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 3iwz_1_D DATA FIRST_RESID 22 DATA SEQUENCE LDAGTIERFL AHSHRRRYPT RTDVFRPGDP AGTLYYVISG SVSIIAEEDD DATA SEQUENCE DRELVLGYFG SGEFVGEMGL FIESDTREVI LRTRTQCELA EISYERLQQL DATA SEQUENCE FQTSLSPDAP RILYAIGVQL SKRLLDTTRK ASRLAFLDVT DRIVRTLHDL DATA SEQUENCE SKEPEAMSHP QGTQLRVSRQ ELARLVGCSR EMAGRVLKKL QADGLLHARG DATA SEQUENCE KTVVLYGT 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 22 L HA 0.000 nan 4.340 nan 0.000 0.249 22 L C 0.000 176.940 176.870 0.116 0.000 1.165 22 L CA 0.000 54.921 54.840 0.134 0.000 0.813 22 L CB 0.000 42.153 42.059 0.157 0.000 0.961 23 D N 2.436 122.892 120.400 0.094 0.000 2.411 23 D HA 0.347 4.983 4.640 -0.006 0.000 0.251 23 D C 0.928 177.283 176.300 0.091 0.000 1.201 23 D CA 0.005 54.055 54.000 0.083 0.000 0.996 23 D CB 2.218 43.057 40.800 0.064 0.000 1.101 23 D HN 0.756 nan 8.370 nan 0.000 0.504 24 A N 0.165 123.034 122.820 0.080 0.000 2.119 24 A HA 0.071 4.387 4.320 -0.006 0.000 0.217 24 A C 1.988 179.618 177.584 0.076 0.000 1.153 24 A CA 1.434 53.519 52.037 0.081 0.000 0.692 24 A CB -0.883 18.159 19.000 0.069 0.000 0.799 24 A HN 0.714 nan 8.150 nan 0.000 0.458 25 G N -1.130 107.713 108.800 0.072 0.000 2.396 25 G HA2 -0.047 3.910 3.960 -0.006 0.000 0.214 25 G HA3 -0.047 3.910 3.960 -0.006 0.000 0.214 25 G C 1.509 176.462 174.900 0.089 0.000 1.166 25 G CA 1.427 46.569 45.100 0.070 0.000 0.793 25 G HN 0.405 nan 8.290 nan 0.000 0.533 26 T N 1.395 116.007 114.554 0.096 0.000 2.821 26 T HA 0.027 4.373 4.350 -0.006 0.000 0.267 26 T C 2.361 177.158 174.700 0.163 0.000 1.046 26 T CA 0.565 62.738 62.100 0.121 0.000 1.139 26 T CB -0.078 68.852 68.868 0.103 0.000 0.871 26 T HN 0.185 nan 8.240 nan 0.000 0.454 27 I N 1.044 121.695 120.570 0.135 0.000 2.179 27 I HA -0.146 4.021 4.170 -0.006 0.000 0.242 27 I C 2.703 178.902 176.117 0.138 0.000 1.088 27 I CA 1.155 62.532 61.300 0.128 0.000 1.357 27 I CB -0.291 37.760 38.000 0.084 0.000 1.051 27 I HN 0.161 nan 8.210 nan 0.000 0.409 28 E N 0.867 121.128 120.200 0.101 0.000 2.077 28 E HA -0.187 4.160 4.350 -0.006 0.000 0.193 28 E C 2.241 178.889 176.600 0.080 0.000 0.989 28 E CA 1.143 57.585 56.400 0.070 0.000 0.800 28 E CB -0.346 29.386 29.700 0.054 0.000 0.746 28 E HN 0.471 nan 8.360 nan 0.000 0.452 29 R N -0.237 120.337 120.500 0.124 0.000 2.096 29 R HA -0.103 4.233 4.340 -0.006 0.000 0.235 29 R C 2.330 178.774 176.300 0.240 0.000 1.127 29 R CA 1.124 57.316 56.100 0.153 0.000 0.968 29 R CB -0.456 29.950 30.300 0.175 0.000 0.861 29 R HN 0.159 nan 8.270 nan 0.000 0.440 30 F N 1.535 121.558 119.950 0.120 0.000 2.171 30 F HA -0.112 4.411 4.527 -0.006 0.000 0.300 30 F C 1.743 177.605 175.800 0.104 0.000 1.090 30 F CA 1.334 59.414 58.000 0.134 0.000 1.293 30 F CB -0.136 38.919 39.000 0.092 0.000 1.013 30 F HN -0.112 nan 8.300 nan 0.000 0.486 31 L N -0.100 121.029 121.223 -0.157 0.000 2.240 31 L HA -0.030 4.306 4.340 -0.006 0.000 0.211 31 L C 2.725 179.490 176.870 -0.175 0.000 1.106 31 L CA 0.755 55.443 54.840 -0.253 0.000 0.793 31 L CB -1.205 40.793 42.059 -0.101 0.000 0.927 31 L HN 0.227 nan 8.230 nan 0.000 0.446 32 A N -0.128 122.616 122.820 -0.128 0.000 2.084 32 A HA -0.231 4.085 4.320 -0.006 0.000 0.221 32 A C 1.571 178.950 177.584 -0.343 0.000 1.161 32 A CA 1.690 53.594 52.037 -0.222 0.000 0.653 32 A CB -0.728 18.108 19.000 -0.273 0.000 0.802 32 A HN 0.539 nan 8.150 nan 0.000 0.457 33 H N -0.849 118.126 119.070 -0.160 0.000 2.652 33 H HA 0.258 4.811 4.556 -0.005 0.000 0.274 33 H C 0.819 176.036 175.328 -0.185 0.000 1.021 33 H CA 0.351 56.308 56.048 -0.151 0.000 1.187 33 H CB 0.276 29.951 29.762 -0.144 0.000 1.505 33 H HN 0.506 nan 8.280 nan 0.000 0.530 34 S N -0.352 115.267 115.700 -0.135 0.000 2.690 34 S HA 0.223 4.689 4.470 -0.006 0.000 0.291 34 S C -0.455 174.164 174.600 0.031 0.000 1.138 34 S CA -0.893 57.239 58.200 -0.113 0.000 1.013 34 S CB 1.812 64.869 63.200 -0.238 0.000 1.053 34 S HN 0.362 nan 8.310 nan 0.000 0.539 35 H N 0.859 119.905 119.070 -0.039 0.000 2.661 35 H HA 0.480 5.032 4.556 -0.007 0.000 0.290 35 H C -0.529 174.830 175.328 0.052 0.000 1.082 35 H CA -0.660 55.388 56.048 -0.000 0.000 1.234 35 H CB 0.148 29.912 29.762 0.005 0.000 1.387 35 H HN 0.565 nan 8.280 nan 0.000 0.476 36 R N 3.531 123.990 120.500 -0.068 0.000 2.389 36 R HA 0.351 4.687 4.340 -0.006 0.000 0.295 36 R C -0.074 176.078 176.300 -0.247 0.000 1.075 36 R CA -0.203 55.851 56.100 -0.077 0.000 1.005 36 R CB 0.706 31.003 30.300 -0.006 0.000 0.987 36 R HN 0.552 nan 8.270 nan 0.000 0.452 37 R N 2.056 122.474 120.500 -0.137 0.000 2.621 37 R HA 0.326 4.662 4.340 -0.006 0.000 0.284 37 R C -0.808 175.375 176.300 -0.195 0.000 0.998 37 R CA -0.872 55.074 56.100 -0.257 0.000 0.895 37 R CB 1.154 31.233 30.300 -0.369 0.000 1.195 37 R HN 0.460 nan 8.270 nan 0.000 0.450 38 R N 2.995 123.343 120.500 -0.253 0.000 2.441 38 R HA 0.234 4.570 4.340 -0.006 0.000 0.284 38 R C -0.985 175.106 176.300 -0.349 0.000 1.070 38 R CA -0.068 55.941 56.100 -0.151 0.000 1.047 38 R CB 0.649 30.892 30.300 -0.095 0.000 1.016 38 R HN 0.520 nan 8.270 nan 0.000 0.477 39 Y N 1.837 122.111 120.300 -0.043 0.000 2.462 39 Y HA 0.348 4.894 4.550 -0.006 0.000 0.346 39 Y C -1.833 174.039 175.900 -0.046 0.000 0.976 39 Y CA -2.462 55.609 58.100 -0.049 0.000 1.044 39 Y CB 2.033 40.450 38.460 -0.072 0.000 1.230 39 Y HN 0.446 nan 8.280 nan 0.000 0.455 40 P HA 0.091 nan 4.420 nan 0.000 0.274 40 P C 0.036 177.359 177.300 0.039 0.000 1.256 40 P CA -0.449 62.674 63.100 0.039 0.000 