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 2c1d_1_A DATA FIRST_RESID 27 DATA SEQUENCE DPVEDGLVIE TDSGPVEIVT KTAPPAFLAD TFDTIYSGWH FRDDSTRDLE DATA SEQUENCE RDDFDNPAMV FVDRGLDKWN AAMGVNGESC ASCHQGPESM AGLRAVMPRV DATA SEQUENCE DEHTGKLMIM EDYVNACVTE RMGLEKWGVT SDNMKDMLSL ISLQSRGMAV DATA SEQUENCE NVKIDGPAAP YWEHGKEIYY TRYGQLEMSC ANCHEDNAGN MIRADHLSQG DATA SEQUENCE QINGFPTYRL KDSGMVTAQH RFVGXVRDTR AETFKAGSDD FKALELYVAS DATA SEQUENCE RGNGLSVEGV SVRH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.305 176.300 0.008 0.000 2.045 27 D CA 0.000 54.147 54.000 0.246 0.000 0.868 27 D CB 0.000 40.837 40.800 0.061 0.000 0.688 28 P HA 0.136 nan 4.420 nan 0.000 0.271 28 P C -0.185 176.862 177.300 -0.421 0.000 1.220 28 P CA -0.364 62.182 63.100 -0.924 0.000 0.768 28 P CB 0.795 31.517 31.700 -1.630 0.000 0.848 29 V N 2.861 122.625 119.914 -0.251 0.000 2.811 29 V HA -0.000 4.120 4.120 0.001 0.000 0.302 29 V C 0.653 176.787 176.094 0.067 0.000 1.063 29 V CA -0.180 62.076 62.300 -0.073 0.000 1.088 29 V CB 0.408 32.169 31.823 -0.103 0.000 0.982 29 V HN 0.598 nan 8.190 nan 0.000 0.485 30 E N 4.692 124.920 120.200 0.048 0.000 2.166 30 E HA 0.353 4.703 4.350 0.001 0.000 0.279 30 E C -0.661 176.024 176.600 0.141 0.000 1.095 30 E CA 0.199 56.664 56.400 0.109 0.000 0.888 30 E CB 0.346 30.081 29.700 0.058 0.000 1.041 30 E HN 0.761 nan 8.360 nan 0.000 0.414 31 D N 2.142 122.707 120.400 0.275 0.000 2.671 31 D HA 0.551 5.191 4.640 0.001 0.000 0.273 31 D C -1.281 175.242 176.300 0.371 0.000 1.264 31 D CA -0.431 53.721 54.000 0.252 0.000 0.788 31 D CB 1.521 42.387 40.800 0.111 0.000 1.324 31 D HN 0.470 nan 8.370 nan 0.000 0.424 32 G N 0.202 109.183 108.800 0.302 0.000 2.571 32 G HA2 0.570 4.530 3.960 0.001 0.000 0.304 32 G HA3 0.570 4.530 3.960 0.001 0.000 0.304 32 G C -1.773 173.132 174.900 0.009 0.000 1.314 32 G CA -0.479 44.714 45.100 0.153 0.000 0.975 32 G HN 0.304 nan 8.290 nan 0.000 0.485 33 L N 2.199 123.237 121.223 -0.310 0.000 2.319 33 L HA 0.748 5.089 4.340 0.001 0.000 0.281 33 L C -0.972 175.727 176.870 -0.285 0.000 1.005 33 L CA -0.883 53.636 54.840 -0.535 0.000 0.828 33 L CB 1.707 43.002 42.059 -1.275 0.000 1.227 33 L HN 0.269 nan 8.230 nan 0.000 0.415 34 V N 6.783 126.596 119.914 -0.168 0.000 2.482 34 V HA 0.447 4.567 4.120 0.001 0.000 0.295 34 V C 0.084 176.125 176.094 -0.088 0.000 1.026 34 V CA -0.529 61.705 62.300 -0.109 0.000 0.856 34 V CB 1.636 33.423 31.823 -0.060 0.000 1.001 34 V HN 0.598 nan 8.190 nan 0.000 0.424 35 I N 3.712 124.227 120.570 -0.093 0.000 2.371 35 I HA 0.292 4.463 4.170 0.001 0.000 0.290 35 I C 0.646 176.740 176.117 -0.038 0.000 1.028 35 I CA -0.273 60.987 61.300 -0.065 0.000 1.345 35 I CB 0.923 38.877 38.000 -0.076 0.000 1.407 35 I HN 0.612 nan 8.210 nan 0.000 0.501 36 E N 5.179 125.367 120.200 -0.019 0.000 2.290 36 E HA 0.208 4.558 4.350 0.001 0.000 0.277 36 E C -0.011 176.586 176.600 -0.005 0.000 1.035 36 E CA -0.088 56.305 56.400 -0.011 0.000 0.873 36 E CB 1.034 30.732 29.700 -0.004 0.000 1.029 36 E HN 0.690 nan 8.360 nan 0.000 0.419 37 T N -0.823 113.725 114.554 -0.010 0.000 2.831 37 T HA 0.184 4.534 4.350 0.001 0.000 0.287 37 T C 0.447 175.144 174.700 -0.005 0.000 1.070 37 T CA -0.796 61.300 62.100 -0.006 0.000 1.010 37 T CB 1.337 70.194 68.868 -0.018 0.000 1.264 37 T HN 0.099 nan 8.240 nan 0.000 0.532 38 D N 0.604 121.002 120.400 -0.003 0.000 2.269 38 D HA 0.041 4.681 4.640 0.001 0.000 0.208 38 D C 1.496 177.790 176.300 -0.011 0.000 0.963 38 D CA 1.425 55.422 54.000 -0.004 0.000 0.864 38 D CB -0.010 40.789 40.800 -0.002 0.000 0.936 38 D HN 0.643 nan 8.370 nan 0.000 0.505 39 S N -1.022 114.669 115.700 -0.016 0.000 2.651 39 S HA 0.558 5.028 4.470 0.001 0.000 0.246 39 S C 0.701 175.289 174.600 -0.019 0.000 1.039 39 S CA -0.003 58.187 58.200 -0.018 0.000 1.013 39 S CB 0.829 64.018 63.200 -0.020 0.000 0.861 39 S HN 0.275 nan 8.310 nan 0.000 0.485 40 G N 1.994 110.783 108.800 -0.019 0.000 2.525 40 G HA2 0.043 4.003 3.960 0.001 0.000 0.685 40 G HA3 0.043 4.003 3.960 0.001 0.000 0.685 40 G C -3.416 171.469 174.900 -0.024 0.000 1.290 40 G CA -0.851 44.236 45.100 -0.020 0.000 0.915 40 G HN 0.248 nan 8.290 nan 0.000 0.548 41 P HA 0.404 nan 4.420 nan 0.000 0.268 41 P C -0.044 177.234 177.300 -0.036 0.000 1.204 41 P CA 0.143 63.225 63.100 -0.030 0.000 0.768 41 P CB 1.524 33.208 31.700 -0.028 0.000 0.842 42 V N 2.961 122.848 119.914 -0.046 0.000 2.407 42 V HA 0.301 4.421 4.120 0.001 0.000 0.291 42 V C -0.172 175.880 176.094 -0.071 0.000 1.018 42 V CA -0.782 61.487 62.300 -0.053 0.000 0.842 42 V CB 1.171 32.963 31.823 -0.050 0.000 0.996 42 V HN 0.414 nan 8.190 nan 0.000 0.426 43 E N 6.602 126.762 120.200 -0.065 0.000 2.360 43 E HA 0.327 4.677 4.350 0.001 0.000 0.269 43 E C -0.694 175.849 176.600 -0.094 0.000 1.022 43 E CA -0.255 56.099 56.400 -0.078 0.000 0.887 43 E CB 1.175 30.841 29.700 -0.056 0.000 0.990 43 E HN 0.563 nan 8.360 nan 0.000 0.426 44 I N 3.304 123.793 120.570 -0.135 0.000 2.362 44 I HA 0.132 4.302 4.170 0.001 0.000 0.289 44 I C -0.058 175.985 176.117 -0.124 0.000 0.994 44 I CA -0.847 60.365 61.300 -0.148 0.000 1.158 44 I CB 1.360 39.218 38.000 -0.238 0.000 1.315 44 I HN 0.245 nan 8.210 nan 0.000 0.451 45 V N 6.726 126.596 119.914 -0.073 0.000 2.421 45 V HA 0.081 4.201 4.120 0.001 0.000 0.271 45 V C 1.422 177.505 176.094 -0.018 0.000 1.031 45 V CA 0.269 62.545 62.300 -0.039 0.000 1.032 45 V CB 0.460 32.264 31.823 -0.031 0.000 1.009 45 V HN 0.944 nan 8.190 nan 0.000 0.477 46 T N 1.050 115.626 114.554 0.037 0.000 3.054 46 T HA 0.249 4.599 4.350 0.001 0.000 0.255 46 T C 0.289 175.125 174.700 0.226 0.000 1.035 46 T CA -0.252 61.949 62.100 0.168 0.000 0.941 46 T CB 0.104 69.104 68.868 0.220 0.000 1.026 46 T HN 0.558 nan 8.240 nan 0.000 0.533 47 K N 0.232 120.657 120.400 0.041 0.000 2.565 47 K HA 0.533 4.854 4.320 0.001 0.000 0.251 47 K C -1.829 174.658 176.600 -0.187 0.000 0.956 47 K CA -0.344 55.822 56.287 -0.202 0.000 0.809 47 K CB 2.401 34.763 32.500 -0.229 0.000 1.267 47 K HN 0.043 nan 8.250 nan 0.000 0.438 48 T N 1.106 115.504 114.554 -0.259 0.000 2.700 48 T HA 0.567 4.917 4.350 0.001 0.000 0.307 48 T C -1.476 173.120 174.700 -0.174 0.000 1.580 48 T CA -0.197 61.805 62.100 -0.164 0.000 0.992 48 T CB 1.185 69.995 68.868 -0.097 0.000 1.577 48 T HN 0.748 nan 8.240 nan 0.000 0.496 49 A N 2.802 125.556 122.820 -0.110 0.000 2.462 49 A HA 0.638 4.959 4.320 0.001 0.000 0.243 49 A C -2.415 175.122 177.584 -0.077 0.000 1.076 49 A CA -0.777 51.209 52.037 -0.084 0.000 0.773 49 A CB -0.546 18.422 19.000 -0.053 0.000 1.010 49 A HN 0.593 nan 8.150 nan 0.000 0.493 50 P HA 0.269 nan 4.420 nan 0.000 0.272 50 P C -2.451 174.790 177.300 -0.099 0.000 1.240 50 P CA -1.116 61.944 63.100 -0.068 0.000 0.791 50 P CB -0.297 31.398 31.700 -0.009 0.000 0.978 51 P HA 0.021 nan 4.420 nan 0.000 0.270 51 P C 0.347 177.553 177.300 -0.157 0.000 1.223 51 P CA -0.030 62.985 63.100 -0.141 0.000 0.785 51 P CB 0.465 32.068 31.700 -0.161 0.000 0.923 52 A N 2.489 125.298 122.820 -0.018 0.000 1.940 52 A HA -0.215 4.106 4.320 0.001 0.000 0.219 52 A C 1.864 179.485 177.584 0.062 0.000 1.176 52 A CA 1.859 53.908 52.037 0.021 0.000 0.631 52 A CB -1.744 17.289 19.000 0.054 0.000 0.814 52 A HN 0.691 nan 8.150 nan 0.000 0.446 53 F N -1.831 118.159 119.950 0.066 0.000 2.408 53 F HA 0.073 4.600 4.527 0.000 0.000 0.300 53 F C 1.100 176.972 175.800 0.120 0.000 1.090 53 F CA 0.688 58.761 58.000 0.122 0.000 1.427 53 F CB -0.243 38.894 39.000 0.227 0.000 1.070 53 F HN 0.071 nan 8.300 nan 0.000 0.549 54 L N 0.535 121.500 121.223 -0.428 0.000 2.728 54 L HA 0.476 4.817 4.340 0.001 0.000 0.238 54 L C 2.142 178.935 176.870 -0.129 0.000 1.143 54 L CA 0.170 54.825 54.840 -0.308 0.000 0.937 54 L CB -0.796 40.997 42.059 -0.445 0.000 1.225 54 L HN 0.285 nan 8.230 nan 0.000 0.507 55 A N -0.910 121.870 122.820 -0.068 0.000 1.969 55 A HA -0.194 4.127 4.320 0.001 0.000 0.218 55 A C 1.964 179.544 177.584 -0.007 0.000 1.169 55 A CA 1.657 53.681 52.037 -0.022 0.000 0.635 55 A CB -0.273 18.724 19.000 -0.006 0.000 0.810 55 A HN 0.353 nan 8.150 nan 0.000 0.445 56 D N -1.559 118.833 120.400 -0.013 0.000 2.355 56 D HA 0.014 4.654 4.640 0.001 0.000 0.218 56 D C 1.559 177.832 176.300 -0.046 0.000 1.004 56 D CA 1.307 55.300 54.000 -0.012 0.000 0.880 56 D CB 0.136 40.935 40.800 -0.002 0.000 0.911 56 D HN 0.362 nan 8.370 nan 0.000 0.528 57 T N -0.943 113.542 114.554 -0.114 0.000 3.004 57 T HA 0.169 4.519 4.350 0.001 0.000 0.243 57 T C -0.007 174.509 174.700 -0.307 0.000 1.020 57 T CA 0.295 62.220 62.100 -0.292 0.000 1.145 57 T CB 0.442 69.012 68.868 -0.498 0.000 0.876 57 T HN -0.098 nan 8.240 nan 0.000 0.449 58 F N 1.219 121.188 119.950 0.032 0.000 2.563 58 F HA 0.464 4.991 4.527 0.001 0.000 0.316 58 F C 0.528 176.337 175.800 0.014 0.000 1.076 58 F CA -2.050 55.974 58.000 0.041 0.000 0.921 58 F CB 1.409 40.428 39.000 0.030 0.000 1.209 58 F HN -0.162 nan 8.300 nan 0.000 0.462 59 D N 0.279 120.824 120.400 0.243 0.000 2.194 59 D HA 0.031 4.671 4.640 0.001 0.000 0.204 59 D C 0.157 176.490 176.300 0.054 0.000 0.964 59 D CA 1.415 55.486 54.000 0.119 0.000 0.846 59 D CB 0.275 41.138 40.800 0.106 0.000 0.962 59 D