156 115.700 0.016 0.000 2.626 55 S HA 0.017 4.474 4.470 -0.021 0.000 0.303 55 S C -1.405 173.180 174.600 -0.025 0.000 1.256 55 S CA -1.070 57.122 58.200 -0.014 0.000 1.069 55 S CB 0.342 63.578 63.200 0.060 0.000 0.807 55 S HN 0.388 nan 8.310 nan 0.000 0.500 56 P HA -0.078 nan 4.420 nan 0.000 0.218 56 P C 1.471 178.832 177.300 0.103 0.000 1.148 56 P CA 0.435 63.581 63.100 0.077 0.000 0.822 56 P CB 0.088 31.863 31.700 0.126 0.000 0.784 57 L N -0.236 121.011 121.223 0.040 0.000 2.027 57 L HA -0.027 4.300 4.340 -0.021 0.000 0.206 57 L C 2.214 179.132 176.870 0.078 0.000 1.074 57 L CA 1.984 56.842 54.840 0.030 0.000 0.745 57 L CB -1.572 40.485 42.059 -0.003 0.000 0.898 57 L HN -0.128 nan 8.230 nan 0.000 0.433 58 A N -0.359 122.527 122.820 0.111 0.000 1.908 58 A HA -0.127 4.180 4.320 -0.021 0.000 0.218 58 A C 2.344 180.030 177.584 0.171 0.000 1.181 58 A CA 1.694 53.832 52.037 0.169 0.000 0.627 58 A CB -1.672 17.442 19.000 0.191 0.000 0.818 58 A HN 0.553 nan 8.150 nan 0.000 0.445 59 G N -1.028 107.874 108.800 0.171 0.000 2.440 59 G HA2 -0.306 3.642 3.960 -0.021 0.000 0.218 59 G HA3 -0.306 3.642 3.960 -0.021 0.000 0.218 59 G C 1.627 176.607 174.900 0.134 0.000 1.154 59 G CA 1.115 46.326 45.100 0.184 0.000 0.767 59 G HN 0.640 nan 8.290 nan 0.000 0.552 60 Q N -0.626 119.248 119.800 0.124 0.000 2.124 60 Q HA -0.066 4.261 4.340 -0.021 0.000 0.202 60 Q C 2.440 178.493 176.000 0.088 0.000 0.977 60 Q CA 1.124 56.980 55.803 0.090 0.000 0.850 60 Q CB -0.184 28.586 28.738 0.053 0.000 0.901 60 Q HN 0.418 nan 8.270 nan 0.000 0.429 61 L N 0.302 121.571 121.223 0.077 0.000 2.056 61 L HA -0.114 4.213 4.340 -0.021 0.000 0.207 61 L C 2.115 179.062 176.870 0.128 0.000 1.078 61 L CA 1.599 56.469 54.840 0.051 0.000 0.749 61 L CB -0.363 41.698 42.059 0.004 0.000 0.901 61 L HN 0.294 nan 8.230 nan 0.000 0.433 62 M N -1.446 118.284 119.600 0.217 0.000 2.080 62 M HA -0.244 4.223 4.480 -0.021 0.000 0.260 62 M C 2.511 178.818 176.300 0.011 0.000 1.068 62 M CA 2.110 57.529 55.300 0.199 0.000 1.109 62 M CB -0.660 31.970 32.600 0.051 0.000 1.342 62 M HN 0.409 nan 8.290 nan 0.000 0.405 63 S N 0.068 115.778 115.700 0.016 0.000 2.368 63 S HA -0.169 4.288 4.470 -0.021 0.000 0.225 63 S C 1.746 176.352 174.600 0.010 0.000 1.030 63 S CA 1.227 59.415 58.200 -0.021 0.000 0.999 63 S CB -0.376 62.832 63.200 0.014 0.000 0.844 63 S HN 0.439 nan 8.310 nan 0.000 0.459 64 F N 1.855 121.763 119.950 -0.071 0.000 2.095 64 F HA -0.118 4.413 4.527 0.006 0.000 0.298 64 F C 2.181 177.929 175.800 -0.087 0.000 1.104 64 F CA 1.850 59.807 58.000 -0.072 0.000 1.232 64 F CB -0.535 38.422 39.000 -0.071 0.000 0.987 64 F HN 0.062 nan 8.300 nan 0.000 0.475 65 V N 0.471 120.439 119.914 0.091 0.000 2.307 65 V HA -0.304 3.803 4.120 -0.021 0.000 0.245 65 V C 2.430 178.478 176.094 -0.076 0.000 1.045 65 V CA 1.910 64.216 62.300 0.010 0.000 1.024 65 V CB -0.736 31.112 31.823 0.042 0.000 0.651 65 V HN 0.353 nan 8.190 nan 0.000 0.449 66 L N -0.432 120.689 121.223 -0.170 0.000 2.013 66 L HA -0.260 4.067 4.340 -0.021 0.000 0.212 66 L C 2.605 179.375 176.870 -0.167 0.000 1.073 66 L CA 1.955 56.641 54.840 -0.256 0.000 0.753 66 L CB -0.583 41.257 42.059 -0.364 0.000 0.890 66 L HN 0.275 nan 8.230 nan 0.000 0.432 67 K N -0.291 120.006 120.400 -0.172 0.000 2.097 67 K HA -0.133 4.174 4.320 -0.021 0.000 0.205 67 K C 2.112 178.599 176.600 -0.187 0.000 1.050 67 K CA 0.973 57.157 56.287 -0.172 0.000 0.938 67 K CB -0.142 32.243 32.500 -0.191 0.000 0.718 67 K HN 0.229 nan 8.250 nan 0.000 0.442 68 L N 0.877 121.956 121.223 -0.241 0.000 2.079 68 L HA -0.145 4.183 4.340 -0.021 0.000 0.210 68 L C 1.973 178.780 176.870 -0.104 0.000 1.081 68 L CA 1.255 55.966 54.840 -0.215 0.000 0.752 68 L CB -0.144 41.778 42.059 -0.229 0.000 0.896 68 L HN 0.138 nan 8.230 nan 0.000 0.433 69 V N -4.230 115.644 119.914 -0.067 0.000 3.621 69 V HA 0.199 4.306 4.120 -0.021 0.000 0.285 69 V C 0.849 176.932 176.094 -0.018 0.000 1.346 69 V CA 0.127 62.417 62.300 -0.017 0.000 1.104 69 V CB -0.363 31.481 31.823 0.036 0.000 0.913 69 V HN 0.609 nan 8.190 nan 0.000 0.432 70 N N 1.177 119.849 118.700 -0.046 0.000 2.725 70 N HA -0.202 4.525 4.740 -0.021 0.000 0.251 70 N C 0.204 175.701 175.510 -0.021 0.000 1.031 70 N CA 0.855 53.881 53.050 -0.039 0.000 0.720 70 N CB -1.281 37.188 38.487 -0.029 0.000 0.930 70 N HN 1.168 nan 8.380 nan 0.000 0.543 71 A N 0.243 123.047 122.820 -0.026 0.000 2.511 71 A HA 0.235 4.542 4.320 -0.021 0.000 0.242 71 A C 1.209 178.791 177.584 -0.005 0.000 1.069 71 A CA 0.728 52.767 52.037 0.003 0.000 0.763 71 A CB 0.402 19.393 19.000 -0.016 0.000 1.001 71 A HN 0.526 nan 8.150 nan 0.000 0.498 72 K N 0.827 121.238 120.400 0.018 0.000 2.485 72 K HA 0.139 4.446 4.320 -0.021 0.000 0.200 72 K C 0.382 176.994 176.600 0.021 0.000 1.352 72 K CA 0.212 56.503 56.287 0.007 0.000 0.953 72 K CB 0.447 32.945 32.500 -0.003 0.000 1.387 72 K HN 0.610 nan 8.250 nan 0.000 0.512 73 K N 2.702 123.122 120.400 0.033 0.000 2.339 73 K HA 0.168 4.475 4.320 -0.021 0.000 0.264 73 K C -0.996 175.730 176.600 0.211 0.000 0.986 73 K CA -0.174 56.131 56.287 0.030 0.000 0.866 73 K CB 1.394 33.807 32.500 -0.145 0.000 1.103 73 K HN 0.081 nan 8.250 nan 0.000 0.441 74 T N 1.154 115.888 114.554 0.300 0.000 2.887 74 T HA 0.601 4.938 4.350 -0.021 0.000 0.292 74 T C -0.733 174.168 174.700 0.336 0.000 1.087 74 T CA -0.904 61.431 62.100 0.391 0.000 1.009 74 T CB 1.236 70.300 68.868 0.326 0.000 1.203 74 T HN 0.572 nan 8.240 nan 0.000 0.518 75 I N 0.488 121.116 120.570 0.095 0.000 2.619 75 I HA 0.631 4.788 4.170 -0.021 0.000 0.292 75 I C -1.228 174.836 176.117 -0.089 0.000 1.100 75 I CA -0.705 60.505 61.300 -0.151 0.000 1.043 75 I CB 1.987 39.596 38.000 -0.651 0.000 1.239 75 I HN 0.991 nan 8.210 nan 0.000 0.420 76 E N 6.411 126.568 120.200 -0.073 0.000 2.224 76 E HA 0.537 4.874 4.350 -0.021 0.000 0.265 76 E C -1.921 174.572 176.600 -0.179 0.000 0.878 76 E CA -0.696 55.679 56.400 -0.041 0.000 0.759 76 E CB 2.135 31.907 29.700 0.121 0.000 1.164 76 E HN 0.424 nan 8.360 nan 0.000 0.414 77 V N 3.953 123.686 119.914 -0.303 0.000 2.313 77 V HA 0.678 4.785 4.120 -0.021 0.000 0.278 77 V C 0.203 176.080 176.094 -0.361 0.000 1.017 77 V CA 0.127 62.182 62.300 -0.408 0.000 0.823 77 V CB 0.882 32.326 31.823 -0.633 0.000 1.010 77 V HN 0.924 nan 8.190 nan 0.000 0.443 78 G N 3.587 112.249 108.800 -0.230 0.000 2.798 78 G HA2 -0.053 3.894 3.960 -0.021 0.000 