0.795 40 P CB 0.704 32.416 31.700 0.019 0.000 1.038 41 T N 0.428 114.987 114.554 0.008 0.000 2.766 41 T HA 0.092 4.438 4.350 -0.006 0.000 0.295 41 T C 0.686 175.377 174.700 -0.015 0.000 1.024 41 T CA -0.097 61.995 62.100 -0.013 0.000 1.018 41 T CB -0.388 68.465 68.868 -0.025 0.000 1.002 41 T HN 0.411 nan 8.240 nan 0.000 0.532 42 R N 0.163 120.645 120.500 -0.031 0.000 3.741 42 R HA -0.132 4.204 4.340 -0.006 0.000 0.292 42 R C -0.475 175.811 176.300 -0.023 0.000 1.176 42 R CA 0.851 56.933 56.100 -0.029 0.000 0.794 42 R CB -2.344 27.943 30.300 -0.022 0.000 1.213 42 R HN 0.599 nan 8.270 nan 0.000 0.494 43 T N 0.639 115.179 114.554 -0.024 0.000 2.743 43 T HA 0.170 4.516 4.350 -0.006 0.000 0.292 43 T C -0.277 174.386 174.700 -0.063 0.000 0.972 43 T CA -0.704 61.389 62.100 -0.011 0.000 0.967 43 T CB 1.348 70.244 68.868 0.047 0.000 0.926 43 T HN -0.028 nan 8.240 nan 0.000 0.459 44 D N 3.240 123.607 120.400 -0.055 0.000 2.359 44 D HA 0.137 4.773 4.640 -0.006 0.000 0.250 44 D C 1.457 177.685 176.300 -0.120 0.000 1.264 44 D CA -0.308 53.631 54.000 -0.101 0.000 0.911 44 D CB 0.923 41.694 40.800 -0.049 0.000 1.056 44 D HN 0.210 nan 8.370 nan 0.000 0.499 45 V N 2.641 122.391 119.914 -0.272 0.000 2.469 45 V HA -0.138 3.978 4.120 -0.006 0.000 0.251 45 V C 0.662 176.717 176.094 -0.065 0.000 1.064 45 V CA 1.389 63.511 62.300 -0.297 0.000 1.066 45 V CB -1.055 30.345 31.823 -0.705 0.000 0.667 45 V HN 0.526 nan 8.190 nan 0.000 0.461 46 F N -1.744 118.178 119.950 -0.046 0.000 2.708 46 F HA 0.757 5.280 4.527 -0.006 0.000 0.309 46 F C -0.952 174.861 175.800 0.021 0.000 1.120 46 F CA -2.136 55.876 58.000 0.020 0.000 0.978 46 F CB 0.821 39.864 39.000 0.072 0.000 1.283 46 F HN -0.226 nan 8.300 nan 0.000 0.439 47 R N 1.296 122.012 120.500 0.360 0.000 2.873 47 R HA 0.633 4.969 4.340 -0.006 0.000 0.264 47 R C -2.968 173.469 176.300 0.228 0.000 1.026 47 R CA -2.232 54.011 56.100 0.240 0.000 1.002 47 R CB 1.602 31.977 30.300 0.125 0.000 1.174 47 R HN 0.320 nan 8.270 nan 0.000 0.488 48 P HA -0.044 nan 4.420 nan 0.000 0.262 48 P C 0.517 177.866 177.300 0.080 0.000 1.182 48 P CA 1.219 64.388 63.100 0.115 0.000 0.761 48 P CB 0.495 32.248 31.700 0.088 0.000 0.795 49 G N 2.249 111.082 108.800 0.054 0.000 2.391 49 G HA2 -0.159 3.797 3.960 -0.006 0.000 0.204 49 G HA3 -0.159 3.797 3.960 -0.006 0.000 0.204 49 G C -0.021 174.896 174.900 0.028 0.000 1.012 49 G CA -0.426 44.697 45.100 0.038 0.000 0.651 49 G HN 0.489 nan 8.290 nan 0.000 0.494 50 D N 2.687 123.110 120.400 0.038 0.000 2.378 50 D HA 0.422 5.058 4.640 -0.006 0.000 0.238 50 D C -2.091 174.194 176.300 -0.025 0.000 1.180 50 D CA -0.630 53.385 54.000 0.025 0.000 0.895 50 D CB 0.413 41.254 40.800 0.069 0.000 1.192 50 D HN 0.140 nan 8.370 nan 0.000 0.438 51 P HA 0.159 nan 4.420 nan 0.000 0.268 51 P C -1.057 176.186 177.300 -0.095 0.000 1.208 51 P CA 0.025 63.101 63.100 -0.040 0.000 0.777 51 P CB 0.551 32.234 31.700 -0.028 0.000 0.875 52 A N 2.314 125.086 122.820 -0.080 0.000 2.842 52 A HA 0.572 4.889 4.320 -0.006 0.000 0.339 52 A C 0.711 178.259 177.584 -0.061 0.000 1.177 52 A CA -0.101 51.878 52.037 -0.096 0.000 0.797 52 A CB -0.366 18.624 19.000 -0.017 0.000 1.094 52 A HN 0.597 nan 8.150 nan 0.000 0.474 53 G N 0.260 108.873 108.800 -0.312 0.000 3.829 53 G HA2 0.427 4.383 3.960 -0.006 0.000 0.279 53 G HA3 0.427 4.383 3.960 -0.006 0.000 0.279 53 G C 0.040 174.362 174.900 -0.965 0.000 1.008 53 G CA 0.119 44.934 45.100 -0.474 0.000 0.840 53 G HN 0.504 nan 8.290 nan 0.000 0.474 54 T N 0.923 114.841 114.554 -1.060 0.000 2.893 54 T HA 0.574 4.921 4.350 -0.006 0.000 0.293 54 T C -1.097 173.135 174.700 -0.781 0.000 1.027 54 T CA -0.440 61.127 62.100 -0.888 0.000 0.988 54 T CB 2.522 71.030 68.868 -0.599 0.000 1.043 54 T HN 0.018 nan 8.240 nan 0.000 0.461 55 L N 2.721 123.667 121.223 -0.462 0.000 2.334 55 L HA 0.672 5.008 4.340 -0.006 0.000 0.273 55 L C -1.559 175.251 176.870 -0.101 0.000 1.013 55 L CA -0.848 53.995 54.840 0.005 0.000 0.816 55 L CB 1.335 43.573 42.059 0.299 0.000 1.278 55 L HN 0.692 nan 8.230 nan 0.000 0.431 56 Y N 2.583 123.072 120.300 0.315 0.000 2.446 56 Y HA 0.353 4.900 4.550 -0.006 0.000 0.345 56 Y C -0.936 175.137 175.900 0.287 0.000 0.984 56 Y CA -0.467 57.790 58.100 0.262 0.000 1.058 56 Y CB 1.860 40.414 38.460 0.157 0.000 1.220 56 Y HN 0.406 nan 8.280 nan 0.000 0.455 57 Y N 2.077 122.539 120.300 0.270 0.000 2.326 57 Y HA 0.605 5.151 4.550 -0.007 0.000 0.329 57 Y C -1.180 174.732 175.900 0.020 0.000 0.973 57 Y CA -1.235 56.865 58.100 -0.000 0.000 1.162 57 Y CB 1.066 39.556 38.460 0.051 0.000 1.147 57 Y HN 0.394 nan 8.280 nan 0.000 0.456 58 V N 8.901 128.531 119.914 -0.474 0.000 2.403 58 V HA -0.011 4.105 4.120 -0.006 0.000 0.265 58 V C 1.206 177.088 176.094 -0.353 0.000 1.034 58 V CA 0.669 62.785 62.300 -0.307 0.000 1.036 58 V CB -0.072 31.601 31.823 -0.250 0.000 1.032 58 V HN 0.950 nan 8.190 nan 0.000 0.478 59 I N 3.155 123.708 120.570 -0.029 0.000 2.400 59 I HA 0.014 4.180 4.170 -0.006 0.000 0.248 59 I C 1.054 177.191 176.117 0.033 0.000 1.109 59 I CA 1.036 62.397 61.300 0.102 0.000 1.425 59 I CB 0.351 38.465 38.000 0.190 0.000 1.094 59 I HN 0.786 nan 8.210 nan 0.000 0.425 60 S N -0.413 115.295 115.700 0.013 0.000 2.550 60 S HA 0.735 5.201 4.470 -0.006 0.000 0.270 60 S C -0.415 174.180 174.600 -0.009 0.000 1.145 60 S CA -0.051 58.152 58.200 0.005 0.000 0.852 60 S CB 1.955 65.169 63.200 0.023 0.000 1.119 60 S HN 0.607 nan 8.310 nan 0.000 0.465 61 G N 0.605 109.393 108.800 -0.019 0.000 2.525 61 