HN 0.408 nan 8.370 nan 0.000 0.490 60 T N 0.255 114.831 114.554 0.036 0.000 2.993 60 T HA 0.476 4.827 4.350 0.001 0.000 0.312 60 T C -0.099 174.396 174.700 -0.341 0.000 1.115 60 T CA -0.780 61.194 62.100 -0.209 0.000 1.027 60 T CB 2.172 70.813 68.868 -0.378 0.000 1.116 60 T HN -0.021 nan 8.240 nan 0.000 0.464 61 I N 0.068 120.410 120.570 -0.380 0.000 2.488 61 I HA 0.801 4.971 4.170 0.001 0.000 0.299 61 I C -1.381 174.460 176.117 -0.461 0.000 0.984 61 I CA -0.914 60.172 61.300 -0.357 0.000 1.250 61 I CB 0.934 38.829 38.000 -0.174 0.000 1.389 61 I HN 0.545 nan 8.210 nan 0.000 0.488 62 Y N 2.378 122.639 120.300 -0.064 0.000 2.492 62 Y HA 0.393 4.943 4.550 0.000 0.000 0.346 62 Y C 0.444 176.452 175.900 0.180 0.000 0.997 62 Y CA -0.803 57.332 58.100 0.059 0.000 1.025 62 Y CB 2.123 40.636 38.460 0.088 0.000 1.263 62 Y HN 0.740 nan 8.280 nan 0.000 0.454 63 S N 0.841 116.792 115.700 0.418 0.000 2.568 63 S HA 0.148 4.618 4.470 0.001 0.000 0.282 63 S C 1.474 176.378 174.600 0.507 0.000 1.338 63 S CA 0.268 58.694 58.200 0.376 0.000 1.045 63 S CB 0.669 64.065 63.200 0.328 0.000 0.873 63 S HN 1.008 nan 8.310 nan 0.000 0.516 64 G N 2.892 111.919 108.800 0.379 0.000 2.479 64 G HA2 -0.229 3.731 3.960 0.001 0.000 0.220 64 G HA3 -0.229 3.731 3.960 0.001 0.000 0.220 64 G C 1.025 176.173 174.900 0.414 0.000 1.115 64 G CA 0.712 46.040 45.100 0.380 0.000 0.757 64 G HN 0.930 nan 8.290 nan 0.000 0.560 65 W N 0.942 122.330 121.300 0.147 0.000 2.325 65 W HA -0.169 4.491 4.660 0.000 0.000 0.299 65 W C 2.356 178.859 176.519 -0.026 0.000 1.215 65 W CA 1.669 59.034 57.345 0.034 0.000 1.244 65 W CB -0.216 29.217 29.460 -0.045 0.000 1.140 65 W HN 0.314 nan 8.180 nan 0.000 0.523 66 H N -1.353 117.834 119.070 0.196 0.000 2.489 66 H HA -0.103 4.454 4.556 0.001 0.000 0.293 66 H C 1.142 176.161 175.328 -0.516 0.000 1.066 66 H CA 1.581 57.497 56.048 -0.221 0.000 1.305 66 H CB -0.534 29.051 29.762 -0.296 0.000 1.386 66 H HN 0.222 nan 8.280 nan 0.000 0.551 67 F N 0.115 120.006 119.950 -0.099 0.000 2.693 67 F HA 0.152 4.679 4.527 0.000 0.000 0.303 67 F C 1.077 176.845 175.800 -0.053 0.000 1.097 67 F CA -0.120 57.738 58.000 -0.237 0.000 1.330 67 F CB 0.396 39.133 39.000 -0.438 0.000 1.067 67 F HN -0.173 nan 8.300 nan 0.000 0.565 68 R N 1.188 121.689 120.500 0.001 0.000 2.532 68 R HA 0.222 4.562 4.340 0.001 0.000 0.272 68 R C -0.305 175.939 176.300 -0.094 0.000 1.032 68 R CA -0.640 55.445 56.100 -0.024 0.000 1.089 68 R CB 0.450 30.695 30.300 -0.091 0.000 1.098 68 R HN 0.104 nan 8.270 nan 0.000 0.526 69 D N -0.778 119.596 120.400 -0.044 0.000 2.360 69 D HA -0.059 4.581 4.640 0.001 0.000 0.242 69 D C 0.544 176.763 176.300 -0.134 0.000 1.184 69 D CA -0.390 53.569 54.000 -0.069 0.000 0.930 69 D CB 0.451 41.238 40.800 -0.023 0.000 1.161 69 D HN 0.473 nan 8.370 nan 0.000 0.447 70 D N -0.700 119.628 120.400 -0.121 0.000 2.144 70 D HA -0.214 4.426 4.640 0.001 0.000 0.199 70 D C 1.897 178.146 176.300 -0.086 0.000 0.984 70 D CA 1.938 55.857 54.000 -0.136 0.000 0.834 70 D CB -0.116 40.629 40.800 -0.091 0.000 0.955 70 D HN 0.351 nan 8.370 nan 0.000 0.465 71 S N -1.571 114.100 115.700 -0.048 0.000 2.402 71 S HA -0.141 4.329 4.470 0.001 0.000 0.229 71 S C 1.954 176.549 174.600 -0.009 0.000 1.021 71 S CA 1.702 59.891 58.200 -0.018 0.000 0.974 71 S CB -0.683 62.513 63.200 -0.006 0.000 0.800 71 S HN 0.231 nan 8.310 nan 0.000 0.484 72 T N 1.941 116.480 114.554 -0.024 0.000 2.851 72 T HA 0.113 4.463 4.350 0.001 0.000 0.262 72 T C 1.998 176.692 174.700 -0.010 0.000 1.043 72 T CA 0.855 62.955 62.100 -0.000 0.000 1.140 72 T CB -0.220 68.653 68.868 0.009 0.000 0.872 72 T HN 0.412 nan 8.240 nan 0.000 0.446 73 R N 1.159 121.571 120.500 -0.147 0.000 2.105 73 R HA -0.108 4.232 4.340 0.001 0.000 0.239 73 R C 2.000 178.410 176.300 0.184 0.000 1.135 73 R CA 1.511 57.471 56.100 -0.234 0.000 0.967 73 R CB -0.351 29.480 30.300 -0.782 0.000 0.861 73 R HN 0.332 nan 8.270 nan 0.000 0.442 74 D N 0.719 121.167 120.400 0.080 0.000 2.178 74 D HA -0.102 4.539 4.640 0.001 0.000 0.201 74 D C 1.849 178.220 176.300 0.118 0.000 0.980 74 D CA 0.830 54.898 54.000 0.113 0.000 0.842 74 D CB -0.108 40.726 40.800 0.056 0.000 0.948 74 D HN 0.185 nan 8.370 nan 0.000 0.472 75 L N 0.265 121.548 121.223 0.100 0.000 2.265 75 L HA -0.110 4.231 4.340 0.001 0.000 0.215 75 L C 2.117 179.039 176.870 0.086 0.000 1.117 75 L CA 0.938 55.822 54.840 0.073 0.000 0.782 75 L CB -0.179 41.912 42.059 0.053 0.000 0.914 75 L HN 0.021 nan 8.230 nan 0.000 0.441 76 E N -0.040 120.258 120.200 0.162 0.000 2.452 76 E HA -0.037 4.313 4.350 0.001 0.000 0.197 76 E C 2.072 178.710 176.600 0.063 0.000 1.022 76 E CA -0.109 56.363 56.400 0.119 0.000 0.890 76 E CB 0.332 30.142 29.700 0.183 0.000 0.918 76 E HN 0.350 nan 8.360 nan 0.000 0.496 77 R N 1.143 121.708 120.500 0.109 0.000 2.235 77 R HA -0.025 4.315 4.340 0.001 0.000 0.213 77 R C 0.101 176.419 176.300 0.029 0.000 1.059 77 R CA 1.199 57.338 56.100 0.064 0.000 0.997 77 R CB 0.005 30.369 30.300 0.107 0.000 0.884 77 R HN 0.253 nan 8.270 nan 0.000 0.462 78 D N -1.498 118.927 120.400 0.041 0.000 2.736 78 D HA 0.038 4.678 4.640 0.001 0.000 0.223 78 D C -0.703 175.626 176.300 0.048 0.000 1.231 78 D CA -0.554 53.470 54.000 0.040 0.000 0.818 78 D CB 1.253 42.086 40.800 0.055 0.000 1.587 78 D HN -0.333 nan 8.370 nan 0.000 0.463 79 D N 0.496 120.920 120.400 0.041 0.000 2.178 79 D HA -0.093 4.547 4.640 0.001 0.000 0.201 79 D C 1.430 177.752 176.300 0.037 0.000 0.980 79 D CA 0.753 54.765 54.000 0.020 0.000 0.842 79 D CB -0.254 40.553 40.800 0.011 0.000 0.948 79 D HN 0.395 nan 8.370 nan 0.000 0.472 80 F N 1.607 121.528 119.950 -0.049 0.000 2.126 80 F HA -0.178 4.349 4.527 0.000 0.000 0.299 80 F C 1.534 177.298 175.800 -0.059 0.000 1.096 80 F CA 1.348 59.317 58.000 -0.052 0.000 1.255 80 F CB 0.261 39.237 39.000 -0.040 0.000 0.997 80 F HN -0.150 nan 8.300 nan 0.000 0.479 81 D N -0.726 119.727 120.400 0.088 0.000 2.354 81 D HA -0.043 4.598 4.640 0.001 0.000 0.209 81 D C 0.200 176.453 176.300 -0.079 0.000 1.015 81 D CA 0.199 54.204 54.000 0.009 0.000 0.867 81 D CB -0.717 40.135 40.800 0.086 0.000 0.933 81 D HN 0.353 nan 8.370 nan 0.000 0.520 82 N N 1.864 120.512 118.700 -0.088 0.000 2.405 82 N HA 0.044 4.785 4.740 0.001 0.000 0.260 82 N C -1.792 173.583 175.510 -0.225 0.000 1.152 82 N CA -1.415 51.565 53.050 -0.117 0.000 0.948 82 N CB 1.673 40.120 38.487 -0.067 0.000 1.111 82 N HN -0.235 nan 8.380 nan 0.000 0.485 83 P HA -0.076 nan 4.420 nan 0.000 0.222 83 P C 0.674 177.708 177.300 -0.442 0.000 1.147 83 P CA 0.554 63.318 63.100 -0.561 0.000 0.790 83 P CB 0.194 31.256 31.700 -1.063 0.000 0.780 84 A N -0.573 122.087 122.820 -0.267 0.000 2.070 84 A HA -0.145 4.175 4.320 0.001 0.000 0.220 84 A C 1.972 179.587 177.584 0.051 0.000 1.159 84 A CA 1.351 53.441 52.037 0.087 0.000 0.656 84 A CB -1.194 17.867 19.000 0.102 0.000 0.800 84 A HN 0.047 nan 8.150 nan 0.000 0.453 85 M N -0.409 119.135 119.600 -0.094 0.000 2.460 85 M HA -0.051 4.430 4.480 0.001 0.000 0.263 85 M C 1.991 178.174 176.300 -0.195 0.000 1.071 85 M CA 0.815 56.047 55.300 -0.112 0.000 1.096 85 M CB -1.139 31.389 32.600 -0.120 0.000 1.408 85 M HN 0.251 nan 8.290 nan 0.000 0.463 86 V N 0.022 119.725 119.914 -0.352 0.000 2.332 86 V HA -0.260 3.861 4.120 0.001 0.000 0.248 86 V C 2.051 177.777 176.094 -0.613 0.000 1.055 86 V CA 1.840 63.792 62.300 -0.580 0.000 1.038 86 V CB -0.873 30.398 31.823 -0.919 0.000 0.651 86 V HN 0.269 nan 8.190 nan 0.000 0.450 87 F N -0.956 118.975 119.950 -0.030 0.000 2.416 87 F HA 0.018 4.545 4.527 0.001 0.000 0.296 87 F C 2.212 178.007 175.800 -0.008 0.000 1.099 87 F CA 0.558 58.554 58.000 -0.007 0.000 1.427 87 F CB -0.720 38.294 39.000 0.023 0.000 1.079 87 F HN -0.089 nan 8.300 nan 0.000 0.536 88 V N 0.359 120.324 119.914 0.086 0.000 2.287 88 V HA -0.336 3.784 4.120 0.001 0.000 0.248 88 V C 2.041 178.131 176.094 -0.006 0.000 1.053 88 V CA 2.420 64.738 62.300 0.030 0.000 1.027 88 V CB -0.543 31.277 31.823 -0.006 0.000 0.646 88 V HN 0.260 nan 8.190 nan 0.000 0.447 89 D N -0.424 119.945 120.400 -0.052 0.000 2.144 89 D HA -0.188 4.453 4.640 0.001 0.000 0.199 89 D C 2.395 178.681 176.300 -0.023 0.000 0.984 89 D CA 1.101 55.069 54.000 -0.053 0.000 0.834 89 D CB -0.162 40.583 40.800 -0.091 0.000 0.955 89 D HN 0.184 nan 8.370 nan 0.000 0.465 90 R N -0.297 120.188 120.500 -0.025 0.000 2.092 90 R HA -0.060 4.281 4.340 0.001 0.000 0.231 90 R C 2.256 178.595 176.300 0.065 0.000 1.119 90 R CA 1.338 57.447 56.100 0.015 0.000 0.970 90 R CB -0.535 29.782 30.300 0.029 0.000 0.864 90 R HN 0.279 nan 8.270 nan 0.000 0.440 91 G N 1.425 110.276 108.800 0.084 0.000 2.442 91 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 91 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 91 G C 1.312 176.302 174.900 0.150 0.000 1.141 91 G CA 0.674 45.846 45.100 0.120 0.000 0.763 91 G HN 0.330 nan 8.290 nan 0.000 0.554 92 L N 0.768 122.044 121.223 0.088 0.000 2.093 92 L HA 0.046 4.387 4.340 0.001 0.000 0.208 92 L C 2.011 178.983 176.870 0.169 0.000 1.085 92 L CA 1.944 56.841 54.840 0.095 0.000 0.755 92 L CB -0.424 41.639 42.059 0.007 0.000 0.904 92 L HN 0.058 nan 8.230 nan 0.000 0.435 