0.658 78 G HA3 -0.053 3.894 3.960 -0.021 0.000 0.658 78 G C -0.267 174.651 174.900 0.030 0.000 1.148 78 G CA -0.202 44.822 45.100 -0.127 0.000 1.200 78 G HN 0.534 nan 8.290 nan 0.000 0.519 79 V N 3.471 123.471 119.914 0.143 0.000 2.788 79 V HA 0.395 4.502 4.120 -0.021 0.000 0.241 79 V C 1.808 178.116 176.094 0.357 0.000 1.083 79 V CA 1.652 64.109 62.300 0.261 0.000 1.103 79 V CB -0.848 31.171 31.823 0.328 0.000 0.800 79 V HN 1.638 nan 8.190 nan 0.000 0.476 80 F N 1.696 121.730 119.950 0.139 0.000 2.216 80 F HA -0.469 4.045 4.527 -0.022 0.000 0.313 80 F C 1.845 177.712 175.800 0.111 0.000 1.030 80 F CA 2.280 60.328 58.000 0.081 0.000 0.956 80 F CB -1.365 37.639 39.000 0.006 0.000 4.025 80 F HN 0.330 nan 8.300 nan 0.000 0.164 81 T N -0.507 113.720 114.554 -0.545 0.000 3.129 81 T HA 0.472 4.810 4.350 -0.021 0.000 0.251 81 T C 1.375 176.047 174.700 -0.047 0.000 1.117 81 T CA 0.952 62.801 62.100 -0.418 0.000 1.034 81 T CB -0.280 68.193 68.868 -0.659 0.000 0.968 81 T HN 2.131 nan 8.240 nan 0.000 0.526 82 G N 0.160 109.037 108.800 0.128 0.000 2.163 82 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.213 82 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.213 82 G C 0.295 175.313 174.900 0.197 0.000 0.991 82 G CA 0.178 45.393 45.100 0.192 0.000 0.653 82 G HN 0.467 nan 8.290 nan 0.000 0.518 83 Y N 2.673 123.047 120.300 0.122 0.000 2.070 83 Y HA -0.172 4.364 4.550 -0.023 0.000 0.280 83 Y C 3.010 178.981 175.900 0.119 0.000 1.148 83 Y CA 3.440 61.605 58.100 0.107 0.000 1.125 83 Y CB -0.304 38.222 38.460 0.111 0.000 0.975 83 Y HN 0.575 nan 8.280 nan 0.000 0.492 84 S N -0.310 115.607 115.700 0.362 0.000 2.402 84 S HA -0.193 4.264 4.470 -0.021 0.000 0.229 84 S C 1.931 176.603 174.600 0.120 0.000 1.021 84 S CA 1.228 59.563 58.200 0.224 0.000 0.974 84 S CB -0.976 62.423 63.200 0.330 0.000 0.800 84 S HN 0.449 nan 8.310 nan 0.000 0.484 85 L N 0.985 122.310 121.223 0.170 0.000 2.027 85 L HA 0.169 4.496 4.340 -0.021 0.000 0.206 85 L C 2.257 179.162 176.870 0.058 0.000 1.074 85 L CA 1.515 56.440 54.840 0.141 0.000 0.745 85 L CB -0.957 41.225 42.059 0.205 0.000 0.898 85 L HN 0.394 nan 8.230 nan 0.000 0.433 86 L N -0.803 120.430 121.223 0.016 0.000 2.046 86 L HA -0.157 4.171 4.340 -0.021 0.000 0.208 86 L C 2.316 179.129 176.870 -0.096 0.000 1.077 86 L CA 1.718 56.535 54.840 -0.039 0.000 0.747 86 L CB -0.982 41.045 42.059 -0.054 0.000 0.896 86 L HN 0.394 nan 8.230 nan 0.000 0.432 87 L N -0.895 120.218 121.223 -0.184 0.000 2.042 87 L HA -0.227 4.100 4.340 -0.021 0.000 0.210 87 L C 2.186 178.993 176.870 -0.105 0.000 1.076 87 L CA 2.582 57.315 54.840 -0.178 0.000 0.749 87 L CB -1.282 40.645 42.059 -0.220 0.000 0.893 87 L HN 0.377 nan 8.230 nan 0.000 0.432 88 T N 0.758 115.263 114.554 -0.082 0.000 2.708 88 T HA -0.108 4.229 4.350 -0.021 0.000 0.266 88 T C 2.006 176.667 174.700 -0.064 0.000 1.037 88 T CA 1.486 63.534 62.100 -0.087 0.000 1.146 88 T CB -0.373 68.476 68.868 -0.033 0.000 0.865 88 T HN 0.565 nan 8.240 nan 0.000 0.435 89 A N 1.150 123.948 122.820 -0.037 0.000 1.933 89 A HA 0.025 4.332 4.320 -0.021 0.000 0.218 89 A C 2.214 179.774 177.584 -0.040 0.000 1.175 89 A CA 1.187 53.200 52.037 -0.040 0.000 0.628 89 A CB -0.794 18.185 19.000 -0.034 0.000 0.814 89 A HN 0.498 nan 8.150 nan 0.000 0.444 90 L N -0.551 120.651 121.223 -0.035 0.000 2.395 90 L HA -0.039 4.289 4.340 -0.021 0.000 0.218 90 L C 2.327 179.179 176.870 -0.029 0.000 1.130 90 L CA 0.864 55.694 54.840 -0.016 0.000 0.826 90 L CB -0.057 42.000 42.059 -0.004 0.000 0.941 90 L HN 0.295 nan 8.230 nan 0.000 0.451 91 S N -0.171 115.496 115.700 -0.056 0.000 2.456 91 S HA 0.166 4.624 4.470 -0.021 0.000 0.224 91 S C 0.931 175.488 174.600 -0.072 0.000 1.035 91 S CA -0.064 58.092 58.200 -0.072 0.000 0.940 91 S CB 0.056 63.191 63.200 -0.109 0.000 0.799 91 S HN 0.338 nan 8.310 nan 0.000 0.508 92 I N 0.016 120.547 120.570 -0.065 0.000 2.797 92 I HA 0.502 4.659 4.170 -0.021 0.000 0.310 92 I C -2.923 173.179 176.117 -0.026 0.000 0.990 92 I CA -2.786 58.483 61.300 -0.052 0.000 1.228 92 I CB 0.277 38.248 38.000 -0.047 0.000 1.406 92 I HN -0.190 nan 8.210 nan 0.000 0.534 93 P HA 0.037 nan 4.420 nan 0.000 0.271 93 P C -0.165 177.152 177.300 0.027 0.000 1.244 93 P CA 0.103 63.205 63.100 0.003 0.000 0.793 93 P CB 0.460 32.161 31.700 0.002 0.000 0.984 94 D N 0.154 120.586 120.400 0.053 0.000 2.182 94 D HA -0.200 4.428 4.640 -0.021 0.000 0.201 94 D C 0.853 177.245 176.300 0.154 0.000 0.986 94 D CA 1.353 55.426 54.000 0.122 0.000 0.847 94 D CB -0.157 40.702 40.800 0.099 0.000 0.942 94 D HN 0.387 nan 8.370 nan 0.000 0.467 95 D N -0.727 119.721 120.400 0.080 0.000 2.328 95 D HA 0.091 4.719 4.640 -0.021 0.000 0.221 95 D C 0.938 177.262 176.300 0.039 0.000 1.072 95 D CA -0.196 53.846 54.000 0.070 0.000 0.850 95 D CB -0.701 40.123 40.800 0.039 0.000 0.922 95 D HN 0.141 nan 8.370 nan 0.000 0.516 96 G N 0.456 109.270 108.800 0.023 0.000 2.491 96 G HA2 0.284 4.232 3.960 -0.021 0.000 0.238 96 G HA3 0.284 4.232 3.960 -0.021 0.000 0.238 96 G C -0.048 174.848 174.900 -0.007 0.000 1.277 96 G CA -0.343 44.758 45.100 0.001 0.000 0.851 96 G HN -0.056 nan 8.290 nan 0.000 0.573 97 K N 1.507 121.910 120.400 0.005 0.000 2.507 97 K HA 0.387 4.694 4.320 -0.021 0.000 0.252 97 K C -0.732 175.902 176.600 0.057 0.000 0.943 97 K CA -0.441 55.854 56.287 0.014 0.000 0.808 97 K CB 2.352 34.855 32.500 0.005 0.000 1.142 97 K HN 0.401 nan 8.250 nan 0.000 0.426 98 I N 1.767 122.373 120.570 0.061 0.000 2.404 98 I HA 0.233 4.391 4.170 -0.021 0.000 0.293 98 I C 0.061 176.239 176.117 0.101 0.000 0.992 98 I CA -0.675 60.687 61.300 0.103 0.000 1.149 98 I CB 1.970 40.017 38.000 0.079 0.000 1.315 98 I HN 0.304 nan 8.210 nan 0.000 0.446 99 T N 5.676 120.311 114.554 0.134 0.000 2.727 99 T HA 0.549 4.886 4.350 -0.021 0.000 0.298 99 T C -0.026 174.656 174.700 -0.030 0.000 0.942 99 T CA -0.462 61.672 62.100 0.056 0.000 0.997 99 T CB 0.838 69.759 68.868 0.089 0.000 0.917 99 T HN 0.661 nan 8.240 nan 0.000 0.487 100 A N 4.673 127.455 122.820 -0.065 0.000 2.291 100 A HA 0.763 5.070 4.320 -0.021 0.000 0.311 100 A C -0.409 176.996 177.584 -0.299 0.000 1.224 100 A CA -0.709 51.276 52.037 -0.088 0.000 0.821 100 A CB 0.354 19.383 19.000 0.048 0.000 1.172 100 A HN 0.863 nan 8.150 nan 0.000 0.494 101 I N 2.392 122.783 120.570 -0.299 0.000 2.406 101 I HA 0.470 4.627 4.170 -0.021 0.000 0.290 101 I C -0.797 175.116 176.117 -0.340 0.000 0.999 101 I CA -0.251 60.805 61.300 -0.407 0.000 1.124 101 I CB 1.887 39.694 38.000 -0.322 0.000 1.289 101 I HN 0.623 nan 8.210 nan 0.000 0.441 102 D N 4.775 124.939 120.400 -0.393 0.000 2.717 102 D HA 0.167 4.794 4.640 -0.021 0.000 0.223 102 D C -0.065 176.253 176.300 0.030 0.000 1.240 102 D CA -0.419 53.509 54.000 -0.121 0.000 0.801 102 D CB 2.011 42.911 40.800 0.167 0.000 1.556 102 D HN 0.314 nan 8.370 nan 0.000 0.462 103 F N 0.746 120.707 119.950 0.019 0.000 2.811 103 F HA 0.294 4.809 4.527 -0.020 0.000 0.301 103 F C 0.372 176.246 175.800 0.122 0.000 1.151 103 F CA -0.524 57.503 58.000 0.044 0.000 1.412 103 F CB -0.550 38.470 39.000 0.035 0.000 1.113 103 F HN 0.053 nan 8.300 nan 0.000 0.579 104 D N 1.614 122.382 120.400 0.614 0.000 2.477 104 D HA 0.164 4.791 4.640 -0.021 0.000 0.239 104 D C 1.380 177.926 176.300 0.411 0.000 1.102 104 D CA -0.246 54.012 54.000 0.429 0.000 0.901 104 D CB 0.734 41.804 40.800 0.449 0.000 1.026 104 D HN 0.204 nan 8.370 nan 0.000 0.515 105 R N 2.416 123.132 120.500 0.359 0.000 2.148 105 R HA -0.087 4.240 4.340 -0.021 0.000 0.227 105 R C 1.166 177.564 176.300 0.164 0.000 1.103 105 R CA 0.924 57.205 56.100 0.301 0.000 0.983 105 R CB 0.345 30.816 30.300 0.285 0.000 0.874 105 R HN 0.333 nan 8.270 nan 0.000 0.451 106 E N 0.566 120.857 120.200 0.152 0.000 2.058 106 E HA -0.195 4.142 4.350 -0.021 0.000 0.194 106 E C 1.871 178.523 176.600 0.086 0.000 0.997 106 E CA 1.485 57.946 56.400 0.102 0.000 0.801 106 E CB -0.350 29.416 29.700 0.109 0.000 0.746 106 E HN 0.449 nan 8.360 nan 0.000 0.450 107 A N 0.765 123.662 122.820 0.129 0.000 1.902 107 A HA -0.209 4.098 4.320 -0.021 0.000 0.217 107 A C 2.171 179.719 177.584 -0.060 0.000 1.181 107 A CA 1.489 53.524 52.037 -0.004 0.000 0.623 107 A CB -0.897 18.095 19.000 -0.014 0.000 0.818 107 A HN 0.336 nan 8.150 nan 0.000 0.443 108 Y N 1.168 121.392 120.300 -0.127 0.000 2.165 108 Y HA -0.225 4.312 4.550 -0.022 0.000 0.286 108 Y C 2.041 177.801 175.900 -0.234 0.000 1.155 108 Y CA 2.195 60.140 58.100 -0.257 0.000 1.164 108 Y CB -0.455 37.602 38.460 -0.670 0.000 0.978 108 Y HN 0.501 nan 8.280 nan 0.000 0.513 109 E N -0.120 119.923 120.200 -0.262 0.000 2.333 109 E HA -0.160 4.177 4.350 -0.021 0.000 0.198 109 E C 2.129 178.585 176.600 -0.239 0.000 1.007 109 E CA 1.114 57.332 56.400 -0.305 0.000 0.845 109 E CB -0.200 29.412 29.700 -0.147 0.000 0.766 109 E HN 0.577 nan 8.360 nan 0.000 0.507 110 I N 0.147 120.620 120.570 -0.162 0.000 2.353 110 I HA -0.127 4.030 4.170 -0.021 0.000 0.248 110 I C 2.353 178.456 176.117 -0.023 0.000 1.119 110 I CA 1.077 62.330 61.300 -0.077 0.000 1.417 110 I CB -0.162 37.806 38.000 -0.054 0.000 1.078 110 I HN 0.136 nan 8.210 nan 0.000 0.421 111 G N 0.357 109.099 108.800 -0.098 0.000 2.603 111 G HA2 -0.112 3.835 3.960 -0.021 0.000 0.214 111 G HA3 -0.112 3.835 3.960 -0.021 0.000 0.214 111 G C 1.552 176.380 174.900 -0.120 0.000 1.140 111 G CA -0.115 45.006 45.100 0.034 0.000 0.800 111 G HN 0.172 nan 8.290 nan 0.000 0.533 112 L N 1.719 122.688 121.223 -0.422 0.000 2.081 112 L HA 0.035 4.363 4.340 -0.021 0.000 0.212 112 L C -0.145 176.496 176.870 -0.381 0.000 1.080 112 L CA 1.825 56.355 54.840 -0.518 0.000 0.754 112 L CB -0.860 40.777 42.059 -0.703 0.000 0.893 112 L HN 0.067 nan 8.230 nan 0.000 0.433 113 P HA -0.140 nan 4.420 nan 0.000 0.220 113 P C 1.362 178.279 177.300 -0.638 0.000 1.148 113 P CA 1.597 64.345 63.100 -0.587 0.000 0.803 113 P CB -0.116 31.107 31.700 -0.795 0.000 0.782 114 F N -1.571 118.271 119.950 -0.180 0.000 2.335 114 F HA 0.040 4.555 4.527 -0.020 0.000 0.296 114 F C 2.267 177.905 175.800 -0.270 0.000 1.091 114 F CA 0.478 58.360 58.000 -0.196 0.000 1.399 114 F CB -1.003 37.954 39.000 -0.072 0.000 1.067 114 F HN -0.226 nan 8.300 nan 0.000 0.520 115 I N 0.237 120.764 120.570 -0.071 0.000 2.208 115 I HA -0.306 3.851 4.170 -0.021 0.000 0.245 115 I C 2.434 178.450 176.117 -0.168 0.000 1.097 115 I CA 1.479 62.717 61.300 -0.105 0.000 1.363 115 I CB -0.337 37.611 38.000 -0.087 0.000 1.051 115 I HN 0.074 nan 8.210 nan 0.000 0.413 116 R N 0.582 120.956 120.500 -0.210 0.000 2.075 116 R HA -0.120 4.207 4.340 -0.021 0.000 0.232 116 R C 2.295 178.437 176.300 -0.264 0.000 1.126 116 R CA 1.133 57.115 56.100 -0.197 0.000 0.963 116 R CB -0.210 29.975 30.300 -0.191 0.000 0.858 116 R HN 0.268 nan 8.270 nan 0.000 0.435 117 K N 0.281 120.445 120.400 -0.393 0.000 2.103 117 K HA -0.115 4.192 4.320 -0.021 0.000 0.207 117 K C 1.918 178.016 176.600 -0.836 0.000 1.048 117 K CA 1.452 57.396 56.287 -0.573 0.000 0.930 117 K CB -0.078 31.991 32.500 -0.717 0.000 0.716 117 K HN 0.165 nan 8.250 nan 0.000 0.444 118 A N 0.237 122.561 122.820 -0.828 0.000 2.167 118 A HA 0.127 4.434 4.320 -0.021 0.000 0.214 118 A C 1.359 178.867 177.584 -0.127 0.000 1.151 118 A CA 0.895 52.633 52.037 -0.498 0.000 0.735 118 A CB -0.319 18.552 19.000 -0.215 0.000 0.802 118 A HN 0.416 nan 8.150 nan 0.000 0.467 119 G N -1.116 107.613 108.800 -0.120 0.000 2.176 119 G HA2 -0.196 3.751 3.960 -0.021 0.000 0.252 119 G HA3 -0.196 3.751 3.960 -0.021 0.000 0.252 119 G C 0.703 175.674 174.900 0.119 0.000 1.024 119 G CA 0.882 45.987 45.100 0.009 0.000 0.755 119 G HN 1.668 nan 8.290 nan 0.000 0.507 120 V N -3.446 116.486 119.914 0.031 0.000 3.380 120 V HA 0.488 4.595 4.120 -0.021 0.000 0.307 120 V C 1.559 177.575 176.094 -0.130 0.000 1.434 120 V CA 1.307 63.574 62.300 -0.056 0.000 1.075 120 V CB 0.654 32.434 31.823 -0.071 0.000 0.954 120 V HN 0.361 nan 8.190 nan 0.000 0.444 121 E N 1.949 122.143 120.200 -0.010 0.000 2.160 121 E HA -0.299 4.038 4.350 -0.021 0.000 0.195 121 E C 2.107 178.710 176.600 0.006 0.000 0.991 121 E CA 1.816 58.221 56.400 0.009 0.000 0.810 121 E CB -0.232 29.485 29.700 0.028 0.000 0.742 121 E HN 0.977 nan 8.360 nan 0.000 0.466 122 H N 0.144 119.225 119.070 0.019 0.000 2.518 122 H HA -0.055 4.489 4.556 -0.021 0.000 0.289 122 H C 1.218 176.565 175.328 0.032 0.000 1.051 122 H CA 1.068 57.130 56.048 0.023 0.000 1.280 122 H CB -0.114 29.654 29.762 0.010 0.000 1.380 122 H HN 0.124 nan 8.280 nan 0.000 0.566 123 K N 0.654 120.745 120.400 -0.515 0.000 2.418 123 K HA 0.222 4.529 4.320 -0.021 0.000 0.195 123 K C 0.419 176.971 176.600 -0.080 0.000 1.035 123 K CA 0.268 56.381 56.287 -0.289 0.000 1.003 123 K CB 0.666 32.976 32.500 -0.317 0.000 0.793 123 K HN 0.271 nan 8.250 nan 0.000 0.494 124 I N 1.675 122.228 120.570 -0.029 0.000 2.378 