G HA2 0.330 4.286 3.960 -0.006 0.000 0.685 61 G HA3 0.330 4.286 3.960 -0.006 0.000 0.685 61 G C -0.617 174.256 174.900 -0.045 0.000 1.290 61 G CA -0.291 44.791 45.100 -0.030 0.000 0.915 61 G HN 1.780 nan 8.290 nan 0.000 0.548 62 S N -1.057 114.608 115.700 -0.060 0.000 2.557 62 S HA 0.836 5.302 4.470 -0.006 0.000 0.291 62 S C 0.023 174.581 174.600 -0.070 0.000 1.116 62 S CA 0.317 58.477 58.200 -0.068 0.000 0.992 62 S CB 1.210 64.338 63.200 -0.119 0.000 1.028 62 S HN 2.102 nan 8.310 nan 0.000 0.484 63 V N 1.927 121.833 119.914 -0.013 0.000 3.126 63 V HA 1.024 5.140 4.120 -0.006 0.000 0.314 63 V C -0.415 175.755 176.094 0.128 0.000 1.138 63 V CA -0.803 61.495 62.300 -0.003 0.000 1.034 63 V CB 1.546 33.340 31.823 -0.048 0.000 1.075 63 V HN 0.986 nan 8.190 nan 0.000 0.442 64 S N 1.328 117.100 115.700 0.120 0.000 2.548 64 S HA 0.800 5.267 4.470 -0.006 0.000 0.286 64 S C -1.080 173.616 174.600 0.161 0.000 1.098 64 S CA -0.760 57.581 58.200 0.234 0.000 0.930 64 S CB 1.865 65.215 63.200 0.251 0.000 1.070 64 S HN 0.807 nan 8.310 nan 0.000 0.480 65 I N 2.958 123.668 120.570 0.234 0.000 2.339 65 I HA 0.464 4.630 4.170 -0.006 0.000 0.290 65 I C -0.500 175.676 176.117 0.098 0.000 0.994 65 I CA -0.761 60.635 61.300 0.160 0.000 1.191 65 I CB 0.895 39.047 38.000 0.254 0.000 1.343 65 I HN 0.724 nan 8.210 nan 0.000 0.458 66 I N 4.818 125.421 120.570 0.055 0.000 2.569 66 I HA 0.670 4.836 4.170 -0.006 0.000 0.296 66 I C 0.110 176.256 176.117 0.048 0.000 1.028 66 I CA -0.842 60.482 61.300 0.040 0.000 1.082 66 I CB 2.256 40.271 38.000 0.025 0.000 1.264 66 I HN 0.562 nan 8.210 nan 0.000 0.429 67 A N 5.025 127.868 122.820 0.038 0.000 2.324 67 A HA 0.674 4.990 4.320 -0.006 0.000 0.330 67 A C -0.540 177.061 177.584 0.029 0.000 1.165 67 A CA -0.540 51.522 52.037 0.040 0.000 0.813 67 A CB 1.125 20.145 19.000 0.032 0.000 1.197 67 A HN 0.759 nan 8.150 nan 0.000 0.484 68 E N 0.712 120.932 120.200 0.033 0.000 2.235 68 E HA 0.444 4.791 4.350 -0.006 0.000 0.265 68 E C -0.629 175.982 176.600 0.019 0.000 0.940 68 E CA -0.725 55.690 56.400 0.025 0.000 0.819 68 E CB 1.672 31.391 29.700 0.030 0.000 1.206 68 E HN 0.677 nan 8.360 nan 0.000 0.409 69 E N 0.636 120.844 120.200 0.013 0.000 2.639 69 E HA 0.128 4.475 4.350 -0.006 0.000 0.219 69 E C 0.108 176.714 176.600 0.009 0.000 0.800 69 E CA -0.382 56.023 56.400 0.008 0.000 1.002 69 E CB 0.758 30.459 29.700 0.002 0.000 1.621 69 E HN 0.365 nan 8.360 nan 0.000 0.396 70 D N 0.190 120.593 120.400 0.006 0.000 2.290 70 D HA -0.091 4.545 4.640 -0.006 0.000 0.224 70 D C 0.657 176.960 176.300 0.005 0.000 0.967 70 D CA 0.716 54.720 54.000 0.006 0.000 0.893 70 D CB -0.051 40.752 40.800 0.005 0.000 1.037 70 D HN 0.318 nan 8.370 nan 0.000 0.477 71 D N 0.575 120.976 120.400 0.002 0.000 2.420 71 D HA -0.139 4.497 4.640 -0.006 0.000 0.233 71 D C -0.284 176.018 176.300 0.002 0.000 1.017 71 D CA 0.392 54.392 54.000 0.001 0.000 0.951 71 D CB -0.863 39.936 40.800 -0.002 0.000 0.877 71 D HN 0.156 nan 8.370 nan 0.000 0.528 72 D N -0.370 120.033 120.400 0.004 0.000 3.026 72 D HA -0.160 4.476 4.640 -0.006 0.000 0.248 72 D C -0.906 175.396 176.300 0.003 0.000 1.100 72 D CA 0.449 54.453 54.000 0.006 0.000 0.855 72 D CB -0.170 40.633 40.800 0.006 0.000 1.011 72 D HN 0.118 nan 8.370 nan 0.000 0.423 73 R N 1.560 122.062 120.500 0.003 0.000 2.807 73 R HA 0.646 4.982 4.340 -0.006 0.000 0.276 73 R C -0.072 176.230 176.300 0.003 0.000 0.979 73 R CA -0.670 55.430 56.100 0.000 0.000 0.928 73 R CB 1.544 31.842 30.300 -0.004 0.000 1.191 73 R HN 0.291 nan 8.270 nan 0.000 0.471 74 E N 1.272 121.472 120.200 0.001 0.000 2.256 74 E HA 0.475 4.821 4.350 -0.006 0.000 0.267 74 E C -1.035 175.563 176.600 -0.003 0.000 0.892 74 E CA -1.096 55.306 56.400 0.003 0.000 0.775 74 E CB 2.569 32.273 29.700 0.007 0.000 1.207 74 E HN 0.074 nan 8.360 nan 0.000 0.420 75 L N 2.523 123.744 121.223 -0.003 0.000 2.406 75 L HA 0.287 4.623 4.340 -0.006 0.000 0.270 75 L C -1.327 175.531 176.870 -0.019 0.000 0.982 75 L CA -0.732 54.099 54.840 -0.015 0.000 0.843 75 L CB 1.708 43.757 42.059 -0.017 0.000 1.225 75 L HN 0.334 nan 8.230 nan 0.000 0.412 76 V N 6.582 126.473 119.914 -0.039 0.000 2.529 76 V HA 0.042 4.158 4.120 -0.006 0.000 0.292 76 V C 1.298 177.331 176.094 -0.103 0.000 1.028 76 V CA 0.265 62.524 62.300 -0.067 0.000 1.074 76 V CB 0.978 32.732 31.823 -0.115 0.000 0.958 76 V HN 0.765 nan 8.190 nan 0.000 0.481 77 L N 4.247 125.432 121.223 -0.062 0.000 2.554 77 L HA 0.510 4.847 4.340 -0.006 0.000 0.225 77 L C 0.960 177.765 176.870 -0.107 0.000 1.104 77 L CA 0.638 55.453 54.840 -0.043 0.000 0.866 77 L CB -0.002 42.086 42.059 0.047 0.000 1.047 77 L HN 0.852 nan 8.230 nan 0.000 0.468 78 G N -1.451 107.207 108.800 -0.236 0.000 2.340 78 G HA2 0.303 4.259 3.960 -0.006 0.000 0.300 78 G HA3 0.303 4.259 3.960 -0.006 0.000 0.300 78 G C -2.094 172.386 174.900 -0.700 0.000 1.488 78 G CA -0.706 44.058 45.100 -0.560 0.000 0.878 78 G HN -0.248 nan 8.290 nan 0.000 0.618 79 Y N -0.781 119.034 120.300 -0.808 0.000 2.487 79 Y HA 0.864 5.410 4.550 -0.006 0.000 0.337 79 Y C -0.122 175.165 175.900 -1.021 0.000 1.076 79 Y CA -1.753 55.981 58.100 -0.609 0.000 1.115 79 Y CB 1.934 40.209 38.460 -0.308 0.000 1.235 79 Y HN 0.472 nan 8.280 nan 0.000 0.468 80 F N -0.159 119.860 119.950 0.115 0.000 2.581 80 F HA 0.705 5.228 4.527 -0.006 0.000 0.311 80 F C 0.440 176.225 175.800 -0.025 0.000 1.113 80 F CA -1.066 56.950 58.000 0.026 0.000 0.935 80 F CB 1.937 40.937 39.000 -0.000 0.000 1.232 80 F HN 0.575 nan 