93 D N -0.006 120.464 120.400 0.116 0.000 2.117 93 D HA -0.188 4.452 4.640 0.001 0.000 0.197 93 D C 2.102 178.489 176.300 0.146 0.000 0.987 93 D CA 1.413 55.479 54.000 0.109 0.000 0.829 93 D CB -0.038 40.798 40.800 0.060 0.000 0.961 93 D HN 0.407 nan 8.370 nan 0.000 0.460 94 K N -0.060 120.438 120.400 0.163 0.000 2.155 94 K HA -0.091 4.229 4.320 0.001 0.000 0.203 94 K C 2.067 178.833 176.600 0.276 0.000 1.052 94 K CA 0.384 56.782 56.287 0.185 0.000 0.948 94 K CB -0.025 32.562 32.500 0.146 0.000 0.728 94 K HN 0.272 nan 8.250 nan 0.000 0.448 95 W N 2.366 123.736 121.300 0.117 0.000 2.363 95 W HA -0.127 4.534 4.660 0.001 0.000 0.296 95 W C 0.754 177.330 176.519 0.096 0.000 1.212 95 W CA 1.286 58.701 57.345 0.118 0.000 1.260 95 W CB -0.077 29.438 29.460 0.092 0.000 1.131 95 W HN 0.096 nan 8.180 nan 0.000 0.530 96 N N 0.769 119.640 118.700 0.286 0.000 2.412 96 N HA 0.039 4.779 4.740 0.001 0.000 0.184 96 N C 0.303 175.859 175.510 0.076 0.000 1.101 96 N CA 0.706 53.851 53.050 0.159 0.000 0.881 96 N CB -0.017 38.586 38.487 0.194 0.000 0.969 96 N HN -0.061 nan 8.380 nan 0.000 0.459 97 A N 0.589 123.459 122.820 0.084 0.000 2.363 97 A HA 0.580 4.900 4.320 0.001 0.000 0.270 97 A C 0.460 178.067 177.584 0.040 0.000 1.121 97 A CA -0.472 51.603 52.037 0.064 0.000 0.800 97 A CB 0.350 19.398 19.000 0.081 0.000 1.052 97 A HN 0.185 nan 8.150 nan 0.000 0.493 98 A N 3.614 126.450 122.820 0.028 0.000 3.026 98 A HA 0.381 4.701 4.320 0.001 0.000 0.272 98 A C 0.967 178.569 177.584 0.031 0.000 1.782 98 A CA 0.236 52.282 52.037 0.015 0.000 1.451 98 A CB -1.049 17.956 19.000 0.009 0.000 1.081 98 A HN 1.034 nan 8.150 nan 0.000 0.611 99 M N -0.050 119.581 119.600 0.052 0.000 2.428 99 M HA 0.264 4.744 4.480 0.001 0.000 0.239 99 M C 0.817 177.161 176.300 0.072 0.000 1.121 99 M CA 0.222 55.572 55.300 0.082 0.000 1.019 99 M CB -0.121 32.567 32.600 0.146 0.000 1.485 99 M HN 0.363 nan 8.290 nan 0.000 0.484 100 G N 1.398 110.217 108.800 0.032 0.000 2.634 100 G HA2 0.339 4.299 3.960 0.001 0.000 0.255 100 G HA3 0.339 4.299 3.960 0.001 0.000 0.255 100 G C 1.003 175.910 174.900 0.012 0.000 1.205 100 G CA -0.081 45.024 45.100 0.010 0.000 0.884 100 G HN 0.254 nan 8.290 nan 0.000 0.549 101 V N -1.328 118.589 119.914 0.005 0.000 2.407 101 V HA -0.109 4.011 4.120 0.001 0.000 0.248 101 V C 1.410 177.504 176.094 0.001 0.000 1.055 101 V CA 1.698 64.002 62.300 0.006 0.000 1.049 101 V CB -0.477 31.348 31.823 0.003 0.000 0.662 101 V HN 0.505 nan 8.190 nan 0.000 0.455 102 N N 1.140 119.835 118.700 -0.008 0.000 2.295 102 N HA 0.302 5.042 4.740 0.001 0.000 0.221 102 N C 1.365 176.868 175.510 -0.012 0.000 1.129 102 N CA 0.812 53.856 53.050 -0.011 0.000 0.836 102 N CB 0.534 39.011 38.487 -0.017 0.000 1.040 102 N HN 0.831 nan 8.380 nan 0.000 0.494 103 G N 0.689 109.485 108.800 -0.007 0.000 2.143 103 G HA2 -0.297 3.664 3.960 0.001 0.000 0.248 103 G HA3 -0.297 3.664 3.960 0.001 0.000 0.248 103 G C -0.232 174.657 174.900 -0.020 0.000 0.991 103 G CA -0.119 44.977 45.100 -0.007 0.000 0.689 103 G HN 0.383 nan 8.290 nan 0.000 0.522 104 E N 0.808 120.990 120.200 -0.031 0.000 2.392 104 E HA 0.511 4.861 4.350 0.001 0.000 0.264 104 E C 0.772 177.334 176.600 -0.062 0.000 1.024 104 E CA 0.663 57.029 56.400 -0.057 0.000 0.903 104 E CB 0.954 30.611 29.700 -0.070 0.000 0.963 104 E HN 0.628 nan 8.360 nan 0.000 0.432 105 S N 0.812 116.453 115.700 -0.099 0.000 2.638 105 S HA 0.281 4.751 4.470 0.001 0.000 0.302 105 S C 0.780 175.221 174.600 -0.265 0.000 1.096 105 S CA -0.949 57.169 58.200 -0.137 0.000 0.953 105 S CB 1.079 64.212 63.200 -0.112 0.000 1.107 105 S HN 0.653 nan 8.310 nan 0.000 0.503 106 C N 1.091 120.144 119.300 -0.411 0.000 2.398 106 C HA -0.044 4.417 4.460 0.001 0.000 0.276 106 C C 3.165 177.655 174.990 -0.833 0.000 1.222 106 C CA 1.430 59.998 59.018 -0.751 0.000 1.746 106 C CB -2.026 24.896 27.740 -1.363 0.000 2.039 106 C HN 1.007 nan 8.230 nan 0.000 0.470 107 A N 1.342 123.678 122.820 -0.808 0.000 2.019 107 A HA -0.136 4.184 4.320 0.001 0.000 0.219 107 A C 2.273 179.766 177.584 -0.151 0.000 1.164 107 A CA 2.096 53.931 52.037 -0.336 0.000 0.644 107 A CB -0.785 18.184 19.000 -0.052 0.000 0.805 107 A HN 0.761 nan 8.150 nan 0.000 0.449 108 S N -1.285 114.307 115.700 -0.181 0.000 2.419 108 S HA -0.193 4.277 4.470 0.001 0.000 0.235 108 S C 1.714 176.227 174.600 -0.146 0.000 1.019 108 S CA 1.552 59.677 58.200 -0.124 0.000 0.982 108 S CB -0.960 62.172 63.200 -0.113 0.000 0.789 108 S HN 0.586 nan 8.310 nan 0.000 0.490 109 C N 0.040 119.196 119.300 -0.239 0.000 2.563 109 C HA 0.372 4.832 4.460 0.001 0.000 0.346 109 C C 2.140 176.942 174.990 -0.313 0.000 1.334 109 C CA -0.163 58.663 59.018 -0.318 0.000 1.938 109 C CB -0.846 26.602 27.740 -0.487 0.000 2.445 109 C HN 0.644 nan 8.230 nan 0.000 0.541 110 H N 0.354 119.379 119.070 -0.074 0.000 2.586 110 H HA 0.189 4.745 4.556 0.001 0.000 0.273 110 H C 0.925 176.376 175.328 0.205 0.000 0.997 110 H CA 0.449 56.544 56.048 0.078 0.000 1.177 110 H CB 0.187 30.040 29.762 0.151 0.000 1.471 110 H HN 0.533 nan 8.280 nan 0.000 0.538 111 Q N -0.463 119.477 119.800 0.232 0.000 1.520 111 Q HA -0.207 4.133 4.340 0.001 0.000 0.380 111 Q C 0.962 177.259 176.000 0.495 0.000 0.930 111 Q CA 1.325 57.285 55.803 0.261 0.000 0.725 111 Q CB -1.484 27.355 28.738 0.168 0.000 4.230 111 Q HN 0.585 nan 8.270 nan 0.000 0.635 112 G N 0.587 109.582 108.800 0.326 0.000 2.630 112 G HA2 0.285 4.245 3.960 0.001 0.000 0.236 112 G HA3 0.285 4.245 3.960 0.001 0.000 0.236 112 G C -1.652 173.305 174.900 0.095 0.000 1.248 112 G CA -0.118 45.117 45.100 0.226 0.000 0.844 112 G HN 0.508 nan 8.290 nan 0.000 0.588 113 P HA -0.074 nan 4.420 nan 0.000 0.229 113 P C 1.418 178.468 177.300 -0.416 0.000 1.160 113 P CA 0.864 63.369 63.100 -0.991 0.000 0.777 113 P CB 0.217 31.176 31.700 -1.235 0.000 0.814 114 E N 1.342 121.415 120.200 -0.212 0.000 2.396 114 E HA -0.154 4.196 4.350 0.001 0.000 0.200 114 E C 1.520 178.086 176.600 -0.057 0.000 1.023 114 E CA 1.502 57.834 56.400 -0.114 0.000 0.857 114 E CB -1.148 28.512 29.700 -0.067 0.000 0.775 114 E HN 0.357 nan 8.360 nan 0.000 0.525 115 S N 0.642 116.337 115.700 -0.009 0.000 2.440 115 S HA -0.100 4.371 4.470 0.001 0.000 0.238 115 S C 1.712 176.312 174.600 -0.000 0.000 1.010 115 S CA 0.880 59.114 58.200 0.057 0.000 0.972 115 S CB -0.216 63.107 63.200 0.204 0.000 0.774 115 S HN 0.153 nan 8.310 nan 0.000 0.501 116 M N 1.673 121.233 119.600 -0.067 0.000 2.530 116 M HA 0.450 4.930 4.480 0.001 0.000 0.231 116 M C 0.786 177.042 176.300 -0.072 0.000 1.180 116 M CA -0.625 54.624 55.300 -0.085 0.000 0.985 116 M CB -1.275 31.256 32.600 -0.116 0.000 1.623 116 M HN 0.388 nan 8.290 nan 0.000 0.475 117 A N 0.282 123.066 122.820 -0.060 0.000 2.565 117 A HA 0.398 4.718 4.320 0.001 0.000 0.237 117 A C 1.528 179.092 177.584 -0.033 0.000 1.053 117 A CA 1.119 53.128 52.037 -0.047 0.000 0.755 117 A CB -0.367 18.610 19.000 -0.038 0.000 0.980 117 A HN 0.892 nan 8.150 nan 0.000 0.506 118 G N 0.897 109.680 108.800 -0.027 0.000 2.304 118 G HA2 -0.277 3.683 3.960 0.001 0.000 0.252 118 G HA3 -0.277 3.683 3.960 0.001 0.000 0.252 118 G C 0.959 175.854 174.900 -0.009 0.000 1.014 118 G CA 0.913 46.004 45.100 -0.016 0.000 0.619 118 G HN 1.501 nan 8.290 nan 0.000 0.525 119 L N 1.248 122.462 121.223 -0.015 0.000 1.994 119 L HA 0.162 4.502 4.340 0.001 0.000 0.208 119 L C 2.755 179.642 176.870 0.029 0.000 1.071 119 L CA 3.165 58.003 54.840 -0.003 0.000 0.745 119 L CB -0.724 41.318 42.059 -0.029 0.000 0.892 119 L HN 0.426 nan 8.230 nan 0.000 0.431 120 R N 0.234 120.750 120.500 0.025 0.000 2.117 120 R HA -0.142 4.198 4.340 0.001 0.000 0.243 120 R C 2.078 178.403 176.300 0.042 0.000 1.143 120 R CA 1.757 57.882 56.100 0.042 0.000 0.968 120 R CB -0.940 29.379 30.300 0.032 0.000 0.863 120 R HN 0.481 nan 8.270 nan 0.000 0.444 121 A N 0.032 122.868 122.820 0.027 0.000 2.024 121 A HA -0.087 4.233 4.320 0.001 0.000 0.220 121 A C 1.890 179.496 177.584 0.036 0.000 1.164 121 A CA 1.671 53.724 52.037 0.027 0.000 0.643 121 A CB -0.445 18.564 19.000 0.014 0.000 0.806 121 A HN 0.389 nan 8.150 nan 0.000 0.451 122 V N -4.558 115.379 119.914 0.038 0.000 3.376 122 V HA 0.381 4.501 4.120 0.001 0.000 0.313 122 V C 0.298 176.427 176.094 0.059 0.000 1.393 122 V CA -0.400 61.926 62.300 0.042 0.000 1.125 122 V CB -0.407 31.434 31.823 0.030 0.000 1.037 122 V HN 0.291 nan 8.190 nan 0.000 0.440 123 M N 1.980 121.622 119.600 0.069 0.000 2.423 123 M HA 0.626 5.106 4.480 0.001 0.000 0.335 123 M C -2.652 173.690 176.300 0.070 0.000 1.177 123 M CA -2.233 53.115 55.300 0.079 0.000 1.038 123 M CB 1.307 33.967 32.600 0.100 0.000 1.641 123 M HN 0.020 nan 8.290 nan 0.000 0.455 124 P HA 0.351 nan 4.420 nan 0.000 0.272 124 P C -1.004 176.313 177.300 0.028 0.000 1.230 124 P CA -0.278 62.845 63.100 0.038 0.000 0.788 124 P CB 0.523 32.239 31.700 0.026 0.000 0.949 125 R N -0.841 119.654 120.500 -0.008 0.000 2.764 125 R HA 0.582 4.922 4.340 0.001 0.000 0.270 125 R C -1.650 174.596 176.300 -0.090 0.000 1.014 125 R CA -1.072 55.017 56.100 -0.019 0.000 0.904 125 R CB 0.470 30.790 30.300 0.034 0.000 1.236 125 R HN 0.067 nan 8.270 nan 0.000 0.466 126 V N 2.034 121.893 