124 I HA 0.085 4.242 4.170 -0.021 0.000 0.291 124 I C -0.569 175.594 176.117 0.078 0.000 0.992 124 I CA -0.959 60.370 61.300 0.049 0.000 1.154 124 I CB 1.369 39.432 38.000 0.105 0.000 1.315 124 I HN -0.086 nan 8.210 nan 0.000 0.448 125 N N 6.624 125.365 118.700 0.068 0.000 2.609 125 N HA 0.226 4.953 4.740 -0.021 0.000 0.234 125 N C -1.188 174.346 175.510 0.040 0.000 1.001 125 N CA -0.371 52.715 53.050 0.060 0.000 0.926 125 N CB 0.469 38.978 38.487 0.036 0.000 1.130 125 N HN 0.358 nan 8.380 nan 0.000 0.510 126 F N 4.795 124.681 119.950 -0.106 0.000 2.424 126 F HA 0.483 4.997 4.527 -0.022 0.000 0.356 126 F C -0.331 175.380 175.800 -0.148 0.000 1.110 126 F CA -0.704 57.154 58.000 -0.238 0.000 1.161 126 F CB 0.382 39.068 39.000 -0.524 0.000 1.115 126 F HN 0.352 nan 8.300 nan 0.000 0.507 127 I N 6.253 126.365 120.570 -0.764 0.000 2.328 127 I HA 0.174 4.331 4.170 -0.021 0.000 0.287 127 I C -0.237 175.423 176.117 -0.763 0.000 1.012 127 I CA -0.537 60.438 61.300 -0.541 0.000 1.195 127 I CB 1.381 39.188 38.000 -0.322 0.000 1.350 127 I HN 0.562 nan 8.210 nan 0.000 0.464 128 E N 6.182 126.122 120.200 -0.433 0.000 1.941 128 E HA 0.334 4.672 4.350 -0.021 0.000 0.275 128 E C -0.827 175.727 176.600 -0.077 0.000 1.113 128 E CA 0.005 56.283 56.400 -0.205 0.000 0.878 128 E CB 0.747 30.509 29.700 0.104 0.000 1.070 128 E HN 0.602 nan 8.360 nan 0.000 0.399 129 S N 3.570 119.228 115.700 -0.071 0.000 2.567 129 S HA 0.092 4.549 4.470 -0.021 0.000 0.270 129 S C -1.312 173.318 174.600 0.049 0.000 1.152 129 S CA -0.957 57.242 58.200 -0.002 0.000 0.835 129 S CB 1.322 64.484 63.200 -0.063 0.000 1.115 129 S HN 0.646 nan 8.310 nan 0.000 0.459 130 D N 1.962 122.428 120.400 0.111 0.000 2.525 130 D HA 0.375 5.002 4.640 -0.021 0.000 0.235 130 D C 1.310 177.599 176.300 -0.017 0.000 1.137 130 D CA 0.831 54.887 54.000 0.094 0.000 0.868 130 D CB 0.973 41.845 40.800 0.120 0.000 1.180 130 D HN 0.672 nan 8.370 nan 0.000 0.465 131 A N 3.950 126.726 122.820 -0.074 0.000 1.877 131 A HA -0.197 4.110 4.320 -0.021 0.000 0.216 131 A C 2.008 179.591 177.584 -0.001 0.000 1.186 131 A CA 1.488 53.449 52.037 -0.128 0.000 0.620 131 A CB -0.583 18.239 19.000 -0.296 0.000 0.822 131 A HN 0.740 nan 8.150 nan 0.000 0.443 132 M N -0.943 118.749 119.600 0.154 0.000 2.117 132 M HA -0.086 4.382 4.480 -0.021 0.000 0.262 132 M C 1.904 178.232 176.300 0.047 0.000 1.065 132 M CA 1.417 56.804 55.300 0.146 0.000 1.114 132 M CB -0.548 32.118 32.600 0.110 0.000 1.361 132 M HN 0.386 nan 8.290 nan 0.000 0.408 133 L N 0.038 121.279 121.223 0.030 0.000 2.012 133 L HA -0.112 4.216 4.340 -0.021 0.000 0.210 133 L C 2.300 179.163 176.870 -0.013 0.000 1.073 133 L CA 2.339 57.185 54.840 0.010 0.000 0.748 133 L CB -1.252 40.817 42.059 0.016 0.000 0.891 133 L HN 0.326 nan 8.230 nan 0.000 0.431 134 A N -0.751 122.046 122.820 -0.038 0.000 1.902 134 A HA -0.160 4.147 4.320 -0.021 0.000 0.217 134 A C 2.270 179.815 177.584 -0.064 0.000 1.181 134 A CA 1.947 53.944 52.037 -0.067 0.000 0.623 134 A CB -0.867 18.062 19.000 -0.119 0.000 0.818 134 A HN 0.501 nan 8.150 nan 0.000 0.443 135 L N -0.557 120.626 121.223 -0.066 0.000 2.056 135 L HA -0.176 4.151 4.340 -0.021 0.000 0.207 135 L C 1.999 178.852 176.870 -0.030 0.000 1.078 135 L CA 1.413 56.214 54.840 -0.065 0.000 0.749 135 L CB -0.586 41.440 42.059 -0.055 0.000 0.901 135 L HN 0.296 nan 8.230 nan 0.000 0.433 136 D N -0.402 119.991 120.400 -0.012 0.000 2.183 136 D HA -0.139 4.489 4.640 -0.021 0.000 0.203 136 D C 1.976 178.273 176.300 -0.005 0.000 0.969 136 D CA 0.772 54.769 54.000 -0.005 0.000 0.842 136 D CB -0.238 40.563 40.800 0.002 0.000 0.957 136 D HN 0.276 nan 8.370 nan 0.000 0.484 137 N N 0.599 119.294 118.700 -0.009 0.000 2.084 137 N HA -0.122 4.605 4.740 -0.021 0.000 0.190 137 N C 1.921 177.430 175.510 -0.001 0.000 1.030 137 N CA 0.389 53.435 53.050 -0.006 0.000 0.849 137 N CB -0.228 38.253 38.487 -0.010 0.000 1.012 137 N HN 0.119 nan 8.380 nan 0.000 0.423 138 L N 1.834 123.055 121.223 -0.004 0.000 2.043 138 L HA -0.095 4.232 4.340 -0.021 0.000 0.212 138 L C 2.034 178.919 176.870 0.025 0.000 1.075 138 L CA 1.387 56.237 54.840 0.016 0.000 0.752 138 L CB -0.749 41.318 42.059 0.014 0.000 0.891 138 L HN 0.149 nan 8.230 nan 0.000 0.432 139 L N -1.149 120.081 121.223 0.012 0.000 2.465 139 L HA -0.143 4.184 4.340 -0.021 0.000 0.224 139 L C 2.407 179.283 176.870 0.010 0.000 1.145 139 L CA 0.539 55.386 54.840 0.013 0.000 0.834 139 L CB -0.388 41.672 42.059 0.002 0.000 0.944 139 L HN 0.433 nan 8.230 nan 0.000 0.451 140 Q N 0.013 119.817 119.800 0.008 0.000 2.297 140 Q HA 0.006 4.333 4.340 -0.021 0.000 0.204 140 Q C 1.164 177.168 176.000 0.008 0.000 0.962 140 Q CA 0.370 56.176 55.803 0.006 0.000 0.879 140 Q CB -0.048 28.692 28.738 0.004 0.000 0.947 140 Q HN 0.500 nan 8.270 nan 0.000 0.462 141 G N 0.994 109.801 108.800 0.012 0.000 2.272 141 G HA2 -0.111 3.836 3.960 -0.021 0.000 0.247 141 G HA3 -0.111 3.836 3.960 -0.021 0.000 0.247 141 G C 0.602 175.509 174.900 0.010 0.000 1.272 141 G CA -0.298 44.809 45.100 0.012 0.000 0.921 141 G HN 0.155 nan 8.290 nan 0.000 0.495 142 Q N 1.545 121.349 119.800 0.006 0.000 2.364 142 Q HA -0.067 4.260 4.340 -0.021 0.000 0.207 142 Q C 1.373 177.375 176.000 0.004 0.000 0.970 142 Q CA 1.217 57.022 55.803 0.005 0.000 0.888 142 Q CB 0.387 29.126 28.738 0.002 0.000 0.951 142 Q HN 0.867 nan 8.270 nan 0.000 0.469 143 E N -0.611 119.590 120.200 0.002 0.000 2.660 143 E HA 0.055 4.393 4.350 -0.021 0.000 0.216 143 E C 1.276 177.873 176.600 -0.004 0.000 0.986 143 E CA 0.178 56.576 56.400 -0.004 0.000 1.037 143 E CB 0.646 30.338 29.700 -0.013 0.000 1.041 143 E HN 0.217 nan 8.360 nan 0.000 0.480 144 S N 0.386 116.094 115.700 0.014 0.000 2.406 144 S HA -0.050 4.407 4.470 -0.021 0.000 0.228 144 S C 0.858 175.496 174.600 0.064 0.000 1.020 144 S CA 0.240 58.466 58.200 0.044 0.000 0.965 144 S CB -0.155 63.089 63.200 0.074 0.000 0.798 144 S HN 0.145 nan 8.310 nan 0.000 0.488 145 E N 1.533 121.758 120.200 0.041 0.000 2.415 145 E HA 0.350 4.687 4.350 -0.021 0.000 0.263 145 E C 0.920 177.541 176.600 0.035 0.000 0.995 145 E CA 0.391 56.814 56.400 0.039 0.000 0.915 145 E CB 0.086 29.798 29.700 0.021 0.000 0.951 145 E HN 0.569 nan 8.360 nan 0.000 0.449 146 G N 2.874 111.703 108.800 0.049 0.000 2.168 146 G HA2 -0.369 3.578 3.960 -0.021 0.000 0.257 146 G HA3 -0.369 3.578 3.960 -0.021 0.000 0.257 146 G C 0.860 175.777 174.900 