8.300 nan 0.000 0.445 81 G N 0.078 108.951 108.800 0.121 0.000 2.971 81 G HA2 0.500 4.457 3.960 -0.006 0.000 0.235 81 G HA3 0.500 4.457 3.960 -0.006 0.000 0.235 81 G C -0.834 174.042 174.900 -0.040 0.000 1.351 81 G CA -0.952 44.161 45.100 0.022 0.000 1.039 81 G HN 0.555 nan 8.290 nan 0.000 0.563 82 S N -0.710 114.954 115.700 -0.061 0.000 2.573 82 S HA 0.345 4.811 4.470 -0.006 0.000 0.297 82 S C 1.438 175.941 174.600 -0.162 0.000 1.280 82 S CA 1.190 59.322 58.200 -0.113 0.000 1.061 82 S CB 0.581 63.759 63.200 -0.038 0.000 0.812 82 S HN 2.105 nan 8.310 nan 0.000 0.500 83 G N 1.623 110.192 108.800 -0.384 0.000 2.217 83 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.246 83 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.246 83 G C -0.186 174.417 174.900 -0.493 0.000 0.990 83 G CA -0.213 44.660 45.100 -0.378 0.000 0.627 83 G HN 0.619 nan 8.290 nan 0.000 0.522 84 E N -0.014 119.920 120.200 -0.444 0.000 2.313 84 E HA 0.537 4.884 4.350 -0.006 0.000 0.276 84 E C -0.476 175.882 176.600 -0.403 0.000 1.031 84 E CA -0.415 55.821 56.400 -0.273 0.000 0.857 84 E CB 0.612 30.262 29.700 -0.083 0.000 1.040 84 E HN 0.185 nan 8.360 nan 0.000 0.408 85 F N 1.738 121.654 119.950 -0.057 0.000 2.410 85 F HA 0.207 4.733 4.527 -0.003 0.000 0.349 85 F C 0.502 176.300 175.800 -0.002 0.000 1.117 85 F CA -0.636 57.400 58.000 0.060 0.000 1.104 85 F CB 1.061 40.129 39.000 0.113 0.000 1.122 85 F HN 0.080 nan 8.300 nan 0.000 0.483 86 V N -0.004 120.046 119.914 0.226 0.000 3.001 86 V HA 0.914 5.030 4.120 -0.006 0.000 0.314 86 V C 0.373 176.702 176.094 0.392 0.000 1.099 86 V CA -0.852 61.542 62.300 0.158 0.000 0.989 86 V CB 1.151 32.974 31.823 0.001 0.000 1.040 86 V HN 1.076 nan 8.190 nan 0.000 0.434 87 G N 1.601 110.657 108.800 0.425 0.000 2.221 87 G HA2 -0.232 3.725 3.960 -0.006 0.000 0.265 87 G HA3 -0.232 3.725 3.960 -0.006 0.000 0.265 87 G C 0.542 175.678 174.900 0.392 0.000 1.041 87 G CA 0.687 46.101 45.100 0.524 0.000 0.807 87 G HN 1.482 nan 8.290 nan 0.000 0.502 88 E N -0.343 120.055 120.200 0.330 0.000 2.442 88 E HA 0.081 4.427 4.350 -0.006 0.000 0.195 88 E C 2.093 178.840 176.600 0.246 0.000 1.030 88 E CA 0.578 57.167 56.400 0.315 0.000 0.869 88 E CB -0.419 29.473 29.700 0.319 0.000 0.857 88 E HN 0.608 nan 8.360 nan 0.000 0.505 89 M N 1.227 120.949 119.600 0.205 0.000 2.073 89 M HA -0.125 4.351 4.480 -0.006 0.000 0.258 89 M C 2.073 178.397 176.300 0.039 0.000 1.070 89 M CA 2.542 57.933 55.300 0.151 0.000 1.103 89 M CB -0.573 32.087 32.600 0.100 0.000 1.321 89 M HN 0.254 nan 8.290 nan 0.000 0.405 90 G N 0.122 108.899 108.800 -0.038 0.000 2.501 90 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.220 90 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.220 90 G C 1.195 175.568 174.900 -0.877 0.000 1.114 90 G CA 0.776 45.730 45.100 -0.244 0.000 0.757 90 G HN 0.490 nan 8.290 nan 0.000 0.559 91 L N -1.451 119.079 121.223 -1.156 0.000 2.552 91 L HA 0.382 4.719 4.340 -0.006 0.000 0.227 91 L C 1.492 177.834 176.870 -0.880 0.000 1.146 91 L CA 1.130 55.254 54.840 -1.195 0.000 0.858 91 L CB -0.142 41.321 42.059 -0.995 0.000 0.969 91 L HN 0.182 nan 8.230 nan 0.000 0.451 92 F N -1.469 118.311 119.950 -0.284 0.000 2.640 92 F HA 0.368 4.889 4.527 -0.010 0.000 0.285 92 F C 0.773 176.501 175.800 -0.120 0.000 1.031 92 F CA -0.297 57.609 58.000 -0.156 0.000 1.240 92 F CB 0.353 39.285 39.000 -0.113 0.000 1.011 92 F HN -0.309 nan 8.300 nan 0.000 0.656 93 I N 1.335 121.943 120.570 0.063 0.000 2.555 93 I HA 0.164 4.330 4.170 -0.006 0.000 0.275 93 I C -0.621 175.484 176.117 -0.020 0.000 1.082 93 I CA -0.522 60.792 61.300 0.024 0.000 1.167 93 I CB 0.669 38.689 38.000 0.034 0.000 1.312 93 I HN -0.032 nan 8.210 nan 0.000 0.493 94 E N 3.778 123.956 120.200 -0.037 0.000 3.072 94 E HA -0.029 4.317 4.350 -0.006 0.000 0.241 94 E C -0.057 176.539 176.600 -0.007 0.000 0.962 94 E CA 0.594 56.974 56.400 -0.033 0.000 0.955 94 E CB 0.380 30.066 29.700 -0.024 0.000 0.899 94 E HN 0.460 nan 8.360 nan 0.000 0.547 95 S N 2.054 117.758 115.700 0.006 0.000 2.556 95 S HA 0.201 4.668 4.470 -0.006 0.000 0.271 95 S C -0.472 174.143 174.600 0.025 0.000 1.135 95 S CA -0.874 57.335 58.200 0.015 0.000 0.858 95 S CB 1.326 64.535 63.200 0.016 0.000 1.114 95 S HN 0.380 nan 8.310 nan 0.000 0.468 96 D N 1.346 121.755 120.400 0.016 0.000 2.346 96 D HA 0.160 4.796 4.640 -0.006 0.000 0.206 96 D C 0.869 177.171 176.300 0.002 0.000 1.001 96 D CA 0.848 54.855 54.000 0.012 0.000 0.871 96 D CB 0.359 41.164 40.800 0.008 0.000 0.943 96 D HN 0.670 nan 8.370 nan 0.000 0.518 97 T N -2.342 112.212 114.554 0.000 0.000 2.887 97 T HA 0.571 4.917 4.350 -0.006 0.000 0.292 97 T C 0.048 174.729 174.700 -0.030 0.000 1.087 97 T CA -1.090 61.001 62.100 -0.015 0.000 1.009 97 T CB 2.525 71.394 68.868 0.001 0.000 1.203 97 T HN -0.332 nan 8.240 nan 0.000 0.518 98 R N 0.732 121.193 120.500 -0.064 0.000 2.560 98 R HA 0.447 4.784 4.340 -0.006 0.000 0.270 98 R C 0.266 176.582 176.300 0.027 0.000 1.074 98 R CA -0.466 55.584 56.100 -0.083 0.000 1.140 98 R CB 0.741 30.933 30.300 -0.180 0.000 1.073 98 R HN 0.879 nan 8.270 nan 0.000 0.527 99 E N -0.130 120.113 120.200 0.070 0.000 2.539 99 E HA 0.082 4.428 4.350 -0.006 0.000 0.215 99 E C -0.240 176.431 176.600 0.118 0.000 0.965 99 E CA -0.053 56.396 56.400 0.081 0.000 1.019 99 E CB 0.742 30.479 29.700 0.062 0.000 1.059 99 E HN 0.434 nan 8.360 nan 0.000 0.496 100 V N -2.387 117.644 119.914 0.196 0.000 3.182 100 V HA 0.575 4.691 4.120 -0.006 0.000 0.308 100 V C -0.326 175.932 