119.914 -0.091 0.000 2.439 126 V HA 0.027 4.147 4.120 0.001 0.000 0.271 126 V C 0.161 176.235 176.094 -0.033 0.000 1.040 126 V CA 0.022 62.258 62.300 -0.106 0.000 1.002 126 V CB 0.644 32.433 31.823 -0.057 0.000 1.000 126 V HN 0.777 nan 8.190 nan 0.000 0.477 127 D N 3.417 123.806 120.400 -0.018 0.000 2.455 127 D HA -0.009 4.632 4.640 0.001 0.000 0.241 127 D C 1.424 177.718 176.300 -0.011 0.000 1.138 127 D CA 0.286 54.313 54.000 0.046 0.000 0.877 127 D CB 0.919 41.781 40.800 0.104 0.000 1.187 127 D HN 0.800 nan 8.370 nan 0.000 0.451 128 E N 2.575 122.710 120.200 -0.107 0.000 2.204 128 E HA -0.238 4.113 4.350 0.001 0.000 0.194 128 E C 0.777 177.270 176.600 -0.178 0.000 0.989 128 E CA 1.096 57.380 56.400 -0.193 0.000 0.824 128 E CB -0.064 29.450 29.700 -0.309 0.000 0.756 128 E HN 0.582 nan 8.360 nan 0.000 0.477 129 H N 0.535 119.639 119.070 0.057 0.000 2.476 129 H HA 0.079 4.635 4.556 0.001 0.000 0.292 129 H C 2.160 177.515 175.328 0.045 0.000 1.019 129 H CA 1.818 57.894 56.048 0.047 0.000 1.330 129 H CB 0.228 30.020 29.762 0.050 0.000 1.451 129 H HN 0.419 nan 8.280 nan 0.000 0.535 130 T N -2.721 111.933 114.554 0.167 0.000 3.037 130 T HA 0.217 4.567 4.350 0.001 0.000 0.251 130 T C 1.813 176.556 174.700 0.072 0.000 1.079 130 T CA 0.703 62.867 62.100 0.106 0.000 1.067 130 T CB 0.001 68.924 68.868 0.092 0.000 0.948 130 T HN 0.458 nan 8.240 nan 0.000 0.496 131 G N 2.045 110.881 108.800 0.060 0.000 2.180 131 G HA2 -0.290 3.670 3.960 0.001 0.000 0.263 131 G HA3 -0.290 3.670 3.960 0.001 0.000 0.263 131 G C -0.037 174.889 174.900 0.044 0.000 0.989 131 G CA 0.461 45.593 45.100 0.052 0.000 0.692 131 G HN 0.664 nan 8.290 nan 0.000 0.526 132 K N -0.377 120.029 120.400 0.010 0.000 2.174 132 K HA 0.516 4.837 4.320 0.001 0.000 0.275 132 K C 0.303 176.801 176.600 -0.171 0.000 1.015 132 K CA -1.057 55.209 56.287 -0.034 0.000 0.933 132 K CB 1.737 34.221 32.500 -0.027 0.000 1.025 132 K HN 0.111 nan 8.250 nan 0.000 0.463 133 L N 3.726 124.740 121.223 -0.348 0.000 2.513 133 L HA 0.052 4.392 4.340 0.001 0.000 0.272 133 L C -0.683 176.019 176.870 -0.280 0.000 1.187 133 L CA 1.116 55.670 54.840 -0.476 0.000 0.895 133 L CB 0.139 41.724 42.059 -0.789 0.000 1.147 133 L HN 0.513 nan 8.230 nan 0.000 0.483 134 M N 7.286 126.716 119.600 -0.283 0.000 2.321 134 M HA 0.417 4.898 4.480 0.001 0.000 0.315 134 M C -0.237 175.921 176.300 -0.237 0.000 1.052 134 M CA -0.508 54.578 55.300 -0.357 0.000 0.936 134 M CB 1.501 33.642 32.600 -0.765 0.000 1.639 134 M HN 0.593 nan 8.290 nan 0.000 0.433 135 I N -0.097 120.377 120.570 -0.159 0.000 2.934 135 I HA 0.403 4.573 4.170 0.001 0.000 0.315 135 I C 1.140 177.220 176.117 -0.061 0.000 0.997 135 I CA -0.762 60.500 61.300 -0.064 0.000 1.184 135 I CB 0.910 38.906 38.000 -0.006 0.000 1.400 135 I HN 0.709 nan 8.210 nan 0.000 0.549 136 M N 1.671 121.295 119.600 0.040 0.000 2.159 136 M HA -0.118 4.362 4.480 0.001 0.000 0.263 136 M C 1.718 178.088 176.300 0.116 0.000 1.063 136 M CA 1.922 57.299 55.300 0.127 0.000 1.110 136 M CB -0.798 31.883 32.600 0.134 0.000 1.374 136 M HN 0.777 nan 8.290 nan 0.000 0.411 137 E N 0.381 120.628 120.200 0.078 0.000 2.130 137 E HA -0.208 4.142 4.350 0.001 0.000 0.196 137 E C 1.683 178.315 176.600 0.054 0.000 0.998 137 E CA 1.692 58.145 56.400 0.089 0.000 0.806 137 E CB -0.362 29.387 29.700 0.082 0.000 0.738 137 E HN 0.571 nan 8.360 nan 0.000 0.459 138 D N -0.557 119.833 120.400 -0.016 0.000 2.117 138 D HA -0.141 4.499 4.640 0.001 0.000 0.198 138 D C 1.815 178.096 176.300 -0.033 0.000 0.982 138 D CA 1.003 54.963 54.000 -0.066 0.000 0.828 138 D CB -0.325 40.374 40.800 -0.168 0.000 0.967 138 D HN 0.353 nan 8.370 nan 0.000 0.464 139 Y N 0.949 121.263 120.300 0.023 0.000 2.181 139 Y HA -0.177 4.373 4.550 0.001 0.000 0.288 139 Y C 2.645 178.548 175.900 0.005 0.000 1.146 139 Y CA 0.268 58.380 58.100 0.020 0.000 1.164 139 Y CB -0.162 38.316 38.460 0.029 0.000 0.982 139 Y HN -0.193 nan 8.280 nan 0.000 0.515 140 V N 0.385 120.404 119.914 0.175 0.000 2.295 140 V HA -0.317 3.803 4.120 0.001 0.000 0.246 140 V C 1.839 177.891 176.094 -0.069 0.000 1.049 140 V CA 2.008 64.349 62.300 0.068 0.000 1.024 140 V CB -0.564 31.335 31.823 0.126 0.000 0.648 140 V HN 0.463 nan 8.190 nan 0.000 0.447 141 N N 0.051 118.725 118.700 -0.043 0.000 2.309 141 N HA -0.048 4.693 4.740 0.001 0.000 0.182 141 N C 1.806 177.264 175.510 -0.086 0.000 1.018 141 N CA 1.340 54.324 53.050 -0.110 0.000 0.876 141 N CB -0.278 38.187 38.487 -0.037 0.000 0.972 141 N HN 0.497 nan 8.380 nan 0.000 0.434 142 A N 0.156 122.965 122.820 -0.017 0.000 1.902 142 A HA -0.143 4.177 4.320 0.001 0.000 0.217 142 A C 2.621 180.189 177.584 -0.027 0.000 1.181 142 A CA 1.223 53.261 52.037 0.003 0.000 0.623 142 A CB -0.907 18.136 19.000 0.071 0.000 0.818 142 A HN 0.416 nan 8.150 nan 0.000 0.443 143 C N -1.412 117.867 119.300 -0.034 0.000 2.476 143 C HA -0.015 4.445 4.460 0.001 0.000 0.278 143 C C 2.731 177.628 174.990 -0.155 0.000 1.274 143 C CA 0.824 59.803 59.018 -0.065 0.000 1.713 143 C CB -1.172 26.556 27.740 -0.020 0.000 2.039 143 C HN 0.457 nan 8.230 nan 0.000 0.484 144 V N 1.845 121.594 119.914 -0.275 0.000 2.278 144 V HA -0.268 3.852 4.120 0.001 0.000 0.251 144 V C 2.671 178.622 176.094 -0.238 0.000 1.062 144 V CA 2.844 64.899 62.300 -0.409 0.000 1.038 144 V CB -1.383 29.966 31.823 -0.789 0.000 0.646 144 V HN 0.831 nan 8.190 nan 0.000 0.447 145 T N -2.011 112.442 114.554 -0.168 0.000 2.866 145 T HA -0.063 4.287 4.350 0.001 0.000 0.250 145 T C 1.679 176.340 174.700 -0.066 0.000 1.033 145 T CA 1.115 63.157 62.100 -0.097 0.000 1.145 145 T CB -0.330 68.499 68.868 -0.066 0.000 0.866 145 T HN 0.556 nan 8.240 nan 0.000 0.434 146 E N 1.104 121.269 120.200 -0.058 0.000 2.152 146 E HA 0.041 4.391 4.350 0.001 0.000 0.192 146 E C 2.325 178.896 176.600 -0.049 0.000 0.983 146 E CA 0.626 57.001 56.400 -0.041 0.000 0.818 146 E CB 0.055 29.739 29.700 -0.026 0.000 0.758 146 E HN 0.493 nan 8.360 nan 0.000 0.467 147 R N -0.823 119.638 120.500 -0.065 0.000 2.419 147 R HA 0.288 4.628 4.340 0.001 0.000 0.235 147 R C 1.516 177.768 176.300 -0.079 0.000 0.899 147 R CA 0.088 56.145 56.100 -0.071 0.000 1.048 147 R CB 0.519 30.772 30.300 -0.079 0.000 1.182 147 R HN 0.078 nan 8.270 nan 0.000 0.544 148 M N -0.682 118.866 119.600 -0.087 0.000 2.306 148 M HA 0.269 4.750 4.480 0.001 0.000 0.292 148 M C 0.567 176.836 176.300 -0.051 0.000 1.018 148 M CA 0.180 55.435 55.300 -0.076 0.000 1.007 148 M CB 1.704 34.245 32.600 -0.099 0.000 1.510 148 M HN 0.272 nan 8.290 nan 0.000 0.537 149 G N 2.296 111.066 108.800 -0.050 0.000 2.198 149 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 149 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 149 G C -0.197 174.692 174.900 -0.018 0.000 1.025 149 G CA 0.166 45.249 45.100 -0.029 0.000 0.769 149 G HN 0.413 nan 8.290 nan 0.000 0.507 150 L N -0.456 120.747 121.223 -0.034 0.000 2.334 150 L HA 0.558 4.898 4.340 0.001 0.000 0.272 150 L C 0.868 177.733 176.870 -0.007 0.000 1.020 150 L CA -1.096 53.741 54.840 -0.004 0.000 0.812 150 L CB 1.434 43.498 42.059 0.008 0.000 1.264 150 L HN 0.344 nan 8.230 nan 0.000 0.439 151 E N 2.440 122.665 120.200 0.042 0.000 2.413 151 E HA 0.006 4.356 4.350 0.001 0.000 0.263 151 E C -0.402 176.237 176.600 0.065 0.000 1.015 151 E CA -0.500 55.933 56.400 0.055 0.000 0.916 151 E CB 0.695 30.445 29.700 0.082 0.000 0.947 151 E HN 0.469 nan 8.360 nan 0.000 0.440 152 K N 3.830 124.256 120.400 0.043 0.000 2.485 152 K HA -0.032 4.288 4.320 0.001 0.000 0.277 152 K C -0.888 175.829 176.600 0.195 0.000 0.990 152 K CA -0.312 55.996 56.287 0.035 0.000 0.994 152 K CB 0.440 32.960 32.500 0.033 0.000 0.906 152 K HN 0.316 nan 8.250 nan 0.000 0.488 153 W N 2.115 123.436 121.300 0.035 0.000 2.216 153 W HA 0.234 4.894 4.660 0.000 0.000 0.326 153 W C 0.907 177.448 176.519 0.036 0.000 1.319 153 W CA -0.618 56.749 57.345 0.036 0.000 1.213 153 W CB 0.169 29.655 29.460 0.042 0.000 1.171 153 W HN 0.866 nan 8.180 nan 0.000 0.557 154 G N 1.693 110.637 108.800 0.240 0.000 2.353 154 G HA2 0.211 4.171 3.960 0.001 0.000 0.239 154 G HA3 0.211 4.171 3.960 0.001 0.000 0.239 154 G C 0.909 175.901 174.900 0.153 0.000 1.295 154 G CA -0.023 45.165 45.100 0.147 0.000 0.884 154 G HN 0.672 nan 8.290 nan 0.000 0.537 155 V N 0.312 120.304 119.914 0.130 0.000 2.913 155 V HA -0.036 4.084 4.120 0.001 0.000 0.260 155 V C 1.888 178.039 176.094 0.096 0.000 1.098 155 V CA 2.048 64.423 62.300 0.124 0.000 1.121 155 V CB -0.819 31.073 31.823 0.114 0.000 0.714 155 V HN 0.847 nan 8.190 nan 0.000 0.487 156 T N -1.601 112.995 114.554 0.070 0.000 3.182 156 T HA 0.317 4.668 4.350 0.001 0.000 0.277 156 T C 0.674 175.355 174.700 -0.033 0.000 1.013 156 T CA 0.347 62.454 62.100 0.011 0.000 0.900 156 T CB -0.454 68.415 68.868 0.002 0.000 1.098 156 T HN 0.806 nan 8.240 nan 0.000 0.543 157 S N 0.899 116.594 115.700 -0.007 0.000 2.576 157 S HA 0.126 4.596 4.470 0.001 0.000 0.272 157 S C 0.697 175.235 174.600 -0.102 0.000 1.352 157 S CA -0.391 57.773 58.200 -0.059 0.000 1.021 157 S CB 0.667 63.828 63.200 -0.064 0.000 0.887 157 S HN 0.145 nan 8.310 nan 0.000 0.542 158 D N 1.483 121.800 120.400 -0.137 0.000 2.149 158 D