0.028 0.000 0.997 146 G CA 0.802 45.926 45.100 0.039 0.000 0.708 146 G HN 0.609 nan 8.290 nan 0.000 0.520 147 S N -1.780 113.932 115.700 0.021 0.000 2.503 147 S HA 0.373 4.831 4.470 -0.021 0.000 0.217 147 S C 0.744 175.236 174.600 -0.180 0.000 0.999 147 S CA 0.006 58.145 58.200 -0.102 0.000 0.914 147 S CB 0.247 63.329 63.200 -0.198 0.000 0.782 147 S HN 0.427 nan 8.310 nan 0.000 0.520 148 Y N 2.173 122.473 120.300 0.000 0.000 2.334 148 Y HA 0.422 4.959 4.550 -0.022 0.000 0.328 148 Y C 0.883 176.803 175.900 0.034 0.000 1.130 148 Y CA -0.813 57.295 58.100 0.013 0.000 1.163 148 Y CB 1.051 39.508 38.460 -0.006 0.000 1.207 148 Y HN 0.045 nan 8.280 nan 0.000 0.471 149 D N 1.703 122.231 120.400 0.212 0.000 2.249 149 D HA -0.037 4.590 4.640 -0.021 0.000 0.205 149 D C -0.523 175.942 176.300 0.275 0.000 0.962 149 D CA 1.271 55.384 54.000 0.188 0.000 0.860 149 D CB 0.421 41.309 40.800 0.147 0.000 0.955 149 D HN 0.328 nan 8.370 nan 0.000 0.505 150 F N -0.219 119.798 119.950 0.111 0.000 2.635 150 F HA 0.489 5.001 4.527 -0.025 0.000 0.314 150 F C -1.011 174.806 175.800 0.030 0.000 1.119 150 F CA -0.712 57.330 58.000 0.069 0.000 1.000 150 F CB 1.928 40.968 39.000 0.068 0.000 1.278 150 F HN -0.166 nan 8.300 nan 0.000 0.446 151 G N 3.951 112.340 108.800 -0.686 0.000 2.566 151 G HA2 0.562 4.510 3.960 -0.021 0.000 0.311 151 G HA3 0.562 4.510 3.960 -0.021 0.000 0.311 151 G C -2.543 171.884 174.900 -0.788 0.000 1.322 151 G CA -0.606 44.150 45.100 -0.574 0.000 0.969 151 G HN 0.525 nan 8.290 nan 0.000 0.490 152 F N 3.232 122.825 119.950 -0.594 0.000 2.460 152 F HA 0.603 5.117 4.527 -0.021 0.000 0.341 152 F C -0.687 174.822 175.800 -0.486 0.000 1.130 152 F CA -1.441 56.257 58.000 -0.503 0.000 0.962 152 F CB 2.083 41.009 39.000 -0.125 0.000 1.171 152 F HN 0.273 nan 8.300 nan 0.000 0.436 153 V N 6.003 125.331 119.914 -0.977 0.000 2.347 153 V HA 0.309 4.416 4.120 -0.021 0.000 0.280 153 V C -0.622 174.849 176.094 -1.039 0.000 1.021 153 V CA -0.303 61.407 62.300 -0.983 0.000 0.847 153 V CB 1.318 32.489 31.823 -1.086 0.000 0.990 153 V HN 0.702 nan 8.190 nan 0.000 0.444 154 D N 3.260 123.210 120.400 -0.750 0.000 2.914 154 D HA 0.481 5.109 4.640 -0.021 0.000 0.349 154 D C 0.398 176.624 176.300 -0.124 0.000 1.540 154 D CA 0.395 54.131 54.000 -0.440 0.000 0.778 154 D CB 0.833 41.200 40.800 -0.723 0.000 1.213 154 D HN 0.564 nan 8.370 nan 0.000 0.451 155 A N -0.052 122.756 122.820 -0.020 0.000 3.623 155 A HA 0.450 4.758 4.320 -0.021 0.000 0.157 155 A C -0.141 177.514 177.584 0.119 0.000 1.850 155 A CA -0.259 51.766 52.037 -0.019 0.000 1.186 155 A CB -0.121 18.769 19.000 -0.184 0.000 1.824 155 A HN 0.274 nan 8.150 nan 0.000 0.710 156 D N 0.219 120.685 120.400 0.110 0.000 2.343 156 D HA 0.139 4.767 4.640 -0.021 0.000 0.255 156 D C 0.149 176.411 176.300 -0.064 0.000 1.187 156 D CA -0.402 53.608 54.000 0.016 0.000 0.875 156 D CB 0.993 41.795 40.800 0.004 0.000 1.136 156 D HN 0.270 nan 8.370 nan 0.000 0.469 157 K N 2.741 122.911 120.400 -0.383 0.000 2.097 157 K HA -0.048 4.260 4.320 -0.021 0.000 0.206 157 K C -0.823 175.458 176.600 -0.532 0.000 1.049 157 K CA 0.730 56.510 56.287 -0.844 0.000 0.933 157 K CB -1.572 30.354 32.500 -0.957 0.000 0.717 157 K HN 0.399 nan 8.250 nan 0.000 0.442 158 P HA -0.070 nan 4.420 nan 0.000 0.221 158 P C 0.633 177.806 177.300 -0.211 0.000 1.145 158 P CA 1.041 63.994 63.100 -0.246 0.000 0.795 158 P CB 0.061 31.650 31.700 -0.185 0.000 0.775 159 N N -2.358 116.210 118.700 -0.219 0.000 2.280 159 N HA 0.013 4.740 4.740 -0.021 0.000 0.192 159 N C 1.118 176.376 175.510 -0.419 0.000 1.109 159 N CA 0.126 52.917 53.050 -0.432 0.000 0.855 159 N CB -0.318 37.728 38.487 -0.733 0.000 0.974 159 N HN 0.102 nan 8.380 nan 0.000 0.482 160 Y N 1.512 121.679 120.300 -0.222 0.000 2.151 160 Y HA -0.078 4.458 4.550 -0.023 0.000 0.284 160 Y C 2.167 178.026 175.900 -0.070 0.000 1.166 160 Y CA 0.497 58.595 58.100 -0.003 0.000 1.163 160 Y CB -0.494 37.943 38.460 -0.038 0.000 0.974 160 Y HN 0.063 nan 8.280 nan 0.000 0.511 161 I N -0.346 120.223 120.570 -0.003 0.000 2.226 161 I HA -0.338 3.820 4.170 -0.021 0.000 0.245 161 I C 2.301 178.408 176.117 -0.017 0.000 1.100 161 I CA 1.472 62.746 61.300 -0.042 0.000 1.374 161 I CB -0.347 37.605 38.000 -0.080 0.000 1.057 161 I HN 0.139 nan 8.210 nan 0.000 0.413 162 K N -0.079 120.249 120.400 -0.121 0.000 2.097 162 K HA -0.178 4.129 4.320 -0.021 0.000 0.205 162 K C 2.166 178.740 176.600 -0.044 0.000 1.050 162 K CA 1.410 57.620 56.287 -0.129 0.000 0.938 162 K CB -0.225 32.135 32.500 -0.235 0.000 0.718 162 K HN 0.202 nan 8.250 nan 0.000 0.442 163 Y N 0.240 120.562 120.300 0.038 0.000 2.224 163 Y HA -0.220 4.317 4.550 -0.022 0.000 0.289 163 Y C 2.414 178.342 175.900 0.047 0.000 1.146 163 Y CA 1.348 59.453 58.100 0.009 0.000 1.182 163 Y CB -1.088 37.361 38.460 -0.019 0.000 0.983 163 Y HN 0.265 nan 8.280 nan 0.000 0.524 164 H N 0.277 119.445 119.070 0.164 0.000 2.387 164 H HA -0.156 4.387 4.556 -0.021 0.000 0.299 164 H C 2.240 177.592 175.328 0.039 0.000 1.099 164 H CA 2.007 58.130 56.048 0.126 0.000 1.315 164 H CB -0.104 29.668 29.762 0.016 0.000 1.380 164 H HN 0.454 nan 8.280 nan 0.000 0.513 165 E N -0.117 120.077 120.200 -0.010 0.000 2.085 165 E HA -0.254 4.083 4.350 -0.021 0.000 0.194 165 E C 2.154 178.701 176.600 -0.090 0.000 0.994 165 E CA 1.215 57.569 56.400 -0.076 0.000 0.801 165 E CB 0.077 29.763 29.700 -0.023 0.000 0.743 165 E HN 0.368 nan 8.360 nan 0.000 0.453 166 R N -0.010 120.467 120.500 -0.039 0.000 2.062 166 R HA 0.021 4.349 4.340 -0.021 0.000 0.229 166 R C 2.374 178.618 176.300 -0.092 0.000 1.128 166 R CA 0.665 56.738 56.100 -0.045 0.000 0.960 166 R CB -0.364 29.933 30.300 -0.005 0.000 0.855 166 R HN 0.209 nan 8.270 nan 0.000 0.432 167 L N 0.079 121.236 121.223 -0.111 0.000 2.131 167 L HA -0.084 4.243 4.340 -0.021 0.000 0.210 167 L C 1.891 178.661 176.870 -0.167 0.000 1.092 167 L CA 1.471 56.215 54.840 -0.159 0.000 0.759 167 L CB -0.633 41.329 42.059 -0.161 0.000 0.903 167 L HN 0.304 nan 8.230 nan 0.000 0.435 168 M N -0.633 118.824 119.600 -0.237 0.000 2.374 168 M HA -0.163 4.304 4.480 -0.021 0.000 0.264 168 M C 1.971 178.189 176.300 -0.136 0.000 1.067 168 M CA 1.318 56.474 55.300 -0.241 0.000 1.103 168 M CB -0.651 31.720 32.600 -0.383 0.000 1.402 168 M HN 0.226 nan 8.290 nan 0.000 0.444 169 K N -0.335 120.005 120.400 -0.100 0.000 2.166 169 K HA 0.093 4.400 4.320 -0.021 