176.094 0.273 0.000 1.240 100 V CA -1.187 61.232 62.300 0.199 0.000 1.063 100 V CB 1.779 33.707 31.823 0.176 0.000 1.076 100 V HN -0.094 nan 8.190 nan 0.000 0.446 101 I N 1.868 122.514 120.570 0.127 0.000 2.353 101 I HA 0.470 4.636 4.170 -0.006 0.000 0.293 101 I C -0.861 175.154 176.117 -0.171 0.000 0.992 101 I CA -0.535 60.770 61.300 0.009 0.000 1.268 101 I CB 1.634 39.632 38.000 -0.003 0.000 1.387 101 I HN 0.541 nan 8.210 nan 0.000 0.478 102 L N 7.848 128.748 121.223 -0.538 0.000 2.295 102 L HA 0.475 4.812 4.340 -0.006 0.000 0.281 102 L C -0.421 176.183 176.870 -0.443 0.000 1.018 102 L CA -0.107 54.347 54.840 -0.644 0.000 0.841 102 L CB 0.696 41.946 42.059 -1.349 0.000 1.218 102 L HN 0.585 nan 8.230 nan 0.000 0.424 103 R N 3.074 123.430 120.500 -0.239 0.000 2.480 103 R HA 0.545 4.882 4.340 -0.006 0.000 0.306 103 R C -0.689 175.528 176.300 -0.137 0.000 0.958 103 R CA -0.264 55.735 56.100 -0.168 0.000 0.861 103 R CB 1.255 31.502 30.300 -0.088 0.000 1.171 103 R HN 0.770 nan 8.270 nan 0.000 0.445 104 T N 1.530 115.993 114.554 -0.152 0.000 2.916 104 T HA 0.183 4.529 4.350 -0.006 0.000 0.303 104 T C 0.810 175.456 174.700 -0.091 0.000 1.025 104 T CA -0.432 61.595 62.100 -0.122 0.000 1.142 104 T CB 1.187 69.996 68.868 -0.098 0.000 0.947 104 T HN 0.737 nan 8.240 nan 0.000 0.544 105 R N 1.047 121.485 120.500 -0.103 0.000 2.282 105 R HA 0.213 4.549 4.340 -0.006 0.000 0.195 105 R C 0.977 177.213 176.300 -0.107 0.000 0.909 105 R CA 0.408 56.432 56.100 -0.128 0.000 1.039 105 R CB 0.403 30.568 30.300 -0.224 0.000 1.015 105 R HN 0.918 nan 8.270 nan 0.000 0.513 106 T N -3.463 111.041 114.554 -0.084 0.000 2.696 106 T HA 0.182 4.528 4.350 -0.006 0.000 0.291 106 T C -0.788 173.891 174.700 -0.034 0.000 1.095 106 T CA -0.905 61.159 62.100 -0.060 0.000 1.026 106 T CB 1.633 70.463 68.868 -0.063 0.000 1.390 106 T HN -0.084 nan 8.240 nan 0.000 0.513 107 Q N -0.467 119.322 119.800 -0.019 0.000 2.332 107 Q HA 0.501 4.837 4.340 -0.006 0.000 0.263 107 Q C -1.183 174.825 176.000 0.013 0.000 0.979 107 Q CA -0.318 55.488 55.803 0.005 0.000 0.885 107 Q CB 0.190 28.930 28.738 0.002 0.000 1.218 107 Q HN 0.766 nan 8.270 nan 0.000 0.405 108 C N 2.883 122.214 119.300 0.052 0.000 2.994 108 C HA 0.495 4.951 4.460 -0.006 0.000 0.304 108 C C -0.816 174.251 174.990 0.128 0.000 1.273 108 C CA -0.771 58.281 59.018 0.056 0.000 1.537 108 C CB 1.981 29.720 27.740 -0.001 0.000 2.001 108 C HN 0.835 nan 8.230 nan 0.000 0.471 109 E N 1.660 121.919 120.200 0.098 0.000 2.155 109 E HA 0.620 4.966 4.350 -0.006 0.000 0.264 109 E C -1.618 175.068 176.600 0.144 0.000 0.886 109 E CA -0.138 56.338 56.400 0.126 0.000 0.752 109 E CB 0.970 30.718 29.700 0.079 0.000 1.133 109 E HN 0.539 nan 8.360 nan 0.000 0.414 110 L N 2.420 123.786 121.223 0.238 0.000 2.362 110 L HA 0.628 4.964 4.340 -0.006 0.000 0.275 110 L C -0.323 176.725 176.870 0.297 0.000 0.998 110 L CA -0.989 53.986 54.840 0.225 0.000 0.820 110 L CB 1.953 44.062 42.059 0.083 0.000 1.270 110 L HN 0.486 nan 8.230 nan 0.000 0.415 111 A N 2.933 125.939 122.820 0.310 0.000 2.260 111 A HA 0.596 4.912 4.320 -0.006 0.000 0.314 111 A C -0.288 177.465 177.584 0.280 0.000 1.257 111 A CA -0.451 51.733 52.037 0.245 0.000 0.871 111 A CB 0.424 19.544 19.000 0.200 0.000 1.166 111 A HN 0.798 nan 8.150 nan 0.000 0.522 112 E N 2.036 122.354 120.200 0.197 0.000 2.221 112 E HA 0.801 5.147 4.350 -0.006 0.000 0.268 112 E C -1.079 175.510 176.600 -0.019 0.000 0.933 112 E CA -0.762 55.667 56.400 0.049 0.000 0.809 112 E CB 2.065 31.738 29.700 -0.045 0.000 1.190 112 E HN 0.529 nan 8.360 nan 0.000 0.406 113 I N 1.564 122.078 120.570 -0.092 0.000 2.680 113 I HA 0.190 4.356 4.170 -0.006 0.000 0.291 113 I C -0.871 175.148 176.117 -0.163 0.000 1.244 113 I CA -0.630 60.611 61.300 -0.098 0.000 1.042 113 I CB 2.209 40.155 38.000 -0.089 0.000 1.277 113 I HN 0.873 nan 8.210 nan 0.000 0.423 114 S N 5.391 120.986 115.700 -0.175 0.000 2.572 114 S HA 0.142 4.608 4.470 -0.006 0.000 0.279 114 S C 0.790 175.297 174.600 -0.155 0.000 1.341 114 S CA -0.107 57.949 58.200 -0.240 0.000 1.043 114 S CB 0.630 63.730 63.200 -0.166 0.000 0.887 114 S HN 0.576 nan 8.310 nan 0.000 0.516 115 Y N 1.204 121.425 120.300 -0.131 0.000 2.097 115 Y HA -0.080 4.467 4.550 -0.005 0.000 0.282 115 Y C 2.602 178.397 175.900 -0.175 0.000 1.152 115 Y CA 1.489 59.491 58.100 -0.164 0.000 1.136 115 Y CB -1.258 37.112 38.460 -0.150 0.000 0.975 115 Y HN 0.823 nan 8.280 nan 0.000 0.498 116 E N -0.260 119.961 120.200 0.035 0.000 2.086 116 E HA -0.236 4.110 4.350 -0.006 0.000 0.200 116 E C 2.209 178.767 176.600 -0.070 0.000 1.012 116 E CA 1.324 57.709 56.400 -0.025 0.000 0.812 116 E CB 0.025 29.710 29.700 -0.025 0.000 0.743 116 E HN 0.078 nan 8.360 nan 0.000 0.453 117 R N -0.006 120.442 120.500 -0.086 0.000 2.276 117 R HA -0.035 4.302 4.340 -0.006 0.000 0.203 117 R C 2.031 178.228 176.300 -0.171 0.000 1.017 117 R CA 0.243 56.278 56.100 -0.108 0.000 1.010 117 R CB -0.317 29.927 30.300 -0.094 0.000 0.900 117 R HN 0.230 nan 8.270 nan 0.000 0.469 118 L N 0.940 122.033 121.223 -0.217 0.000 2.034 118 L HA -0.061 4.275 4.340 -0.006 0.000 0.203 118 L C 1.940 178.439 176.870 -0.619 0.000 1.074 118 L CA 1.700 56.289 54.840 -0.417 0.000 0.748 118 L CB -0.409 41.396 42.059 -0.423 0.000 0.905 118 L HN 0.050 nan 8.230 nan 0.000 0.439 119 Q N -0.921 118.615 119.800 -0.440 0.000 2.226 119 Q HA -0.225 4.112 4.340 -0.006 0.000 0.204 119 Q C 2.102 178.066 176.000 -0.060 0.000 0.975 119 Q CA 1.473 57.146 55.803 -0.217 0.000 