HA -0.108 4.532 4.640 0.001 0.000 0.198 158 D C 1.619 177.811 176.300 -0.180 0.000 0.990 158 D CA 1.193 55.109 54.000 -0.139 0.000 0.839 158 D CB -0.473 40.259 40.800 -0.113 0.000 0.948 158 D HN 0.570 nan 8.370 nan 0.000 0.460 159 N N 0.209 118.695 118.700 -0.358 0.000 2.104 159 N HA -0.157 4.583 4.740 0.001 0.000 0.190 159 N C 1.720 177.036 175.510 -0.324 0.000 1.024 159 N CA 0.742 53.401 53.050 -0.652 0.000 0.853 159 N CB -0.335 37.158 38.487 -1.657 0.000 1.008 159 N HN 0.169 nan 8.380 nan 0.000 0.424 160 M N 1.380 120.930 119.600 -0.083 0.000 2.099 160 M HA -0.035 4.445 4.480 0.001 0.000 0.262 160 M C 1.551 177.922 176.300 0.119 0.000 1.067 160 M CA 1.571 56.987 55.300 0.193 0.000 1.124 160 M CB -0.101 32.631 32.600 0.219 0.000 1.353 160 M HN -0.039 nan 8.290 nan 0.000 0.410 161 K N -0.222 120.198 120.400 0.033 0.000 2.057 161 K HA -0.145 4.176 4.320 0.001 0.000 0.206 161 K C 1.575 178.206 176.600 0.052 0.000 1.050 161 K CA 1.506 57.805 56.287 0.021 0.000 0.935 161 K CB -0.417 32.048 32.500 -0.058 0.000 0.715 161 K HN 0.373 nan 8.250 nan 0.000 0.439 162 D N 0.849 121.281 120.400 0.053 0.000 2.117 162 D HA -0.156 4.485 4.640 0.001 0.000 0.197 162 D C 1.834 178.211 176.300 0.128 0.000 0.987 162 D CA 1.130 55.194 54.000 0.108 0.000 0.829 162 D CB -0.113 40.749 40.800 0.102 0.000 0.961 162 D HN 0.030 nan 8.370 nan 0.000 0.460 163 M N 0.395 120.094 119.600 0.164 0.000 2.132 163 M HA -0.033 4.448 4.480 0.001 0.000 0.263 163 M C 1.909 178.317 176.300 0.180 0.000 1.065 163 M CA 1.115 56.558 55.300 0.239 0.000 1.122 163 M CB -0.319 32.523 32.600 0.403 0.000 1.365 163 M HN -0.066 nan 8.290 nan 0.000 0.411 164 L N -1.309 120.010 121.223 0.159 0.000 2.083 164 L HA -0.212 4.129 4.340 0.001 0.000 0.209 164 L C 2.282 179.206 176.870 0.090 0.000 1.083 164 L CA 1.254 56.167 54.840 0.123 0.000 0.752 164 L CB -1.137 40.991 42.059 0.115 0.000 0.899 164 L HN 0.305 nan 8.230 nan 0.000 0.433 165 S N 0.375 116.129 115.700 0.089 0.000 2.348 165 S HA -0.197 4.274 4.470 0.001 0.000 0.221 165 S C 1.875 176.499 174.600 0.039 0.000 1.033 165 S CA 1.359 59.603 58.200 0.072 0.000 1.010 165 S CB -0.380 62.880 63.200 0.101 0.000 0.891 165 S HN 0.260 nan 8.310 nan 0.000 0.442 166 L N 1.841 123.084 121.223 0.034 0.000 2.012 166 L HA -0.046 4.295 4.340 0.001 0.000 0.210 166 L C 1.947 178.770 176.870 -0.079 0.000 1.073 166 L CA 1.663 56.482 54.840 -0.035 0.000 0.748 166 L CB -0.564 41.470 42.059 -0.042 0.000 0.891 166 L HN 0.300 nan 8.230 nan 0.000 0.431 167 I N -1.409 119.140 120.570 -0.034 0.000 2.252 167 I HA -0.272 3.899 4.170 0.001 0.000 0.245 167 I C 2.653 178.752 176.117 -0.030 0.000 1.102 167 I CA 1.410 62.681 61.300 -0.050 0.000 1.385 167 I CB -0.459 37.553 38.000 0.020 0.000 1.064 167 I HN 0.338 nan 8.210 nan 0.000 0.414 168 S N 0.949 116.652 115.700 0.005 0.000 2.382 168 S HA -0.179 4.291 4.470 0.001 0.000 0.228 168 S C 2.016 176.610 174.600 -0.011 0.000 1.027 168 S CA 1.124 59.333 58.200 0.014 0.000 0.991 168 S CB -0.310 62.914 63.200 0.040 0.000 0.823 168 S HN 0.312 nan 8.310 nan 0.000 0.469 169 L N 1.935 123.142 121.223 -0.027 0.000 2.191 169 L HA 0.000 4.340 4.340 0.001 0.000 0.212 169 L C 2.038 178.873 176.870 -0.057 0.000 1.103 169 L CA 1.641 56.456 54.840 -0.042 0.000 0.769 169 L CB -0.689 41.338 42.059 -0.052 0.000 0.908 169 L HN 0.303 nan 8.230 nan 0.000 0.438 170 Q N -1.460 118.296 119.800 -0.072 0.000 2.515 170 Q HA 0.071 4.412 4.340 0.001 0.000 0.212 170 Q C 1.556 177.524 176.000 -0.053 0.000 0.970 170 Q CA 0.682 56.437 55.803 -0.080 0.000 0.941 170 Q CB -0.042 28.627 28.738 -0.115 0.000 0.998 170 Q HN 0.458 nan 8.270 nan 0.000 0.518 171 S N -0.105 115.573 115.700 -0.037 0.000 2.701 171 S HA 0.141 4.611 4.470 0.001 0.000 0.242 171 S C 0.504 175.090 174.600 -0.023 0.000 1.025 171 S CA -0.517 57.668 58.200 -0.024 0.000 1.016 171 S CB 0.796 63.990 63.200 -0.010 0.000 0.977 171 S HN 0.258 nan 8.310 nan 0.000 0.546 172 R N 1.305 121.787 120.500 -0.030 0.000 2.538 172 R HA 0.297 4.637 4.340 0.001 0.000 0.282 172 R C 1.331 177.609 176.300 -0.038 0.000 1.009 172 R CA 1.525 57.605 56.100 -0.034 0.000 1.063 172 R CB -0.180 30.095 30.300 -0.041 0.000 0.945 172 R HN 0.309 nan 8.270 nan 0.000 0.414 173 G N 3.353 112.128 108.800 -0.041 0.000 2.253 173 G HA2 -0.316 3.645 3.960 0.001 0.000 0.251 173 G HA3 -0.316 3.645 3.960 0.001 0.000 0.251 173 G C 0.212 175.093 174.900 -0.032 0.000 0.998 173 G CA 0.312 45.386 45.100 -0.043 0.000 0.621 173 G HN 0.544 nan 8.290 nan 0.000 0.524 174 M N 1.456 121.042 119.600 -0.024 0.000 2.242 174 M HA 0.551 5.032 4.480 0.001 0.000 0.344 174 M C 0.955 177.249 176.300 -0.011 0.000 1.140 174 M CA 0.244 55.534 55.300 -0.016 0.000 1.160 174 M CB 1.167 33.759 32.600 -0.012 0.000 1.491 174 M HN 0.472 nan 8.290 nan 0.000 0.459 175 A N 2.894 125.709 122.820 -0.008 0.000 2.454 175 A HA 0.358 4.679 4.320 0.001 0.000 0.260 175 A C 0.010 177.598 177.584 0.007 0.000 1.106 175 A CA -0.598 51.437 52.037 -0.003 0.000 0.780 175 A CB -0.080 18.917 19.000 -0.005 0.000 1.044 175 A HN 0.665 nan 8.150 nan 0.000 0.498 176 V N 3.172 123.095 119.914 0.015 0.000 2.584 176 V HA -0.011 4.109 4.120 0.001 0.000 0.303 176 V C 0.596 176.708 176.094 0.030 0.000 1.035 176 V CA 1.067 63.384 62.300 0.029 0.000 1.172 176 V CB 0.014 31.861 31.823 0.040 0.000 0.896 176 V HN 0.941 nan 8.190 nan 0.000 0.486 177 N N 3.858 122.578 118.700 0.034 0.000 2.732 177 N HA 0.180 4.920 4.740 0.001 0.000 0.235 177 N C -0.958 174.573 175.510 0.036 0.000 1.466 177 N CA -0.320 52.749 53.050 0.031 0.000 0.751 177 N CB 1.479 39.977 38.487 0.017 0.000 1.317 177 N HN 0.535 nan 8.380 nan 0.000 0.525 178 V N 0.702 120.648 119.914 0.053 0.000 2.465 178 V HA 0.525 4.645 4.120 0.001 0.000 0.279 178 V C 0.323 176.436 176.094 0.032 0.000 1.045 178 V CA -0.655 61.678 62.300 0.055 0.000 0.938 178 V CB 0.980 32.853 31.823 0.084 0.000 0.986 178 V HN 0.407 nan 8.190 nan 0.000 0.467 179 K N 5.039 125.444 120.400 0.009 0.000 2.368 179 K HA 0.351 4.671 4.320 0.001 0.000 0.282 179 K C 0.677 177.231 176.600 -0.077 0.000 1.035 179 K CA 0.139 56.406 56.287 -0.033 0.000 0.973 179 K CB 0.761 33.247 32.500 -0.022 0.000 0.957 179 K HN 0.920 nan 8.250 nan 0.000 0.474 180 I N -0.189 120.255 120.570 -0.210 0.000 4.154 180 I HA 0.197 4.367 4.170 0.001 0.000 0.334 180 I C -0.240 175.623 176.117 -0.424 0.000 1.371 180 I CA -0.652 60.368 61.300 -0.468 0.000 1.110 180 I CB 0.210 37.564 38.000 -1.077 0.000 1.085 180 I HN 0.461 nan 8.210 nan 0.000 0.398 181 D N 1.218 121.474 120.400 -0.240 0.000 2.588 181 D HA 0.623 5.263 4.640 0.001 0.000 0.268 181 D C 0.870 177.128 176.300 -0.068 0.000 1.176 181 D CA 0.308 54.209 54.000 -0.165 0.000 1.080 181 D CB 0.517 41.231 40.800 -0.143 0.000 1.186 181 D HN 0.190 nan 8.370 nan 0.000 0.619 182 G N -0.255 108.520 108.800 -0.042 0.000 2.566 182 G HA2 -0.239 3.722 3.960 0.001 0.000 0.280 182 G HA3 -0.239 3.722 3.960 0.001 0.000 0.280 182 G C -1.626 173.290 174.900 0.027 0.000 1.225 182 G CA 0.283 45.379 45.100 -0.007 0.000 0.966 182 G HN 0.586 nan 8.290 nan 0.000 0.560 183 P HA 0.132 nan 4.420 nan 0.000 0.222 183 P C 1.961 179.386 177.300 0.208 0.000 1.147 183 P CA 2.516 65.682 63.100 0.110 0.000 0.790 183 P CB -0.257 31.504 31.700 0.101 0.000 0.780 184 A N 0.060 122.972 122.820 0.152 0.000 2.067 184 A HA 0.009 4.329 4.320 0.001 0.000 0.219 184 A C 2.263 180.008 177.584 0.269 0.000 1.158 184 A CA 1.511 53.676 52.037 0.213 0.000 0.661 184 A CB -1.340 17.709 19.000 0.082 0.000 0.801 184 A HN 0.196 nan 8.150 nan 0.000 0.452 185 A N 0.705 123.610 122.820 0.142 0.000 1.908 185 A HA -0.062 4.259 4.320 0.001 0.000 0.218 185 A C 0.231 177.940 177.584 0.210 0.000 1.181 185 A CA 1.903 54.014 52.037 0.124 0.000 0.627 185 A CB -1.548 17.467 19.000 0.025 0.000 0.818 185 A HN 0.476 nan 8.150 nan 0.000 0.445 186 P HA -0.096 nan 4.420 nan 0.000 0.217 186 P C 0.910 178.226 177.300 0.026 0.000 1.151 186 P CA 0.994 64.098 63.100 0.008 0.000 0.828 186 P CB -0.216 31.385 31.700 -0.166 0.000 0.788 187 Y N -2.240 118.137 120.300 0.127 0.000 2.128 187 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 187 Y C 2.606 178.639 175.900 0.221 0.000 1.154 187 Y CA 1.113 59.299 58.100 0.144 0.000 1.149 187 Y CB -1.219 37.314 38.460 0.122 0.000 0.976 187 Y HN -0.000 nan 8.280 nan 0.000 0.505 188 W N 1.479 122.910 121.300 0.219 0.000 2.358 188 W HA -0.161 4.499 4.660 0.000 0.000 0.303 188 W C 2.103 178.667 176.519 0.075 0.000 1.208 188 W CA 1.709 59.150 57.345 0.161 0.000 1.274 188 W CB -0.065 29.454 29.460 0.098 0.000 1.138 188 W HN -0.075 nan 8.180 nan 0.000 0.515 189 E N -0.673 119.700 120.200 0.288 0.000 2.110 189 E HA -0.289 4.062 4.350 0.001 0.000 0.193 189 E C 1.787 178.344 176.600 -0.072 0.000 0.988 189 E CA 1.819 58.246 56.400 0.045 0.000 0.804 189 E CB -0.859 28.927 29.700 0.144 0.000 0.745 189 E HN 0.476 nan 8.360 nan 0.000 0.458 190 H N -0.200 118.831 119.070 -0.066 0.000 2.389 190 H HA -0.036 4.520 4.556 0.001 0.000 0.299 190 H C 2.009 177.259 175.328 -0.131 0.000 1.081 190 H CA 1.850 57.854 56.048 -0.073 0.000 1.345 190 H CB -0.325 29.425 29.762 -0.021 0.000 1.393 190 H HN 0.207 nan 8.280 nan 0.000 0.520 191 G N 