0.000 0.201 169 K C 1.987 178.580 176.600 -0.012 0.000 1.052 169 K CA 0.600 56.858 56.287 -0.049 0.000 0.969 169 K CB 0.136 32.613 32.500 -0.037 0.000 0.761 169 K HN 0.237 nan 8.250 nan 0.000 0.459 170 L N 1.053 122.267 121.223 -0.014 0.000 2.131 170 L HA -0.015 4.312 4.340 -0.021 0.000 0.206 170 L C 0.755 177.707 176.870 0.135 0.000 1.087 170 L CA 0.333 55.215 54.840 0.069 0.000 0.767 170 L CB 0.021 42.060 42.059 -0.033 0.000 0.917 170 L HN -0.108 nan 8.230 nan 0.000 0.441 171 V N 1.322 121.259 119.914 0.039 0.000 2.649 171 V HA 0.058 4.166 4.120 -0.021 0.000 0.292 171 V C 0.424 176.547 176.094 0.047 0.000 1.055 171 V CA -0.853 61.486 62.300 0.065 0.000 1.023 171 V CB 1.171 32.991 31.823 -0.005 0.000 0.992 171 V HN 0.288 nan 8.190 nan 0.000 0.480 172 K N 3.344 123.783 120.400 0.065 0.000 2.276 172 K HA 0.347 4.654 4.320 -0.021 0.000 0.259 172 K C -0.459 176.161 176.600 0.033 0.000 1.001 172 K CA -0.682 55.632 56.287 0.044 0.000 0.927 172 K CB 0.473 33.000 32.500 0.045 0.000 0.969 172 K HN 0.274 nan 8.250 nan 0.000 0.490 173 V N 2.058 121.990 119.914 0.031 0.000 2.617 173 V HA 0.101 4.208 4.120 -0.021 0.000 0.304 173 V C 1.517 177.638 176.094 0.045 0.000 1.040 173 V CA 1.683 64.004 62.300 0.034 0.000 1.149 173 V CB -0.033 31.820 31.823 0.050 0.000 0.914 173 V HN 1.126 nan 8.190 nan 0.000 0.487 174 G N 3.638 112.467 108.800 0.048 0.000 2.199 174 G HA2 -0.171 3.776 3.960 -0.021 0.000 0.254 174 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.254 174 G C 0.590 175.534 174.900 0.072 0.000 0.982 174 G CA 0.091 45.227 45.100 0.059 0.000 0.632 174 G HN 1.347 nan 8.290 nan 0.000 0.529 175 G N -0.632 108.210 108.800 0.070 0.000 2.616 175 G HA2 0.592 4.539 3.960 -0.021 0.000 0.268 175 G HA3 0.592 4.539 3.960 -0.021 0.000 0.268 175 G C -0.474 174.485 174.900 0.097 0.000 1.213 175 G CA -0.273 44.883 45.100 0.094 0.000 0.926 175 G HN 0.532 nan 8.290 nan 0.000 0.523 176 I N -0.688 119.956 120.570 0.124 0.000 2.509 176 I HA 0.401 4.559 4.170 -0.021 0.000 0.293 176 I C -0.210 175.820 176.117 -0.145 0.000 1.020 176 I CA -0.805 60.561 61.300 0.109 0.000 1.088 176 I CB 2.139 40.345 38.000 0.343 0.000 1.267 176 I HN 0.146 nan 8.210 nan 0.000 0.430 177 V N 4.639 124.459 119.914 -0.157 0.000 2.487 177 V HA 0.890 4.997 4.120 -0.021 0.000 0.298 177 V C -0.101 175.761 176.094 -0.387 0.000 1.028 177 V CA -0.739 61.336 62.300 -0.374 0.000 0.860 177 V CB 1.451 33.147 31.823 -0.212 0.000 0.991 177 V HN 0.853 nan 8.190 nan 0.000 0.427 178 A N 4.148 126.578 122.820 -0.650 0.000 2.355 178 A HA 0.918 5.225 4.320 -0.021 0.000 0.324 178 A C -1.593 175.614 177.584 -0.628 0.000 1.117 178 A CA -0.497 51.202 52.037 -0.563 0.000 0.785 178 A CB 1.113 19.642 19.000 -0.784 0.000 1.254 178 A HN 0.740 nan 8.150 nan 0.000 0.453 179 Y N 0.641 120.802 120.300 -0.231 0.000 2.350 179 Y HA 0.439 4.974 4.550 -0.024 0.000 0.338 179 Y C -0.041 175.842 175.900 -0.030 0.000 0.961 179 Y CA -0.471 57.468 58.100 -0.268 0.000 1.100 179 Y CB 2.001 40.309 38.460 -0.254 0.000 1.179 179 Y HN 0.793 nan 8.280 nan 0.000 0.454 180 D N 0.960 121.422 120.400 0.103 0.000 2.277 180 D HA 0.278 4.905 4.640 -0.021 0.000 0.250 180 D C -0.309 176.206 176.300 0.358 0.000 1.032 180 D CA -0.161 53.998 54.000 0.266 0.000 0.947 180 D CB 0.649 41.591 40.800 0.237 0.000 1.159 180 D HN 0.651 nan 8.370 nan 0.000 0.460 181 N N -0.440 118.457 118.700 0.329 0.000 2.776 181 N HA -0.202 4.526 4.740 -0.021 0.000 0.250 181 N C 0.225 175.947 175.510 0.353 0.000 1.112 181 N CA 1.018 54.287 53.050 0.366 0.000 0.733 181 N CB -1.554 37.209 38.487 0.460 0.000 1.097 181 N HN 0.464 nan 8.380 nan 0.000 0.558 182 T N -2.814 111.931 114.554 0.318 0.000 3.215 182 T HA 0.139 4.477 4.350 -0.021 0.000 0.254 182 T C 0.987 175.899 174.700 0.354 0.000 1.149 182 T CA 0.427 62.696 62.100 0.281 0.000 1.042 182 T CB 0.059 69.032 68.868 0.175 0.000 0.966 182 T HN 0.402 nan 8.240 nan 0.000 0.534 183 L N -1.094 120.314 121.223 0.310 0.000 2.858 183 L HA 0.369 4.697 4.340 -0.021 0.000 0.251 183 L C 0.539 177.554 176.870 0.241 0.000 1.149 183 L CA -0.805 54.175 54.840 0.234 0.000 0.955 183 L CB -0.045 42.097 42.059 0.137 0.000 1.289 183 L HN 0.431 nan 8.230 nan 0.000 0.542 184 W N 2.662 123.993 121.300 0.052 0.000 7.300 184 W HA -0.290 4.356 4.660 -0.023 0.000 0.426 184 W C 1.003 177.530 176.519 0.013 0.000 1.742 184 W CA 0.723 58.081 57.345 0.022 0.000 1.175 184 W CB -0.717 28.737 29.460 -0.011 0.000 2.959 184 W HN 0.540 nan 8.180 nan 0.000 1.559 185 G N 0.903 109.550 108.800 -0.255 0.000 2.155 185 G HA2 -0.084 3.863 3.960 -0.021 0.000 0.257 185 G HA3 -0.084 3.863 3.960 -0.021 0.000 0.257 185 G C 1.158 175.978 174.900 -0.132 0.000 0.983 185 G CA 1.017 45.947 45.100 -0.284 0.000 0.676 185 G HN 1.992 nan 8.290 nan 0.000 0.528 186 G N -1.808 106.966 108.800 -0.044 0.000 2.199 186 G HA2 -0.130 3.817 3.960 -0.021 0.000 0.254 186 G HA3 -0.130 3.817 3.960 -0.021 0.000 0.254 186 G C 1.727 176.628 174.900 0.002 0.000 0.982 186 G CA 1.810 46.901 45.100 -0.014 0.000 0.632 186 G HN 2.230 nan 8.290 nan 0.000 0.529 187 T N -0.859 113.702 114.554 0.011 0.000 2.962 187 T HA 0.044 4.382 4.350 -0.021 0.000 0.270 187 T C 2.611 177.350 174.700 0.065 0.000 1.088 187 T CA 2.320 64.439 62.100 0.032 0.000 1.127 187 T CB -0.484 68.416 68.868 0.054 0.000 0.883 187 T HN 1.434 nan 8.240 nan 0.000 0.493 188 V N -0.395 119.579 119.914 0.099 0.000 2.720 188 V HA 0.228 4.335 4.120 -0.021 0.000 0.256 188 V C 2.508 178.630 176.094 0.046 0.000 1.082 188 V CA 1.206 63.556 62.300 0.083 0.000 1.101 188 V CB -1.490 30.401 31.823 0.112 0.000 0.693 188 V HN 0.598 nan 8.190 nan 0.000 0.479 189 A N -1.152 121.687 122.820 0.031 0.000 2.348 189 A HA 0.361 4.668 4.320 -0.021 0.000 0.224 189 A C 1.037 178.623 177.584 0.004 0.000 1.227 189 A CA -0.195 51.850 52.037 0.014 0.000 0.885 189 A CB -0.092 18.911 19.000 0.005 0.000 0.933 189 A HN 0.666 nan 8.150 nan 0.000 0.506 190 Q N 1.030 120.832 119.800 0.004 0.000 2.235 190 Q HA 0.365 4.693 4.340 -0.021 0.000 0.256 190 Q C -2.575 173.422 176.000 -0.006 0.000 0.951 190 Q CA -2.465 53.334 55.803 -0.006 0.000 0.890 190 Q CB 1.626 30.356 28.738 -0.014 0.000 1.279 190 Q HN 0.187 nan 8.270 nan 0.000 0.444 191 P HA -0.079 nan 4.420 nan 0.000 0.268 191 P C -0.082 177.210 177.300 -0.015 0.000 1.205 191 P CA 0.316 63.410 63.100 -0.011 0.000 0.771 191 P CB 0.831 32.524 31.700 -0.011 0.000 0.858 192 E N 1.815 