0.866 119 Q CB -0.145 28.538 28.738 -0.092 0.000 0.915 119 Q HN 0.663 nan 8.270 nan 0.000 0.440 120 Q N 0.249 119.991 119.800 -0.095 0.000 2.119 120 Q HA -0.071 4.265 4.340 -0.006 0.000 0.201 120 Q C 2.026 178.001 176.000 -0.041 0.000 0.972 120 Q CA 0.814 56.588 55.803 -0.049 0.000 0.847 120 Q CB 0.085 28.788 28.738 -0.058 0.000 0.903 120 Q HN 0.393 nan 8.270 nan 0.000 0.433 121 L N -0.628 120.535 121.223 -0.100 0.000 2.240 121 L HA -0.047 4.289 4.340 -0.006 0.000 0.211 121 L C 1.948 178.881 176.870 0.104 0.000 1.106 121 L CA 0.687 55.473 54.840 -0.090 0.000 0.793 121 L CB -0.197 41.716 42.059 -0.244 0.000 0.927 121 L HN 0.271 nan 8.230 nan 0.000 0.446 122 F N -0.356 119.565 119.950 -0.049 0.000 2.451 122 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 122 F C 2.154 177.936 175.800 -0.030 0.000 1.101 122 F CA 0.111 58.091 58.000 -0.034 0.000 1.436 122 F CB 0.291 39.267 39.000 -0.041 0.000 1.074 122 F HN 0.221 nan 8.300 nan 0.000 0.553 123 Q N -0.243 119.650 119.800 0.154 0.000 2.282 123 Q HA 0.088 4.424 4.340 -0.006 0.000 0.206 123 Q C 0.953 176.981 176.000 0.048 0.000 0.878 123 Q CA 0.483 56.332 55.803 0.076 0.000 0.944 123 Q CB 0.525 29.295 28.738 0.052 0.000 1.100 123 Q HN 0.411 nan 8.270 nan 0.000 0.509 124 T N -2.876 111.708 114.554 0.050 0.000 1.672 124 T HA 0.071 4.417 4.350 -0.006 0.000 0.180 124 T C 1.410 176.135 174.700 0.042 0.000 0.699 124 T CA 0.365 62.484 62.100 0.033 0.000 1.153 124 T CB -0.548 68.329 68.868 0.015 0.000 3.217 124 T HN 0.033 nan 8.240 nan 0.000 0.426 125 S N 0.465 116.189 115.700 0.039 0.000 2.584 125 S HA 0.026 4.492 4.470 -0.006 0.000 0.240 125 S C 1.231 175.878 174.600 0.079 0.000 0.975 125 S CA 0.510 58.748 58.200 0.063 0.000 0.949 125 S CB -0.611 62.648 63.200 0.098 0.000 0.761 125 S HN 0.338 nan 8.310 nan 0.000 0.536 126 L N 0.687 121.960 121.223 0.083 0.000 2.766 126 L HA 0.425 4.761 4.340 -0.006 0.000 0.242 126 L C 2.257 179.195 176.870 0.114 0.000 1.136 126 L CA 0.307 55.233 54.840 0.142 0.000 0.933 126 L CB -0.443 41.754 42.059 0.229 0.000 1.241 126 L HN 0.347 nan 8.230 nan 0.000 0.522 127 S N 1.225 116.968 115.700 0.072 0.000 2.380 127 S HA -0.145 4.321 4.470 -0.006 0.000 0.229 127 S C -0.419 174.155 174.600 -0.044 0.000 1.043 127 S CA 2.036 60.239 58.200 0.005 0.000 1.038 127 S CB -0.533 62.675 63.200 0.013 0.000 0.872 127 S HN 0.261 nan 8.310 nan 0.000 0.456 128 P HA 0.055 nan 4.420 nan 0.000 0.223 128 P C 0.440 177.721 177.300 -0.031 0.000 1.151 128 P CA 0.903 63.991 63.100 -0.020 0.000 0.787 128 P CB -0.046 31.658 31.700 0.006 0.000 0.788 129 D N -1.092 119.297 120.400 -0.018 0.000 2.346 129 D HA 0.078 4.714 4.640 -0.006 0.000 0.206 129 D C 1.938 178.157 176.300 -0.135 0.000 1.001 129 D CA 0.524 54.516 54.000 -0.013 0.000 0.871 129 D CB -0.476 40.375 40.800 0.085 0.000 0.943 129 D HN -0.005 nan 8.370 nan 0.000 0.518 130 A N 2.129 124.766 122.820 -0.305 0.000 1.884 130 A HA -0.179 4.137 4.320 -0.006 0.000 0.219 130 A C -0.169 177.165 177.584 -0.416 0.000 1.197 130 A CA 1.633 53.246 52.037 -0.706 0.000 0.637 130 A CB -1.609 16.947 19.000 -0.741 0.000 0.827 130 A HN 0.183 nan 8.150 nan 0.000 0.450 131 P HA -0.171 nan 4.420 nan 0.000 0.214 131 P C 1.623 178.888 177.300 -0.058 0.000 1.163 131 P CA 1.594 64.618 63.100 -0.127 0.000 0.889 131 P CB -0.146 31.494 31.700 -0.099 0.000 0.790 132 R N -1.073 119.400 120.500 -0.045 0.000 2.115 132 R HA -0.068 4.268 4.340 -0.006 0.000 0.230 132 R C 2.165 178.492 176.300 0.045 0.000 1.111 132 R CA 1.012 57.132 56.100 0.034 0.000 0.976 132 R CB -0.657 29.664 30.300 0.034 0.000 0.870 132 R HN 0.186 nan 8.270 nan 0.000 0.445 133 I N 0.980 121.519 120.570 -0.052 0.000 2.133 133 I HA -0.263 3.903 4.170 -0.006 0.000 0.238 133 I C 2.362 178.410 176.117 -0.115 0.000 1.074 133 I CA 1.472 62.712 61.300 -0.101 0.000 1.342 133 I CB -1.168 36.772 38.000 -0.100 0.000 1.053 133 I HN 0.185 nan 8.210 nan 0.000 0.404 134 L N -0.335 120.826 121.223 -0.104 0.000 2.043 134 L HA -0.296 4.041 4.340 -0.006 0.000 0.212 134 L C 2.780 179.669 176.870 0.031 0.000 1.075 134 L CA 1.708 56.540 54.840 -0.014 0.000 0.752 134 L CB -0.946 41.100 42.059 -0.023 0.000 0.891 134 L HN 0.208 nan 8.230 nan 0.000 0.432 135 Y N 0.575 120.843 120.300 -0.054 0.000 2.200 135 Y HA -0.247 4.300 4.550 -0.006 0.000 0.290 135 Y C 2.482 178.377 175.900 -0.009 0.000 1.137 135 Y CA 1.166 59.249 58.100 -0.028 0.000 1.163 135 Y CB -0.308 38.136 38.460 -0.025 0.000 0.988 135 Y HN 0.099 nan 8.280 nan 0.000 0.518 136 A N 0.516 123.335 122.820 -0.002 0.000 1.883 136 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 136 A C 2.303 179.847 177.584 -0.067 0.000 1.186 136 A CA 2.073 54.099 52.037 -0.017 0.000 0.624 136 A CB -1.179 17.908 19.000 0.144 0.000 0.822 136 A HN 0.565 nan 8.150 nan 0.000 0.444 137 I N -0.328 120.175 120.570 -0.112 0.000 2.286 137 I HA -0.203 3.963 4.170 -0.006 0.000 0.248 137 I C 2.654 178.698 176.117 -0.120 0.000 1.115 137 I CA 0.997 62.237 61.300 -0.099 0.000 1.392 137 I CB -0.627 37.313 38.000 -0.099 0.000 1.065 137 I HN 0.418 nan 8.210 nan 0.000 0.418 138 G N 0.637 109.332 108.800 -0.176 0.000 2.421 138 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.216 138 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.216 138 G C 1.720 176.472 174.900 -0.247 0.000 1.171 138 G CA 0.829 45.792 45.100 -0.228 0.000 0.775 138 G HN 0.232 nan 8.290 nan 0.000 0.543 139 V N 0.630 120.345 119.914 -0.333 0.000 2.332 139 V HA -0.279 3.837 4.120 -0.006 0.000 0.248 139 V C 2.934 