0.087 108.827 108.800 -0.100 0.000 2.408 191 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 191 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 191 G C 1.670 176.219 174.900 -0.584 0.000 1.150 191 G CA 0.639 45.612 45.100 -0.211 0.000 0.776 191 G HN 0.395 nan 8.290 nan 0.000 0.542 192 K N 0.500 120.262 120.400 -1.063 0.000 2.032 192 K HA -0.144 4.176 4.320 0.001 0.000 0.209 192 K C 2.287 178.594 176.600 -0.488 0.000 1.048 192 K CA 1.636 57.066 56.287 -1.428 0.000 0.927 192 K CB -0.253 31.468 32.500 -1.299 0.000 0.712 192 K HN 0.413 nan 8.250 nan 0.000 0.441 193 E N 0.573 120.564 120.200 -0.348 0.000 2.085 193 E HA -0.209 4.141 4.350 0.001 0.000 0.194 193 E C 2.058 178.574 176.600 -0.140 0.000 0.994 193 E CA 1.501 57.784 56.400 -0.195 0.000 0.801 193 E CB -0.107 29.462 29.700 -0.218 0.000 0.743 193 E HN 0.387 nan 8.360 nan 0.000 0.453 194 I N 0.087 120.555 120.570 -0.169 0.000 2.163 194 I HA -0.295 3.875 4.170 0.001 0.000 0.243 194 I C 2.358 178.457 176.117 -0.029 0.000 1.085 194 I CA 1.212 62.491 61.300 -0.035 0.000 1.347 194 I CB -0.427 37.518 38.000 -0.092 0.000 1.044 194 I HN 0.218 nan 8.210 nan 0.000 0.408 195 Y N 0.488 120.648 120.300 -0.233 0.000 2.207 195 Y HA -0.293 4.257 4.550 0.000 0.000 0.287 195 Y C 1.835 177.486 175.900 -0.416 0.000 1.156 195 Y CA 1.807 59.725 58.100 -0.304 0.000 1.182 195 Y CB -0.184 38.065 38.460 -0.351 0.000 0.979 195 Y HN 0.142 nan 8.280 nan 0.000 0.521 196 Y N -1.230 119.033 120.300 -0.062 0.000 2.458 196 Y HA 0.178 4.728 4.550 0.001 0.000 0.256 196 Y C 0.731 176.514 175.900 -0.196 0.000 1.159 196 Y CA -0.107 57.935 58.100 -0.097 0.000 1.261 196 Y CB 0.082 38.507 38.460 -0.059 0.000 1.119 196 Y HN -0.261 nan 8.280 nan 0.000 0.524 197 T N 2.183 116.613 114.554 -0.208 0.000 2.832 197 T HA 0.236 4.586 4.350 0.001 0.000 0.296 197 T C 0.269 174.605 174.700 -0.606 0.000 0.968 197 T CA -0.508 61.317 62.100 -0.459 0.000 1.107 197 T CB 0.382 68.827 68.868 -0.705 0.000 0.916 197 T HN 0.123 nan 8.240 nan 0.000 0.517 198 R N 3.215 123.461 120.500 -0.424 0.000 2.287 198 R HA 0.258 4.598 4.340 0.001 0.000 0.327 198 R C -0.604 175.547 176.300 -0.249 0.000 1.109 198 R CA -0.300 55.642 56.100 -0.263 0.000 1.013 198 R CB 0.269 30.487 30.300 -0.136 0.000 1.126 198 R HN 0.637 nan 8.270 nan 0.000 0.503 199 Y N 1.038 121.326 120.300 -0.020 0.000 2.300 199 Y HA 0.357 4.907 4.550 0.001 0.000 0.328 199 Y C 1.564 177.453 175.900 -0.018 0.000 1.270 199 Y CA 0.707 58.802 58.100 -0.008 0.000 1.352 199 Y CB 1.101 39.573 38.460 0.020 0.000 1.286 199 Y HN 0.793 nan 8.280 nan 0.000 0.536 200 G N 1.019 109.926 108.800 0.178 0.000 2.828 200 G HA2 -0.305 3.655 3.960 0.001 0.000 0.463 200 G HA3 -0.305 3.655 3.960 0.001 0.000 0.463 200 G C 0.325 175.250 174.900 0.040 0.000 1.394 200 G CA 0.182 45.331 45.100 0.082 0.000 0.862 200 G HN 0.737 nan 8.290 nan 0.000 0.540 201 Q N -0.886 118.926 119.800 0.021 0.000 2.224 201 Q HA 0.079 4.419 4.340 0.001 0.000 0.203 201 Q C 2.569 178.573 176.000 0.006 0.000 0.970 201 Q CA 1.597 57.405 55.803 0.008 0.000 0.865 201 Q CB -0.179 28.560 28.738 0.002 0.000 0.922 201 Q HN 0.615 nan 8.270 nan 0.000 0.445 202 L N 0.472 121.701 121.223 0.010 0.000 2.478 202 L HA 0.002 4.343 4.340 0.001 0.000 0.223 202 L C -0.050 176.819 176.870 -0.002 0.000 1.140 202 L CA 0.403 55.245 54.840 0.003 0.000 0.842 202 L CB -0.161 41.900 42.059 0.002 0.000 0.953 202 L HN 0.265 nan 8.230 nan 0.000 0.452 203 E N 0.690 120.892 120.200 0.004 0.000 2.252 203 E HA -0.212 4.139 4.350 0.001 0.000 0.199 203 E C -0.378 176.206 176.600 -0.027 0.000 1.352 203 E CA 0.350 56.742 56.400 -0.013 0.000 0.682 203 E CB -1.153 28.535 29.700 -0.020 0.000 1.142 203 E HN 0.431 nan 8.360 nan 0.000 0.367 204 M N 0.786 120.376 119.600 -0.017 0.000 2.393 204 M HA 0.300 4.781 4.480 0.001 0.000 0.299 204 M C -0.027 176.244 176.300 -0.048 0.000 1.103 204 M CA -0.593 54.684 55.300 -0.039 0.000 0.910 204 M CB 2.212 34.792 32.600 -0.034 0.000 1.659 204 M HN 0.178 nan 8.290 nan 0.000 0.445 205 S N 0.253 115.886 115.700 -0.111 0.000 2.681 205 S HA 0.367 4.837 4.470 0.001 0.000 0.299 205 S C 0.908 175.347 174.600 -0.268 0.000 1.113 205 S CA -0.912 57.180 58.200 -0.181 0.000 1.013 205 S CB 1.341 64.409 63.200 -0.219 0.000 1.076 205 S HN 0.912 nan 8.310 nan 0.000 0.534 206 C N 1.178 120.212 119.300 -0.442 0.000 2.375 206 C HA -0.145 4.315 4.460 0.001 0.000 0.274 206 C C 3.166 177.825 174.990 -0.551 0.000 1.190 206 C CA 1.503 60.136 59.018 -0.643 0.000 1.775 206 C CB -2.136 24.715 27.740 -1.482 0.000 2.067 206 C HN 1.011 nan 8.230 nan 0.000 0.463 207 A N 1.071 123.515 122.820 -0.626 0.000 1.933 207 A HA -0.171 4.150 4.320 0.001 0.000 0.218 207 A C 1.950 179.492 177.584 -0.070 0.000 1.175 207 A CA 1.835 53.750 52.037 -0.203 0.000 0.628 207 A CB -0.602 18.256 19.000 -0.237 0.000 0.814 207 A HN 0.682 nan 8.150 nan 0.000 0.444 208 N N -0.027 118.605 118.700 -0.113 0.000 2.094 208 N HA -0.167 4.573 4.740 0.001 0.000 0.191 208 N C 1.729 177.185 175.510 -0.089 0.000 1.023 208 N CA 1.872 54.880 53.050 -0.069 0.000 0.857 208 N CB -0.622 37.818 38.487 -0.078 0.000 1.013 208 N HN 0.569 nan 8.380 nan 0.000 0.426 209 C N -0.446 118.741 119.300 -0.189 0.000 2.564 209 C HA 0.075 4.535 4.460 0.001 0.000 0.281 209 C C 2.349 177.186 174.990 -0.256 0.000 1.314 209 C CA 0.042 58.890 59.018 -0.284 0.000 1.706 209 C CB -0.973 26.473 27.740 -0.490 0.000 2.109 209 C HN 0.508 nan 8.230 nan 0.000 0.502 210 H N 0.025 119.095 119.070 0.000 0.000 2.544 210 H HA 0.049 4.606 4.556 0.000 0.000 0.269 210 H C 2.009 177.462 175.328 0.209 0.000 0.970 210 H CA 1.058 57.142 56.048 0.060 0.000 1.219 210 H CB 0.045 29.862 29.762 0.093 0.000 1.421 210 H HN 0.653 nan 8.280 nan 0.000 0.555 211 E N 0.336 120.729 120.200 0.320 0.000 2.134 211 E HA -0.060 4.290 4.350 0.001 0.000 0.194 211 E C 1.005 177.765 176.600 0.267 0.000 0.937 211 E CA 0.083 56.718 56.400 0.392 0.000 0.874 211 E CB 0.559 30.424 29.700 0.274 0.000 0.853 211 E HN 0.098 nan 8.360 nan 0.000 0.471 212 D N 0.531 121.020 120.400 0.148 0.000 2.224 212 D HA -0.045 4.595 4.640 0.001 0.000 0.205 212 D C 0.766 177.126 176.300 0.100 0.000 0.965 212 D CA 0.782 54.847 54.000 0.108 0.000 0.852 212 D CB 0.054 40.890 40.800 0.061 0.000 0.947 212 D HN 0.114 nan 8.370 nan 0.000 0.494 213 N N -0.116 118.633 118.700 0.083 0.000 2.241 213 N HA 0.184 4.924 4.740 0.001 0.000 0.238 213 N C -0.376 175.172 175.510 0.062 0.000 1.244 213 N CA -0.104 52.980 53.050 0.058 0.000 0.880 213 N CB 1.352 39.845 38.487 0.010 0.000 1.179 213 N HN -0.051 nan 8.380 nan 0.000 0.513 214 A N 0.075 122.949 122.820 0.091 0.000 2.546 214 A HA 0.438 4.758 4.320 0.001 0.000 0.243 214 A C 1.439 179.093 177.584 0.117 0.000 1.063 214 A CA 1.214 53.268 52.037 0.029 0.000 0.757 214 A CB -0.208 18.818 19.000 0.043 0.000 0.991 214 A HN 0.461 nan 8.150 nan 0.000 0.503 215 G N 2.337 111.230 108.800 0.156 0.000 2.232 215 G HA2 -0.218 3.743 3.960 0.001 0.000 0.226 215 G HA3 -0.218 3.743 3.960 0.001 0.000 0.226 215 G C 0.272 175.381 174.900 0.349 0.000 0.996 215 G CA 0.198 45.504 45.100 0.343 0.000 0.626 215 G HN 0.805 nan 8.290 nan 0.000 0.509 216 N N 0.447 119.275 118.700 0.213 0.000 2.434 216 N HA 0.662 5.402 4.740 0.001 0.000 0.266 216 N C 0.382 175.987 175.510 0.159 0.000 1.223 216 N CA -0.136 53.002 53.050 0.146 0.000 0.972 216 N CB 0.353 38.887 38.487 0.079 0.000 1.207 216 N HN 0.073 nan 8.380 nan 0.000 0.525 217 M N 1.368 121.011 119.600 0.071 0.000 2.129 217 M HA 0.375 4.856 4.480 0.001 0.000 0.348 217 M C -0.250 176.062 176.300 0.021 0.000 1.116 217 M CA -0.460 54.864 55.300 0.041 0.000 1.022 217 M CB 0.270 32.865 32.600 -0.009 0.000 1.599 217 M HN 0.417 nan 8.290 nan 0.000 0.449 218 I N 4.261 124.840 120.570 0.014 0.000 2.330 218 I HA 0.285 4.456 4.170 0.001 0.000 0.286 218 I C 0.859 176.971 176.117 -0.010 0.000 1.025 218 I CA 0.100 61.397 61.300 -0.006 0.000 1.197 218 I CB 0.176 38.161 38.000 -0.025 0.000 1.358 218 I HN 0.810 nan 8.210 nan 0.000 0.467 219 R N 4.950 125.444 120.500 -0.009 0.000 3.707 219 R HA -0.351 3.989 4.340 0.001 0.000 0.504 219 R C 1.091 177.387 176.300 -0.008 0.000 0.241 219 R CA 2.411 58.506 56.100 -0.008 0.000 1.576 219 R CB -1.450 28.845 30.300 -0.008 0.000 0.924 219 R HN 0.763 nan 8.270 nan 0.000 0.597 220 A N 0.420 123.235 122.820 -0.009 0.000 2.238 220 A HA 0.131 4.452 4.320 0.001 0.000 0.208 220 A C -0.360 177.217 177.584 -0.011 0.000 1.177 220 A CA 0.917 52.951 52.037 -0.005 0.000 0.804 220 A CB -0.200 18.806 19.000 0.009 0.000 0.823 220 A HN 0.427 nan 8.150 nan 0.000 0.482 221 D N -0.073 120.314 120.400 -0.021 0.000 2.198 221 D HA 0.161 4.802 4.640 0.001 0.000 0.245 221 D C -0.701 175.644 176.300 0.076 0.000 1.079 221 D CA 0.004 53.997 54.000 -0.012 0.000 0.854 221 D CB 0.547 41.312 40.800 -0.058 0.000 1.148 221 D HN 0.493 nan 8.370 nan 0.000 0.456 222 H N 2.840 121.909 119.070 -0.002 0.000 2.782 222 H HA 0.240 4.796 4.556 0.000 0.000 0.285 222 H C 0.023 175.354 175.328 0.006 0.000 1.093 222 H CA -0.775 55.298 56.048 0.042 0.000 1.410 222 H CB 0.579 30.403 29.762 0.104 0.000 1.439 222 H HN 0.230 nan 8.280 nan 0.000 0.469 223 L N 5.032 126.298 121.223 0.072 0.000 