122.006 120.200 -0.015 0.000 2.219 192 E HA -0.188 4.149 4.350 -0.021 0.000 0.198 192 E C 1.542 178.127 176.600 -0.025 0.000 0.998 192 E CA 1.619 58.008 56.400 -0.019 0.000 0.818 192 E CB -0.016 29.673 29.700 -0.018 0.000 0.741 192 E HN 0.531 nan 8.360 nan 0.000 0.477 193 S N 0.049 115.736 115.700 -0.021 0.000 2.474 193 S HA -0.100 4.358 4.470 -0.021 0.000 0.235 193 S C 1.273 175.857 174.600 -0.027 0.000 0.997 193 S CA 0.705 58.892 58.200 -0.022 0.000 0.949 193 S CB -0.054 63.136 63.200 -0.016 0.000 0.766 193 S HN 0.281 nan 8.310 nan 0.000 0.517 194 E N 0.706 120.888 120.200 -0.030 0.000 2.444 194 E HA 0.239 4.576 4.350 -0.021 0.000 0.191 194 E C -0.747 175.821 176.600 -0.052 0.000 1.041 194 E CA -0.124 56.255 56.400 -0.035 0.000 0.883 194 E CB 0.611 30.294 29.700 -0.028 0.000 1.024 194 E HN 0.305 nan 8.360 nan 0.000 0.470 195 V N 2.568 122.444 119.914 -0.064 0.000 2.555 195 V HA 0.255 4.363 4.120 -0.021 0.000 0.302 195 V C -2.290 173.715 176.094 -0.148 0.000 1.038 195 V CA -2.362 59.877 62.300 -0.101 0.000 0.887 195 V CB 1.701 33.479 31.823 -0.075 0.000 0.991 195 V HN -0.019 nan 8.190 nan 0.000 0.434 196 P HA 0.114 nan 4.420 nan 0.000 0.266 196 P C 0.184 177.271 177.300 -0.355 0.000 1.195 196 P CA 0.007 62.893 63.100 -0.357 0.000 0.768 196 P CB 0.619 31.873 31.700 -0.744 0.000 0.838 197 D N 1.514 121.813 120.400 -0.169 0.000 2.133 197 D HA -0.193 4.434 4.640 -0.021 0.000 0.195 197 D C 1.460 177.738 176.300 -0.036 0.000 0.997 197 D CA 1.544 55.510 54.000 -0.057 0.000 0.840 197 D CB -0.665 40.159 40.800 0.039 0.000 0.947 197 D HN 0.559 nan 8.370 nan 0.000 0.452 198 F N -1.148 118.832 119.950 0.050 0.000 2.546 198 F HA 0.062 4.576 4.527 -0.022 0.000 0.298 198 F C 1.764 177.642 175.800 0.130 0.000 1.120 198 F CA 0.511 58.554 58.000 0.072 0.000 1.456 198 F CB -0.446 38.591 39.000 0.061 0.000 1.088 198 F HN -0.144 nan 8.300 nan 0.000 0.572 199 M N 0.489 119.910 119.600 -0.297 0.000 2.509 199 M HA 0.087 4.555 4.480 -0.021 0.000 0.250 199 M C 1.644 178.020 176.300 0.127 0.000 1.132 199 M CA 0.598 55.919 55.300 0.035 0.000 1.080 199 M CB -0.456 32.029 32.600 -0.191 0.000 1.408 199 M HN 0.256 nan 8.290 nan 0.000 0.484 200 K N 0.449 120.852 120.400 0.006 0.000 2.097 200 K HA -0.155 4.152 4.320 -0.021 0.000 0.205 200 K C 1.872 178.451 176.600 -0.035 0.000 1.050 200 K CA 1.094 57.376 56.287 -0.008 0.000 0.938 200 K CB 0.048 32.532 32.500 -0.026 0.000 0.718 200 K HN 0.366 nan 8.250 nan 0.000 0.442 201 E N 1.079 121.253 120.200 -0.043 0.000 2.047 201 E HA -0.185 4.152 4.350 -0.021 0.000 0.191 201 E C 1.565 178.036 176.600 -0.215 0.000 0.987 201 E CA 1.176 57.517 56.400 -0.098 0.000 0.799 201 E CB 0.141 29.797 29.700 -0.073 0.000 0.752 201 E HN 0.181 nan 8.360 nan 0.000 0.449 202 N N 0.531 119.023 118.700 -0.346 0.000 2.331 202 N HA -0.123 4.605 4.740 -0.021 0.000 0.180 202 N C 1.685 176.761 175.510 -0.723 0.000 1.019 202 N CA 0.666 53.253 53.050 -0.771 0.000 0.881 202 N CB -0.322 37.252 38.487 -1.521 0.000 0.972 202 N HN 0.193 nan 8.380 nan 0.000 0.435 203 R N 1.162 121.464 120.500 -0.330 0.000 2.080 203 R HA -0.176 4.152 4.340 -0.021 0.000 0.236 203 R C 1.822 178.064 176.300 -0.097 0.000 1.137 203 R CA 1.675 57.754 56.100 -0.035 0.000 0.943 203 R CB -0.116 30.246 30.300 0.103 0.000 0.846 203 R HN 0.059 nan 8.270 nan 0.000 0.431 204 E N 0.373 120.504 120.200 -0.115 0.000 2.072 204 E HA -0.105 4.233 4.350 -0.021 0.000 0.191 204 E C 1.721 178.236 176.600 -0.141 0.000 0.985 204 E CA 1.674 58.013 56.400 -0.102 0.000 0.801 204 E CB -0.250 29.398 29.700 -0.087 0.000 0.750 204 E HN 0.457 nan 8.360 nan 0.000 0.452 205 A N 0.079 122.771 122.820 -0.213 0.000 1.902 205 A HA -0.134 4.173 4.320 -0.021 0.000 0.217 205 A C 2.478 179.918 177.584 -0.239 0.000 1.181 205 A CA 1.722 53.613 52.037 -0.243 0.000 0.623 205 A CB -0.689 18.112 19.000 -0.332 0.000 0.818 205 A HN 0.215 nan 8.150 nan 0.000 0.443 206 V N -0.054 119.706 119.914 -0.257 0.000 2.488 206 V HA -0.183 3.924 4.120 -0.021 0.000 0.246 206 V C 2.364 178.409 176.094 -0.082 0.000 1.046 206 V CA 1.549 63.746 62.300 -0.172 0.000 1.053 206 V CB -0.585 31.169 31.823 -0.115 0.000 0.679 206 V HN 0.554 nan 8.190 nan 0.000 0.458 207 I N -0.119 120.413 120.570 -0.062 0.000 2.163 207 I HA -0.223 3.935 4.170 -0.021 0.000 0.243 207 I C 2.665 178.748 176.117 -0.058 0.000 1.085 207 I CA 1.467 62.748 61.300 -0.032 0.000 1.347 207 I CB -0.327 37.659 38.000 -0.024 0.000 1.044 207 I HN 0.317 nan 8.210 nan 0.000 0.408 208 E N 0.401 120.551 120.200 -0.083 0.000 2.106 208 E HA -0.181 4.156 4.350 -0.021 0.000 0.192 208 E C 2.169 178.700 176.600 -0.115 0.000 0.984 208 E CA 0.828 57.175 56.400 -0.089 0.000 0.806 208 E CB -0.399 29.245 29.700 -0.093 0.000 0.750 208 E HN 0.403 nan 8.360 nan 0.000 0.458 209 L N 1.730 122.870 121.223 -0.139 0.000 2.017 209 L HA -0.173 4.154 4.340 -0.021 0.000 0.208 209 L C 1.511 178.250 176.870 -0.220 0.000 1.073 209 L CA 1.723 56.450 54.840 -0.189 0.000 0.745 209 L CB -0.695 41.269 42.059 -0.159 0.000 0.894 209 L HN 0.038 nan 8.230 nan 0.000 0.432 210 N N 0.709 119.313 118.700 -0.161 0.000 2.120 210 N HA -0.192 4.535 4.740 -0.021 0.000 0.188 210 N C 1.737 177.176 175.510 -0.118 0.000 1.024 210 N CA 1.284 54.238 53.050 -0.161 0.000 0.852 210 N CB -0.199 38.254 38.487 -0.057 0.000 1.003 210 N HN 0.418 nan 8.380 nan 0.000 0.424 211 K N 0.666 121.016 120.400 -0.084 0.000 2.057 211 K HA -0.078 4.229 4.320 -0.021 0.000 0.207 211 K C 2.091 178.641 176.600 -0.084 0.000 1.049 211 K CA 0.610 56.860 56.287 -0.062 0.000 0.931 211 K CB -0.270 32.202 32.500 -0.047 0.000 0.714 211 K HN 0.135 nan 8.250 nan 0.000 0.440 212 L N 1.323 122.472 121.223 -0.122 0.000 1.994 212 L HA -0.182 4.145 4.340 -0.021 0.000 0.208 212 L C 2.131 178.899 176.870 -0.169 0.000 1.071 212 L CA 1.224 55.984 54.840 -0.134 0.000 0.745 212 L CB -0.166 41.798 42.059 -0.158 0.000 0.892 212 L HN 0.143 nan 8.230 nan 0.000 0.431 213 L N -0.323 120.741 121.223 -0.265 0.000 2.042 213 L HA -0.220 4.108 4.340 -0.021 0.000 0.210 213 L C 2.817 179.613 176.870 -0.124 0.000 1.076 213 L CA 1.197 55.875 54.840 -0.270 0.000 0.749 213 L CB -1.005 40.839 42.059 -0.359 0.000 0.893 213 L HN 0.375 nan 8.230 nan 0.000 0.432 214 A N -0.060 122.704 122.820 -0.093 0.000 1.978 214 A HA -0.105 4.202 4.320 -0.021 0.000 0.220 214 A C 2.289 179.865 177.584 -0.012 0.000 1.170 214 A CA 1.825 53.843 52.037 -0.030 0.000 0.636 