178.965 176.094 -0.104 0.000 1.055 139 V CA 2.369 64.519 62.300 -0.250 0.000 1.038 139 V CB -0.585 31.086 31.823 -0.253 0.000 0.651 139 V HN 0.462 nan 8.190 nan 0.000 0.450 140 Q N -0.762 119.003 119.800 -0.058 0.000 2.123 140 Q HA -0.094 4.242 4.340 -0.006 0.000 0.199 140 Q C 2.320 178.307 176.000 -0.022 0.000 0.966 140 Q CA 1.277 57.083 55.803 0.004 0.000 0.845 140 Q CB -0.176 28.597 28.738 0.058 0.000 0.907 140 Q HN 0.542 nan 8.270 nan 0.000 0.439 141 L N 0.108 121.285 121.223 -0.077 0.000 2.083 141 L HA -0.173 4.163 4.340 -0.006 0.000 0.209 141 L C 2.401 179.227 176.870 -0.074 0.000 1.083 141 L CA 0.865 55.644 54.840 -0.101 0.000 0.752 141 L CB -0.271 41.669 42.059 -0.198 0.000 0.899 141 L HN 0.143 nan 8.230 nan 0.000 0.433 142 S N -0.341 115.310 115.700 -0.081 0.000 2.382 142 S HA -0.165 4.301 4.470 -0.006 0.000 0.228 142 S C 1.917 176.504 174.600 -0.022 0.000 1.027 142 S CA 1.192 59.357 58.200 -0.059 0.000 0.991 142 S CB -0.060 63.097 63.200 -0.072 0.000 0.823 142 S HN 0.359 nan 8.310 nan 0.000 0.469 143 K N 0.878 121.276 120.400 -0.002 0.000 2.057 143 K HA 0.028 4.344 4.320 -0.006 0.000 0.206 143 K C 2.372 179.003 176.600 0.051 0.000 1.050 143 K CA 0.897 57.201 56.287 0.029 0.000 0.935 143 K CB -0.105 32.428 32.500 0.055 0.000 0.715 143 K HN 0.209 nan 8.250 nan 0.000 0.439 144 R N 0.526 121.071 120.500 0.074 0.000 2.092 144 R HA -0.090 4.247 4.340 -0.006 0.000 0.231 144 R C 2.288 178.616 176.300 0.046 0.000 1.119 144 R CA 0.795 56.956 56.100 0.102 0.000 0.970 144 R CB -0.350 30.023 30.300 0.121 0.000 0.864 144 R HN 0.084 nan 8.270 nan 0.000 0.440 145 L N 1.039 122.270 121.223 0.014 0.000 2.017 145 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 145 L C 2.013 178.885 176.870 0.003 0.000 1.073 145 L CA 1.540 56.379 54.840 -0.002 0.000 0.745 145 L CB -0.666 41.379 42.059 -0.023 0.000 0.894 145 L HN 0.130 nan 8.230 nan 0.000 0.432 146 L N -0.326 120.899 121.223 0.003 0.000 2.017 146 L HA -0.202 4.134 4.340 -0.006 0.000 0.208 146 L C 2.063 178.937 176.870 0.006 0.000 1.073 146 L CA 2.006 56.849 54.840 0.004 0.000 0.745 146 L CB -1.099 40.962 42.059 0.003 0.000 0.894 146 L HN 0.315 nan 8.230 nan 0.000 0.432 147 D N -0.996 119.409 120.400 0.009 0.000 2.117 147 D HA -0.148 4.489 4.640 -0.006 0.000 0.197 147 D C 2.061 178.359 176.300 -0.004 0.000 0.987 147 D CA 1.915 55.914 54.000 -0.001 0.000 0.829 147 D CB -0.275 40.522 40.800 -0.004 0.000 0.961 147 D HN 0.411 nan 8.370 nan 0.000 0.460 148 T N -0.083 114.476 114.554 0.007 0.000 2.857 148 T HA -0.074 4.272 4.350 -0.006 0.000 0.266 148 T C 2.004 176.705 174.700 0.001 0.000 1.048 148 T CA 1.319 63.421 62.100 0.003 0.000 1.139 148 T CB -0.442 68.434 68.868 0.013 0.000 0.874 148 T HN 0.109 nan 8.240 nan 0.000 0.455 149 T N 1.984 116.541 114.554 0.005 0.000 2.720 149 T HA -0.087 4.259 4.350 -0.006 0.000 0.268 149 T C 2.158 176.868 174.700 0.016 0.000 1.037 149 T CA 1.088 63.194 62.100 0.010 0.000 1.144 149 T CB -0.164 68.710 68.868 0.011 0.000 0.864 149 T HN 0.360 nan 8.240 nan 0.000 0.444 150 R N 0.627 121.134 120.500 0.012 0.000 2.092 150 R HA 0.039 4.375 4.340 -0.006 0.000 0.231 150 R C 2.581 178.889 176.300 0.013 0.000 1.119 150 R CA 1.054 57.164 56.100 0.017 0.000 0.970 150 R CB -0.114 30.191 30.300 0.008 0.000 0.864 150 R HN 0.292 nan 8.270 nan 0.000 0.440 151 K N 0.473 120.870 120.400 -0.004 0.000 2.026 151 K HA -0.106 4.210 4.320 -0.006 0.000 0.208 151 K C 2.082 178.672 176.600 -0.017 0.000 1.048 151 K CA 1.370 57.648 56.287 -0.016 0.000 0.929 151 K CB -0.096 32.386 32.500 -0.030 0.000 0.713 151 K HN 0.155 nan 8.250 nan 0.000 0.439 152 A N 0.412 123.223 122.820 -0.015 0.000 1.908 152 A HA -0.200 4.117 4.320 -0.006 0.000 0.218 152 A C 2.158 179.720 177.584 -0.036 0.000 1.181 152 A CA 2.233 54.252 52.037 -0.031 0.000 0.627 152 A CB -0.896 18.092 19.000 -0.020 0.000 0.818 152 A HN 0.406 nan 8.150 nan 0.000 0.445 153 S N -0.786 114.930 115.700 0.026 0.000 2.370 153 S HA -0.193 4.274 4.470 -0.006 0.000 0.226 153 S C 2.209 176.874 174.600 0.108 0.000 1.033 153 S CA 1.533 59.803 58.200 0.117 0.000 1.011 153 S CB -0.328 62.965 63.200 0.154 0.000 0.852 153 S HN 0.628 nan 8.310 nan 0.000 0.457 154 R N 0.238 120.771 120.500 0.055 0.000 2.075 154 R HA 0.081 4.417 4.340 -0.006 0.000 0.232 154 R C 2.272 178.562 176.300 -0.017 0.000 1.126 154 R CA 1.303 57.428 56.100 0.042 0.000 0.963 154 R CB -0.502 29.811 30.300 0.022 0.000 0.858 154 R HN 0.417 nan 8.270 nan 0.000 0.435 155 L N 0.142 121.330 121.223 -0.057 0.000 2.362 155 L HA -0.084 4.252 4.340 -0.006 0.000 0.219 155 L C 2.350 179.121 176.870 -0.165 0.000 1.134 155 L CA 0.686 55.474 54.840 -0.087 0.000 0.807 155 L CB -0.316 41.697 42.059 -0.077 0.000 0.927 155 L HN 0.240 nan 8.230 nan 0.000 0.447 156 A N -0.776 121.871 122.820 -0.288 0.000 1.924 156 A HA 0.053 4.369 4.320 -0.006 0.000 0.211 156 A C 1.602 178.763 177.584 -0.705 0.000 1.198 156 A CA 0.735 52.408 52.037 -0.607 0.000 0.657 156 A CB -0.134 18.268 19.000 -0.996 0.000 0.852 156 A HN 0.324 nan 8.150 nan 0.000 0.454 157 F N -0.627 119.319 119.950 -0.006 0.000 2.727 157 F HA 0.437 4.960 4.527 -0.007 0.000 0.302 157 F C 0.373 176.170 175.800 -0.005 0.000 1.107 157 F CA -0.333 57.664 58.000 -0.006 0.000 1.277 157 F CB 0.140 39.137 39.000 -0.005 0.000 1.079 157 F HN -0.082 nan 8.300 nan 0.000 0.594 158 L N 1.005 122.301 121.223 0.122 0.000 2.334 158 L HA 0.359 4.695 4.340 -0.006 0.000 0.275 158 L C -0.351 176.539 176.870 0.033 0.000 1.036 158 L CA -1.157 53.728 54.840 