2.410 223 L HA 0.006 4.346 4.340 0.001 0.000 0.273 223 L C 0.837 177.376 176.870 -0.551 0.000 1.144 223 L CA -0.035 54.735 54.840 -0.116 0.000 0.863 223 L CB 0.861 42.885 42.059 -0.058 0.000 1.140 223 L HN 0.675 nan 8.230 nan 0.000 0.463 224 S N 2.145 117.464 115.700 -0.635 0.000 2.690 224 S HA 0.224 4.694 4.470 0.001 0.000 0.285 224 S C 0.434 174.701 174.600 -0.555 0.000 1.135 224 S CA -0.690 56.726 58.200 -1.305 0.000 1.020 224 S CB 0.977 63.722 63.200 -0.758 0.000 1.159 224 S HN 0.653 nan 8.310 nan 0.000 0.534 225 Q N -0.108 119.429 119.800 -0.439 0.000 2.415 225 Q HA 0.260 4.601 4.340 0.001 0.000 0.206 225 Q C 0.883 176.797 176.000 -0.144 0.000 0.946 225 Q CA 0.273 55.992 55.803 -0.139 0.000 0.951 225 Q CB -0.257 28.363 28.738 -0.197 0.000 1.026 225 Q HN 1.114 nan 8.270 nan 0.000 0.510 226 G N 1.783 110.325 108.800 -0.431 0.000 2.338 226 G HA2 -0.252 3.709 3.960 0.001 0.000 0.296 226 G HA3 -0.252 3.709 3.960 0.001 0.000 0.296 226 G C -0.182 174.632 174.900 -0.145 0.000 1.040 226 G CA -0.007 44.711 45.100 -0.638 0.000 1.004 226 G HN 0.203 nan 8.290 nan 0.000 0.509 227 Q N -0.824 118.962 119.800 -0.023 0.000 2.312 227 Q HA 0.524 4.865 4.340 0.001 0.000 0.236 227 Q C 1.692 177.793 176.000 0.168 0.000 0.965 227 Q CA -0.007 55.839 55.803 0.072 0.000 0.894 227 Q CB 1.148 29.938 28.738 0.087 0.000 1.225 227 Q HN 0.914 nan 8.270 nan 0.000 0.478 228 I N -1.663 119.004 120.570 0.161 0.000 4.009 228 I HA 0.130 4.300 4.170 0.001 0.000 0.331 228 I C 0.883 177.153 176.117 0.255 0.000 1.462 228 I CA -0.189 61.252 61.300 0.234 0.000 1.117 228 I CB -0.127 37.837 38.000 -0.060 0.000 1.091 228 I HN 0.511 nan 8.210 nan 0.000 0.410 229 N N 1.523 120.331 118.700 0.181 0.000 2.443 229 N HA -0.089 4.651 4.740 0.001 0.000 0.184 229 N C 1.675 177.263 175.510 0.130 0.000 1.037 229 N CA 1.228 54.357 53.050 0.131 0.000 0.896 229 N CB -0.248 38.293 38.487 0.089 0.000 0.959 229 N HN 0.410 nan 8.380 nan 0.000 0.442 230 G N -1.509 107.390 108.800 0.165 0.000 3.088 230 G HA2 0.150 4.110 3.960 0.001 0.000 0.217 230 G HA3 0.150 4.110 3.960 0.001 0.000 0.217 230 G C -0.223 174.680 174.900 0.006 0.000 1.159 230 G CA -0.491 44.648 45.100 0.064 0.000 0.760 230 G HN 0.142 nan 8.290 nan 0.000 0.550 231 F N 1.229 121.187 119.950 0.013 0.000 2.382 231 F HA 0.393 4.920 4.527 0.000 0.000 0.331 231 F C -1.731 174.072 175.800 0.005 0.000 1.121 231 F CA -2.384 55.615 58.000 -0.002 0.000 1.183 231 F CB 1.142 40.116 39.000 -0.042 0.000 1.207 231 F HN -0.141 nan 8.300 nan 0.000 0.555 232 P HA 0.160 nan 4.420 nan 0.000 0.272 232 P C -0.920 176.328 177.300 -0.086 0.000 1.223 232 P CA -0.190 62.980 63.100 0.117 0.000 0.784 232 P CB 0.620 32.378 31.700 0.095 0.000 0.923 233 T N 1.827 116.239 114.554 -0.237 0.000 2.861 233 T HA 0.277 4.627 4.350 0.001 0.000 0.287 233 T C -1.199 173.428 174.700 -0.122 0.000 1.003 233 T CA -0.225 61.674 62.100 -0.334 0.000 0.977 233 T CB 0.480 68.822 68.868 -0.878 0.000 0.996 233 T HN 0.195 nan 8.240 nan 0.000 0.448 234 Y N 3.738 123.959 120.300 -0.131 0.000 2.404 234 Y HA 0.409 4.959 4.550 0.000 0.000 0.344 234 Y C 0.449 176.308 175.900 -0.068 0.000 0.995 234 Y CA -0.672 57.382 58.100 -0.078 0.000 1.201 234 Y CB 0.401 38.860 38.460 -0.002 0.000 1.151 234 Y HN 0.427 nan 8.280 nan 0.000 0.517 235 R N 7.246 127.517 120.500 -0.382 0.000 2.221 235 R HA 0.193 4.533 4.340 0.001 0.000 0.327 235 R C 0.836 176.919 176.300 -0.363 0.000 1.033 235 R CA -0.361 55.595 56.100 -0.240 0.000 0.887 235 R CB 1.018 31.230 30.300 -0.147 0.000 1.057 235 R HN 0.933 nan 8.270 nan 0.000 0.455 236 L N 3.158 124.302 121.223 -0.131 0.000 2.079 236 L HA -0.258 4.083 4.340 0.001 0.000 0.210 236 L C 2.617 179.378 176.870 -0.181 0.000 1.081 236 L CA 1.548 56.336 54.840 -0.087 0.000 0.752 236 L CB -0.374 41.669 42.059 -0.025 0.000 0.896 236 L HN 0.636 nan 8.230 nan 0.000 0.433 237 K N 0.127 120.388 120.400 -0.231 0.000 2.044 237 K HA -0.237 4.083 4.320 0.001 0.000 0.210 237 K C 1.229 177.751 176.600 -0.129 0.000 1.049 237 K CA 2.117 58.295 56.287 -0.181 0.000 0.927 237 K CB -0.036 32.428 32.500 -0.060 0.000 0.713 237 K HN 0.304 nan 8.250 nan 0.000 0.443 238 D N -0.195 120.101 120.400 -0.174 0.000 2.367 238 D HA 0.045 4.685 4.640 0.001 0.000 0.207 238 D C -0.152 176.011 176.300 -0.229 0.000 1.034 238 D CA 0.359 54.254 54.000 -0.175 0.000 0.861 238 D CB 0.522 41.208 40.800 -0.189 0.000 0.943 238 D HN 0.129 nan 8.370 nan 0.000 0.515 239 S N -0.113 115.396 115.700 -0.318 0.000 3.614 239 S HA -0.064 4.406 4.470 0.001 0.000 0.360 239 S C 0.489 174.867 174.600 -0.369 0.000 1.023 239 S CA 0.645 58.685 58.200 -0.267 0.000 1.114 239 S CB -1.214 61.981 63.200 -0.008 0.000 0.907 239 S HN 0.631 nan 8.310 nan 0.000 0.470 240 G N -0.590 107.743 108.800 -0.779 0.000 2.550 240 G HA2 0.613 4.573 3.960 0.001 0.000 0.293 240 G HA3 0.613 4.573 3.960 0.001 0.000 0.293 240 G C -0.989 173.554 174.900 -0.594 0.000 1.402 240 G CA -1.009 43.718 45.100 -0.621 0.000 0.784 240 G HN 0.097 nan 8.290 nan 0.000 0.482 241 M N 0.174 119.469 119.600 -0.509 0.000 2.255 241 M HA 0.592 5.072 4.480 0.001 0.000 0.336 241 M C -0.150 176.018 176.300 -0.220 0.000 1.135 241 M CA -0.610 54.523 55.300 -0.279 0.000 1.145 241 M CB 1.028 33.494 32.600 -0.225 0.000 1.473 241 M HN 0.213 nan 8.290 nan 0.000 0.462 242 V N 0.919 120.770 119.914 -0.105 0.000 2.760 242 V HA 0.512 4.632 4.120 0.001 0.000 0.309 242 V C 0.081 176.279 176.094 0.174 0.000 1.077 242 V CA -0.885 61.412 62.300 -0.004 0.000 0.910 242 V CB 2.309 34.179 31.823 0.078 0.000 1.008 242 V HN 1.021 nan 8.190 nan 0.000 0.424 243 T N 1.080 115.725 114.554 0.151 0.000 2.902 243 T HA 0.628 4.979 4.350 0.001 0.000 0.280 243 T C 1.279 175.927 174.700 -0.088 0.000 0.992 243 T CA 0.131 62.313 62.100 0.137 0.000 1.015 243 T CB 1.823 70.710 68.868 0.031 0.000 1.044 243 T HN 0.901 nan 8.240 nan 0.000 0.520 244 A N 0.545 123.063 122.820 -0.502 0.000 1.972 244 A HA -0.098 4.223 4.320 0.001 0.000 0.219 244 A C 2.409 179.246 177.584 -1.245 0.000 1.169 244 A CA 1.082 52.350 52.037 -1.280 0.000 0.635 244 A CB -0.872 17.400 19.000 -1.214 0.000 0.810 244 A HN 0.791 nan 8.150 nan 0.000 0.446 245 Q N -0.969 118.462 119.800 -0.615 0.000 2.084 245 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 245 Q C 1.925 177.806 176.000 -0.198 0.000 0.978 245 Q CA 2.120 57.714 55.803 -0.349 0.000 0.844 245 Q CB -0.575 28.142 28.738 -0.035 0.000 0.898 245 Q HN 0.964 nan 8.270 nan 0.000 0.426 246 H N 0.242 119.202 119.070 -0.184 0.000 2.395 246 H HA -0.016 4.541 4.556 0.001 0.000 0.299 246 H C 2.095 177.380 175.328 -0.072 0.000 1.070 246 H CA 1.459 57.471 56.048 -0.058 0.000 1.356 246 H CB 0.270 30.020 29.762 -0.019 0.000 1.401 246 H HN -0.050 nan 8.280 nan 0.000 0.524 247 R N 0.150 120.566 120.500 -0.139 0.000 2.080 247 R HA -0.115 4.226 4.340 0.001 0.000 0.236 247 R C 2.149 178.408 176.300 -0.069 0.000 1.137 247 R CA 2.078 58.114 56.100 -0.106 0.000 0.943 247 R CB -0.988 29.212 30.300 -0.167 0.000 0.846 247 R HN 0.434 nan 8.270 nan 0.000 0.431 248 F N -0.628 119.117 119.950 -0.342 0.000 2.120 248 F HA -0.292 4.236 4.527 0.001 0.000 0.300 248 F C 2.332 177.968 175.800 -0.273 0.000 1.095 248 F CA 0.765 58.443 58.000 -0.537 0.000 1.249 248 F CB -0.443 37.788 39.000 -1.283 0.000 0.995 248 F HN -0.104 nan 8.300 nan 0.000 0.480 249 V N 0.271 120.250 119.914 0.109 0.000 2.282 249 V HA -0.239 3.881 4.120 0.001 0.000 0.249 249 V C 1.893 178.051 176.094 0.107 0.000 1.057 249 V CA 1.553 64.026 62.300 0.289 0.000 1.032 249 V CB -1.449 30.434 31.823 0.100 0.000 0.645 249 V HN 0.369 nan 8.190 nan 0.000 0.447 253 R N 0.664 121.190 120.500 0.043 0.000 2.103 253 R HA -0.188 4.152 4.340 0.001 0.000 0.242 253 R C 1.433 177.740 176.300 0.011 0.000 1.142 253 R CA 2.537 58.643 56.100 0.010 0.000 0.960 253 R CB -0.367 29.940 30.300 0.011 0.000 0.858 253 R HN 0.663 nan 8.270 nan 0.000 0.439 254 D N -0.237 120.174 120.400 0.020 0.000 2.363 254 D HA -0.061 4.580 4.640 0.001 0.000 0.226 254 D C 1.195 177.504 176.300 0.014 0.000 1.020 254 D CA 1.212 55.221 54.000 0.015 0.000 0.892 254 D CB 0.234 41.043 40.800 0.016 0.000 0.900 254 D HN 0.440 nan 8.370 nan 0.000 0.531 255 T N -1.844 112.725 114.554 0.025 0.000 3.194 255 T HA 0.045 4.395 4.350 0.001 0.000 0.251 255 T C 0.697 175.412 174.700 0.026 0.000 1.132 255 T CA -0.379 61.740 62.100 0.032 0.000 1.028 255 T CB -0.262 68.649 68.868 0.073 0.000 0.976 255 T HN 0.072 nan 8.240 nan 0.000 0.535 256 R N -0.130 120.378 120.500 0.013 0.000 3.261 256 R HA -0.076 4.264 4.340 0.001 0.000 0.257 256 R C -0.095 176.207 176.300 0.003 0.000 1.014 256 R CA 0.330 56.433 56.100 0.005 0.000 0.681 256 R CB -2.430 27.872 30.300 0.004 0.000 1.155 256 R HN 0.704 nan 8.270 nan 0.000 0.424 257 A N 0.426 123.242 122.820 -0.007 0.000 2.430 257 A HA 0.512 4.832 4.320 0.001 0.000 0.300 257 A C -0.340 177.192 177.584 -0.086 0.000 1.124 257 A CA -0.718 51.299 52.037 -0.034 0.000 0.766 257 A CB 1.320 20.304 19.000 -0.027 0.000 1.328 257 A HN 0.320 nan 8.150 nan 0.000 0.424 258 E N 0.770 120.888 120.200 -0.136 0.000 2.299 258 E HA 0.268 4.618 4.350 0.001 0.000 0.272 258 E C 0.007 176.407 176.600 -0.333 0.000 1.043 258 E CA 0.109 