214 A CB -0.477 18.518 19.000 -0.009 0.000 0.810 214 A HN 0.432 nan 8.150 nan 0.000 0.448 215 A N -1.106 121.700 122.820 -0.023 0.000 2.348 215 A HA 0.229 4.536 4.320 -0.021 0.000 0.224 215 A C 0.552 178.142 177.584 0.009 0.000 1.227 215 A CA 0.283 52.318 52.037 -0.003 0.000 0.885 215 A CB -0.093 18.902 19.000 -0.008 0.000 0.933 215 A HN 0.332 nan 8.150 nan 0.000 0.506 216 D N 1.183 121.585 120.400 0.003 0.000 2.338 216 D HA 0.174 4.802 4.640 -0.021 0.000 0.255 216 D C -1.429 174.898 176.300 0.045 0.000 1.237 216 D CA -1.908 52.109 54.000 0.029 0.000 0.883 216 D CB 1.281 42.106 40.800 0.042 0.000 1.087 216 D HN 0.123 nan 8.370 nan 0.000 0.485 217 P HA -0.052 nan 4.420 nan 0.000 0.230 217 P C 0.803 178.171 177.300 0.113 0.000 1.158 217 P CA 0.473 63.643 63.100 0.116 0.000 0.769 217 P CB 0.348 32.144 31.700 0.160 0.000 0.807 218 R N 0.053 120.527 120.500 -0.044 0.000 2.307 218 R HA 0.189 4.516 4.340 -0.021 0.000 0.199 218 R C 1.320 177.489 176.300 -0.219 0.000 1.000 218 R CA 0.369 56.234 56.100 -0.392 0.000 1.023 218 R CB -0.316 29.728 30.300 -0.427 0.000 0.908 218 R HN 0.363 nan 8.270 nan 0.000 0.473 219 I N -2.979 117.568 120.570 -0.039 0.000 2.969 219 I HA 0.462 4.619 4.170 -0.021 0.000 0.307 219 I C -1.185 174.963 176.117 0.052 0.000 1.149 219 I CA -1.215 60.095 61.300 0.017 0.000 1.008 219 I CB 2.557 40.597 38.000 0.068 0.000 1.232 219 I HN -0.187 nan 8.210 nan 0.000 0.435 220 E N 4.115 124.355 120.200 0.068 0.000 2.191 220 E HA 0.682 5.020 4.350 -0.021 0.000 0.274 220 E C -0.868 175.789 176.600 0.095 0.000 0.948 220 E CA -0.832 55.615 56.400 0.078 0.000 0.802 220 E CB 2.965 32.714 29.700 0.080 0.000 1.137 220 E HN 0.634 nan 8.360 nan 0.000 0.397 221 I N -1.299 119.328 120.570 0.095 0.000 3.042 221 I HA 0.770 4.928 4.170 -0.021 0.000 0.310 221 I C -1.262 174.938 176.117 0.138 0.000 1.117 221 I CA -1.146 60.225 61.300 0.118 0.000 1.003 221 I CB 2.140 40.187 38.000 0.078 0.000 1.228 221 I HN 0.335 nan 8.210 nan 0.000 0.443 222 V N 2.981 123.009 119.914 0.190 0.000 2.668 222 V HA 0.445 4.552 4.120 -0.021 0.000 0.304 222 V C -1.676 174.590 176.094 0.287 0.000 1.071 222 V CA -0.167 62.255 62.300 0.202 0.000 0.894 222 V CB 1.701 33.619 31.823 0.158 0.000 1.008 222 V HN 0.887 nan 8.190 nan 0.000 0.425 223 H N 7.098 126.251 119.070 0.137 0.000 2.638 223 H HA 0.644 5.188 4.556 -0.021 0.000 0.303 223 H C -1.225 174.178 175.328 0.126 0.000 1.034 223 H CA -0.514 55.615 56.048 0.134 0.000 1.225 223 H CB 0.955 30.770 29.762 0.089 0.000 1.394 223 H HN 0.626 nan 8.280 nan 0.000 0.477 224 L N 7.482 128.914 121.223 0.348 0.000 2.346 224 L HA 0.401 4.729 4.340 -0.021 0.000 0.276 224 L C -2.018 174.939 176.870 0.144 0.000 1.006 224 L CA -2.030 52.922 54.840 0.187 0.000 0.817 224 L CB 2.713 44.898 42.059 0.211 0.000 1.272 224 L HN 0.519 nan 8.230 nan 0.000 0.421 225 P HA 0.193 nan 4.420 nan 0.000 0.220 225 P C -0.938 176.403 177.300 0.067 0.000 1.806 225 P CA 0.051 63.179 63.100 0.048 0.000 0.976 225 P CB -0.171 31.530 31.700 0.002 0.000 1.952 226 L N 0.592 121.881 121.223 0.110 0.000 2.296 226 L HA 0.565 4.892 4.340 -0.021 0.000 0.286 226 L C 1.462 178.401 176.870 0.115 0.000 1.023 226 L CA -0.373 54.529 54.840 0.104 0.000 0.812 226 L CB 1.316 43.455 42.059 0.134 0.000 1.223 226 L HN 0.345 nan 8.230 nan 0.000 0.421 227 G N 3.067 111.916 108.800 0.082 0.000 2.601 227 G HA2 -0.400 3.547 3.960 -0.021 0.000 0.306 227 G HA3 -0.400 3.547 3.960 -0.021 0.000 0.306 227 G C 0.385 175.333 174.900 0.080 0.000 1.172 227 G CA 0.780 45.928 45.100 0.081 0.000 0.966 227 G HN 0.748 nan 8.290 nan 0.000 0.542 228 D N 2.270 122.737 120.400 0.112 0.000 2.463 228 D HA 0.493 5.120 4.640 -0.021 0.000 0.224 228 D C 0.761 177.161 176.300 0.166 0.000 1.174 228 D CA 1.750 55.814 54.000 0.108 0.000 0.829 228 D CB -0.479 40.384 40.800 0.105 0.000 0.993 228 D HN 1.904 nan 8.370 nan 0.000 0.497 229 G N 0.805 109.711 108.800 0.177 0.000 3.039 229 G HA2 -0.139 3.808 3.960 -0.021 0.000 0.686 229 G HA3 -0.139 3.808 3.960 -0.021 0.000 0.686 229 G C -0.832 174.237 174.900 0.282 0.000 1.066 229 G CA -0.325 44.916 45.100 0.235 0.000 0.774 229 G HN 0.351 nan 8.290 nan 0.000 0.591 230 I N 1.539 122.295 120.570 0.311 0.000 2.619 230 I HA 0.740 4.897 4.170 -0.021 0.000 0.292 230 I C -0.254 176.053 176.117 0.317 0.000 1.100 230 I CA -0.761 60.713 61.300 0.290 0.000 1.043 230 I CB 2.151 40.322 38.000 0.285 0.000 1.239 230 I HN 0.588 nan 8.210 nan 0.000 0.420 231 T N 7.139 121.809 114.554 0.194 0.000 2.786 231 T HA 0.519 4.857 4.350 -0.021 0.000 0.283 231 T C -0.810 173.965 174.700 0.125 0.000 0.992 231 T CA -0.138 62.075 62.100 0.188 0.000 0.954 231 T CB 0.555 69.424 68.868 0.001 0.000 0.934 231 T HN 0.208 nan 8.240 nan 0.000 0.440 232 F N 1.793 121.840 119.950 0.162 0.000 2.421 232 F HA 0.544 5.065 4.527 -0.010 0.000 0.337 232 F C 0.428 176.301 175.800 0.123 0.000 1.105 232 F CA -0.781 57.307 58.000 0.146 0.000 1.049 232 F CB 0.961 40.054 39.000 0.155 0.000 1.139 232 F HN 0.462 nan 8.300 nan 0.000 0.479 233 C N 3.111 122.565 119.300 0.256 0.000 2.507 233 C HA 0.668 5.116 4.460 -0.021 0.000 0.319 233 C C -0.139 174.949 174.990 0.164 0.000 1.208 233 C CA -1.165 57.967 59.018 0.190 0.000 1.619 233 C CB 1.726 29.581 27.740 0.192 0.000 2.230 233 C HN 0.827 nan 8.230 nan 0.000 0.492 234 R N 1.740 122.320 120.500 0.134 0.000 2.445 234 R HA 0.480 4.808 4.340 -0.021 0.000 0.308 234 R C -0.211 176.126 176.300 0.062 0.000 0.961 234 R CA -0.501 55.662 56.100 0.104 0.000 0.862 234 R CB 0.823 31.186 30.300 0.105 0.000 1.144 234 R HN 0.864 nan 8.270 nan 0.000 0.447 235 R N 4.834 125.355 120.500 0.034 0.000 2.347 235 R HA 0.098 4.426 4.340 -0.021 0.000 0.304 235 R C 0.392 176.682 176.300 -0.017 0.000 1.072 235 R CA -0.023 56.063 56.100 -0.024 0.000 0.980 235 R CB 0.563 30.839 30.300 -0.041 0.000 0.986 235 R HN 0.735 nan 8.270 nan 0.000 0.448 236 L N 4.911 126.096 121.223 -0.064 0.000 2.202 236 L HA 0.128 4.455 4.340 -0.021 0.000 0.205 236 L C 0.057 177.019 176.870 0.154 0.000 1.083 236 L CA 0.364 55.236 54.840 0.054 0.000 0.790 236 L CB -0.101 42.039 42.059 0.134 0.000 0.942 236 L HN 0.687 nan 8.230 nan 0.000 0.452 237 Y N 0.000 120.317 120.300 0.028 0.000 2.660 237 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 237 Y CA 0.000 58.112 58.100 0.021 0.000 1.940 237 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 237 Y HN 0.000 nan 8.280 nan 0.000 0.758