56.388 56.400 -0.202 0.000 0.895 258 E CB 0.470 30.039 29.700 -0.218 0.000 1.011 258 E HN 0.594 nan 8.360 nan 0.000 0.432 259 T N 3.111 117.508 114.554 -0.263 0.000 2.849 259 T HA 0.407 4.757 4.350 0.001 0.000 0.276 259 T C -0.524 173.917 174.700 -0.431 0.000 0.971 259 T CA -0.490 61.460 62.100 -0.250 0.000 0.949 259 T CB 0.300 69.157 68.868 -0.018 0.000 1.093 259 T HN 0.308 nan 8.240 nan 0.000 0.545 260 F N 1.210 120.916 119.950 -0.407 0.000 2.440 260 F HA 0.571 5.099 4.527 0.000 0.000 0.328 260 F C 0.487 176.052 175.800 -0.392 0.000 1.070 260 F CA -1.083 56.532 58.000 -0.641 0.000 1.011 260 F CB 0.784 38.890 39.000 -1.490 0.000 1.226 260 F HN 0.267 nan 8.300 nan 0.000 0.491 261 K N 1.861 122.217 120.400 -0.072 0.000 2.368 261 K HA 0.474 4.794 4.320 0.001 0.000 0.282 261 K C -0.546 176.153 176.600 0.164 0.000 1.035 261 K CA -0.321 55.992 56.287 0.043 0.000 0.973 261 K CB 0.575 33.094 32.500 0.032 0.000 0.957 261 K HN 0.689 nan 8.250 nan 0.000 0.474 262 A N 3.171 126.143 122.820 0.253 0.000 2.566 262 A HA 0.397 4.718 4.320 0.001 0.000 0.245 262 A C 1.278 178.988 177.584 0.210 0.000 1.056 262 A CA 0.900 53.116 52.037 0.297 0.000 0.757 262 A CB -1.028 18.105 19.000 0.222 0.000 0.979 262 A HN 1.327 nan 8.150 nan 0.000 0.508 263 G N 1.834 110.769 108.800 0.226 0.000 2.179 263 G HA2 -0.198 3.763 3.960 0.001 0.000 0.260 263 G HA3 -0.198 3.763 3.960 0.001 0.000 0.260 263 G C 0.615 175.596 174.900 0.136 0.000 0.977 263 G CA 0.907 46.099 45.100 0.154 0.000 0.641 263 G HN 2.217 nan 8.290 nan 0.000 0.533 264 S N 0.252 116.040 115.700 0.146 0.000 2.573 264 S HA 0.370 4.840 4.470 0.001 0.000 0.277 264 S C 1.176 175.842 174.600 0.111 0.000 1.346 264 S CA 0.478 58.735 58.200 0.095 0.000 1.034 264 S CB 1.223 64.445 63.200 0.038 0.000 0.879 264 S HN 0.133 nan 8.310 nan 0.000 0.528 265 D N 1.581 122.038 120.400 0.094 0.000 2.149 265 D HA -0.136 4.504 4.640 0.001 0.000 0.194 265 D C 1.271 177.654 176.300 0.139 0.000 1.001 265 D CA 1.814 55.881 54.000 0.112 0.000 0.849 265 D CB -0.532 40.324 40.800 0.093 0.000 0.939 265 D HN 0.720 nan 8.370 nan 0.000 0.449 266 D N -0.790 119.670 120.400 0.099 0.000 2.144 266 D HA -0.051 4.589 4.640 0.001 0.000 0.200 266 D C 1.826 178.158 176.300 0.053 0.000 0.978 266 D CA 0.508 54.534 54.000 0.045 0.000 0.833 266 D CB -0.286 40.423 40.800 -0.152 0.000 0.961 266 D HN 0.279 nan 8.370 nan 0.000 0.470 267 F N 0.485 120.368 119.950 -0.111 0.000 2.456 267 F HA 0.005 4.532 4.527 0.000 0.000 0.298 267 F C 2.138 177.991 175.800 0.089 0.000 1.104 267 F CA 0.240 58.221 58.000 -0.033 0.000 1.435 267 F CB 0.264 39.303 39.000 0.066 0.000 1.078 267 F HN -0.099 nan 8.300 nan 0.000 0.546 268 K N 0.509 121.059 120.400 0.250 0.000 2.057 268 K HA -0.125 4.196 4.320 0.001 0.000 0.206 268 K C 2.258 178.956 176.600 0.163 0.000 1.050 268 K CA 1.108 57.494 56.287 0.165 0.000 0.935 268 K CB -0.303 32.260 32.500 0.104 0.000 0.715 268 K HN 0.136 nan 8.250 nan 0.000 0.439 269 A N 1.550 124.486 122.820 0.193 0.000 1.902 269 A HA -0.166 4.155 4.320 0.001 0.000 0.217 269 A C 2.101 179.777 177.584 0.154 0.000 1.181 269 A CA 1.178 53.344 52.037 0.216 0.000 0.623 269 A CB -0.519 18.651 19.000 0.283 0.000 0.818 269 A HN 0.222 nan 8.150 nan 0.000 0.443 270 L N 0.109 121.389 121.223 0.097 0.000 2.046 270 L HA -0.142 4.198 4.340 0.001 0.000 0.208 270 L C 2.257 179.166 176.870 0.065 0.000 1.077 270 L CA 2.648 57.477 54.840 -0.018 0.000 0.747 270 L CB -0.668 41.237 42.059 -0.257 0.000 0.896 270 L HN 0.611 nan 8.230 nan 0.000 0.432 271 E N -0.935 119.403 120.200 0.230 0.000 2.110 271 E HA -0.265 4.085 4.350 0.001 0.000 0.193 271 E C 2.192 178.901 176.600 0.182 0.000 0.988 271 E CA 1.358 57.944 56.400 0.311 0.000 0.804 271 E CB -0.207 29.632 29.700 0.232 0.000 0.745 271 E HN 0.458 nan 8.360 nan 0.000 0.458 272 L N 0.202 121.526 121.223 0.169 0.000 2.017 272 L HA -0.182 4.159 4.340 0.001 0.000 0.208 272 L C 2.221 179.223 176.870 0.221 0.000 1.073 272 L CA 1.894 56.846 54.840 0.187 0.000 0.745 272 L CB -0.848 41.338 42.059 0.211 0.000 0.894 272 L HN 0.250 nan 8.230 nan 0.000 0.432 273 Y N -0.733 119.580 120.300 0.021 0.000 2.163 273 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 273 Y C 2.273 178.137 175.900 -0.061 0.000 1.136 273 Y CA 2.158 60.145 58.100 -0.189 0.000 1.147 273 Y CB -0.471 37.718 38.460 -0.450 0.000 0.987 273 Y HN 0.021 nan 8.280 nan 0.000 0.509 274 V N 0.469 120.323 119.914 -0.101 0.000 2.358 274 V HA -0.265 3.855 4.120 0.001 0.000 0.246 274 V C 2.697 178.771 176.094 -0.034 0.000 1.047 274 V CA 1.543 63.770 62.300 -0.121 0.000 1.035 274 V CB -1.603 30.267 31.823 0.078 0.000 0.658 274 V HN 0.553 nan 8.190 nan 0.000 0.452 275 A N 1.083 123.935 122.820 0.053 0.000 1.892 275 A HA -0.284 4.037 4.320 0.001 0.000 0.218 275 A C 2.559 180.192 177.584 0.083 0.000 1.188 275 A CA 2.707 54.789 52.037 0.075 0.000 0.631 275 A CB -0.904 18.153 19.000 0.094 0.000 0.822 275 A HN 0.712 nan 8.150 nan 0.000 0.447 276 S N -0.402 115.368 115.700 0.117 0.000 2.423 276 S HA -0.133 4.337 4.470 0.001 0.000 0.231 276 S C 1.840 176.605 174.600 0.275 0.000 1.014 276 S CA 1.020 59.363 58.200 0.239 0.000 0.965 276 S CB -0.455 62.986 63.200 0.403 0.000 0.785 276 S HN 0.614 nan 8.310 nan 0.000 0.495 277 R N 0.862 121.430 120.500 0.113 0.000 2.241 277 R HA 0.047 4.387 4.340 0.001 0.000 0.224 277 R C 1.894 178.194 176.300 0.001 0.000 1.101 277 R CA 1.008 57.118 56.100 0.017 0.000 0.995 277 R CB -0.465 29.767 30.300 -0.114 0.000 0.870 277 R HN 0.580 nan 8.270 nan 0.000 0.463 278 G N 0.046 108.864 108.800 0.031 0.000 3.502 278 G HA2 -0.011 3.949 3.960 0.001 0.000 0.267 278 G HA3 -0.011 3.949 3.960 0.001 0.000 0.267 278 G C -0.301 174.616 174.900 0.029 0.000 1.090 278 G CA -0.524 44.592 45.100 0.026 0.000 0.795 278 G HN 0.079 nan 8.290 nan 0.000 0.535 279 N N 1.252 119.980 118.700 0.046 0.000 2.359 279 N HA 0.302 5.043 4.740 0.001 0.000 0.261 279 N C 1.418 176.933 175.510 0.009 0.000 1.267 279 N CA 1.524 54.600 53.050 0.044 0.000 0.864 279 N CB 1.052 39.586 38.487 0.078 0.000 1.063 279 N HN 0.394 nan 8.380 nan 0.000 0.474 280 G N 1.395 110.199 108.800 0.006 0.000 2.313 280 G HA2 -0.239 3.721 3.960 0.001 0.000 0.215 280 G HA3 -0.239 3.721 3.960 0.001 0.000 0.215 280 G C 0.163 175.055 174.900 -0.014 0.000 1.023 280 G CA -0.343 44.750 45.100 -0.011 0.000 0.626 280 G HN 0.467 nan 8.290 nan 0.000 0.503 281 L N 2.171 123.389 121.223 -0.008 0.000 2.467 281 L HA 0.462 4.802 4.340 0.001 0.000 0.270 281 L C 1.022 177.892 176.870 0.001 0.000 1.205 281 L CA -0.162 54.677 54.840 -0.002 0.000 0.828 281 L CB 0.859 42.930 42.059 0.019 0.000 1.101 281 L HN 0.240 nan 8.230 nan 0.000 0.479 282 S N 0.630 116.324 115.700 -0.010 0.000 2.580 282 S HA 0.192 4.662 4.470 0.001 0.000 0.274 282 S C -0.124 174.473 174.600 -0.005 0.000 1.329 282 S CA -0.838 57.352 58.200 -0.017 0.000 1.036 282 S CB 1.391 64.567 63.200 -0.041 0.000 0.919 282 S HN 0.292 nan 8.310 nan 0.000 0.515 283 V N 3.366 123.279 119.914 -0.002 0.000 2.493 283 V HA -0.018 4.102 4.120 0.001 0.000 0.292 283 V C 1.368 177.452 176.094 -0.016 0.000 1.016 283 V CA 0.610 62.914 62.300 0.006 0.000 1.097 283 V CB -0.084 31.743 31.823 0.007 0.000 0.947 283 V HN 0.925 nan 8.190 nan 0.000 0.479 284 E N 3.607 123.799 120.200 -0.014 0.000 2.358 284 E HA 0.132 4.483 4.350 0.001 0.000 0.195 284 E C 1.675 178.252 176.600 -0.038 0.000 1.010 284 E CA 0.716 57.089 56.400 -0.046 0.000 0.856 284 E CB 0.168 29.839 29.700 -0.048 0.000 0.795 284 E HN 1.070 nan 8.360 nan 0.000 0.504 285 G N 0.932 109.723 108.800 -0.015 0.000 4.315 285 G HA2 -0.323 3.637 3.960 0.001 0.000 0.280 285 G HA3 -0.323 3.637 3.960 0.001 0.000 0.280 285 G C 0.110 175.011 174.900 0.001 0.000 1.649 285 G CA 0.078 45.171 45.100 -0.011 0.000 1.108 285 G HN 0.488 nan 8.290 nan 0.000 0.667 286 V N -0.763 119.147 119.914 -0.006 0.000 2.482 286 V HA 0.826 4.947 4.120 0.001 0.000 0.295 286 V C 0.187 176.276 176.094 -0.008 0.000 1.026 286 V CA 0.311 62.613 62.300 0.002 0.000 0.856 286 V CB 1.027 32.868 31.823 0.031 0.000 1.001 286 V HN 1.910 nan 8.190 nan 0.000 0.424 287 S N 3.923 119.604 115.700 -0.032 0.000 2.693 287 S HA 0.863 5.333 4.470 0.001 0.000 0.276 287 S C -0.318 174.298 174.600 0.026 0.000 1.192 287 S CA -0.705 57.486 58.200 -0.014 0.000 0.994 287 S CB 1.887 65.062 63.200 -0.042 0.000 1.012 287 S HN 1.092 nan 8.310 nan 0.000 0.550 288 V N 2.152 122.118 119.914 0.087 0.000 2.487 288 V HA 0.676 4.796 4.120 0.001 0.000 0.298 288 V C -0.147 176.020 176.094 0.121 0.000 1.028 288 V CA -0.765 61.613 62.300 0.131 0.000 0.860 288 V CB 1.354 33.261 31.823 0.139 0.000 0.991 288 V HN 0.867 nan 8.190 nan 0.000 0.427 289 R N 0.780 121.339 120.500 0.097 0.000 2.869 289 R HA 0.479 4.820 4.340 0.001 0.000 0.263 289 R C -0.427 175.950 176.300 0.129 0.000 1.066 289 R CA -0.973 55.183 56.100 0.094 0.000 0.960 289 R CB 1.696 32.019 30.300 0.038 0.000 1.221 289 R HN 0.968 nan 8.270 nan 0.000 0.474 290 H N 0.000 119.091 119.070 0.034 0.000 2.539 290 H HA 0.000 4.556 4.556 0.001 0.000 0.296 290 H CA 0.000 56.064 56.048 0.027 0.000 1.023 290 H CB 0.000 29.783 29.762 0.035 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496