0.076 0.000 0.807 158 L CB 1.288 43.385 42.059 0.063 0.000 1.231 158 L HN 0.081 nan 8.230 nan 0.000 0.438 159 D N 0.497 120.914 120.400 0.028 0.000 2.358 159 D HA 0.224 4.860 4.640 -0.006 0.000 0.244 159 D C 0.963 177.264 176.300 0.003 0.000 1.163 159 D CA -0.776 53.231 54.000 0.012 0.000 0.945 159 D CB 1.094 41.902 40.800 0.013 0.000 1.152 159 D HN 0.169 nan 8.370 nan 0.000 0.451 160 V N 0.991 120.901 119.914 -0.006 0.000 2.215 160 V HA -0.364 3.752 4.120 -0.006 0.000 0.249 160 V C 2.737 178.824 176.094 -0.011 0.000 1.054 160 V CA 2.892 65.185 62.300 -0.012 0.000 1.012 160 V CB -1.774 30.040 31.823 -0.015 0.000 0.639 160 V HN 0.970 nan 8.190 nan 0.000 0.448 161 T N -1.401 113.147 114.554 -0.010 0.000 2.685 161 T HA -0.387 3.959 4.350 -0.006 0.000 0.268 161 T C 1.794 176.492 174.700 -0.004 0.000 1.034 161 T CA 2.103 64.196 62.100 -0.011 0.000 1.149 161 T CB -0.759 68.104 68.868 -0.008 0.000 0.860 161 T HN 0.589 nan 8.240 nan 0.000 0.449 162 D N 1.607 122.010 120.400 0.005 0.000 2.092 162 D HA -0.166 4.470 4.640 -0.006 0.000 0.193 162 D C 2.436 178.744 176.300 0.015 0.000 0.994 162 D CA 1.355 55.364 54.000 0.015 0.000 0.828 162 D CB -0.214 40.599 40.800 0.022 0.000 0.963 162 D HN 0.526 nan 8.370 nan 0.000 0.450 163 R N 0.113 120.617 120.500 0.006 0.000 2.081 163 R HA -0.070 4.266 4.340 -0.006 0.000 0.235 163 R C 2.738 179.033 176.300 -0.008 0.000 1.131 163 R CA 0.941 57.042 56.100 0.001 0.000 0.960 163 R CB -0.369 29.926 30.300 -0.009 0.000 0.856 163 R HN 0.355 nan 8.270 nan 0.000 0.436 164 I N 0.616 121.175 120.570 -0.017 0.000 2.226 164 I HA -0.257 3.909 4.170 -0.006 0.000 0.245 164 I C 2.395 178.488 176.117 -0.040 0.000 1.100 164 I CA 1.180 62.461 61.300 -0.032 0.000 1.374 164 I CB -0.391 37.586 38.000 -0.039 0.000 1.057 164 I HN -0.039 nan 8.210 nan 0.000 0.413 165 V N 0.909 120.809 119.914 -0.024 0.000 2.255 165 V HA -0.297 3.819 4.120 -0.006 0.000 0.247 165 V C 2.614 178.728 176.094 0.034 0.000 1.051 165 V CA 1.909 64.196 62.300 -0.022 0.000 1.018 165 V CB -0.755 31.089 31.823 0.035 0.000 0.641 165 V HN 0.369 nan 8.190 nan 0.000 0.445 166 R N -0.354 120.189 120.500 0.071 0.000 2.096 166 R HA -0.174 4.162 4.340 -0.006 0.000 0.240 166 R C 2.368 178.707 176.300 0.064 0.000 1.139 166 R CA 2.077 58.236 56.100 0.098 0.000 0.952 166 R CB -0.741 29.590 30.300 0.051 0.000 0.854 166 R HN 0.498 nan 8.270 nan 0.000 0.436 167 T N 1.322 115.881 114.554 0.009 0.000 2.915 167 T HA -0.031 4.315 4.350 -0.006 0.000 0.269 167 T C 1.788 176.471 174.700 -0.029 0.000 1.071 167 T CA 0.740 62.832 62.100 -0.014 0.000 1.132 167 T CB -0.019 68.830 68.868 -0.033 0.000 0.878 167 T HN 0.135 nan 8.240 nan 0.000 0.479 168 L N 0.036 121.211 121.223 -0.080 0.000 2.093 168 L HA -0.089 4.247 4.340 -0.006 0.000 0.208 168 L C 2.667 179.443 176.870 -0.158 0.000 1.085 168 L CA 1.127 55.875 54.840 -0.153 0.000 0.755 168 L CB -0.429 41.473 42.059 -0.261 0.000 0.904 168 L HN 0.343 nan 8.230 nan 0.000 0.435 169 H N -1.383 117.681 119.070 -0.010 0.000 2.470 169 H HA -0.130 4.422 4.556 -0.006 0.000 0.289 169 H C 1.615 176.942 175.328 -0.002 0.000 1.033 169 H CA 1.388 57.433 56.048 -0.004 0.000 1.331 169 H CB 0.050 29.810 29.762 -0.003 0.000 1.414 169 H HN 0.353 nan 8.280 nan 0.000 0.545 170 D N 0.565 121.025 120.400 0.099 0.000 2.144 170 D HA -0.081 4.555 4.640 -0.006 0.000 0.200 170 D C 2.172 178.497 176.300 0.041 0.000 0.978 170 D CA 0.458 54.489 54.000 0.052 0.000 0.833 170 D CB -0.008 40.802 40.800 0.017 0.000 0.961 170 D HN 0.224 nan 8.370 nan 0.000 0.470 171 L N -0.327 120.917 121.223 0.034 0.000 2.240 171 L HA -0.014 4.322 4.340 -0.006 0.000 0.211 171 L C 2.351 179.239 176.870 0.031 0.000 1.106 171 L CA 0.475 55.336 54.840 0.035 0.000 0.793 171 L CB -0.211 41.865 42.059 0.028 0.000 0.927 171 L HN -0.051 nan 8.230 nan 0.000 0.446 172 S N 0.110 115.832 115.700 0.037 0.000 2.442 172 S HA -0.177 4.290 4.470 -0.006 0.000 0.236 172 S C 2.135 176.765 174.600 0.050 0.000 1.007 172 S CA 1.666 59.895 58.200 0.048 0.000 0.965 172 S CB -0.270 62.981 63.200 0.085 0.000 0.773 172 S HN 0.563 nan 8.310 nan 0.000 0.504 173 K N 0.816 121.245 120.400 0.048 0.000 2.374 173 K HA 0.461 4.777 4.320 -0.006 0.000 0.196 173 K C 0.464 177.081 176.600 0.028 0.000 1.023 173 K CA 0.768 57.077 56.287 0.038 0.000 1.103 173 K CB -0.907 31.615 32.500 0.036 0.000 0.848 173 K HN 0.613 nan 8.250 nan 0.000 0.528 174 E N 1.524 121.741 120.200 0.028 0.000 2.338 174 E HA 0.351 4.697 4.350 -0.006 0.000 0.272 174 E C -1.845 174.762 176.600 0.012 0.000 1.029 174 E CA -1.628 54.784 56.400 0.021 0.000 0.872 174 E CB 0.357 30.072 29.700 0.025 0.000 1.015 174 E HN 0.210 nan 8.360 nan 0.000 0.417 175 P HA -0.160 nan 4.420 nan 0.000 0.219 175 P C 1.489 178.788 177.300 -0.001 0.000 1.144 175 P CA 2.113 65.215 63.100 0.004 0.000 0.806 175 P CB 0.297 31.997 31.700 -0.000 0.000 0.771 176 E N 0.123 120.317 120.200 -0.010 0.000 2.072 176 E HA 0.065 4.412 4.350 -0.006 0.000 0.190 176 E C 1.345 177.944 176.600 -0.001 0.000 0.982 176 E CA 0.669 57.059 56.400 -0.016 0.000 0.803 176 E CB -1.518 28.160 29.700 -0.037 0.000 0.755 176 E HN 0.344 nan 8.360 nan 0.000 0.453 177 A N 0.193 123.017 122.820 0.008 0.000 2.547 177 A HA 0.246 4.562 4.320 -0.006 0.000 0.269 177 A C 0.446 178.047 177.584 0.029 0.000 1.041 177 A CA 0.665 52.714 52.037 0.021 0.000 0.855 177 A CB -0.774 18.243 19.000 0.028 0.000 0.934 177 A HN 0.495 nan 8.150 nan 0.000 0.521 178 M N 4.128 123.751 119.600 0.038 0.000 2.069 178 M HA 0.249 4.725 4.480 -0.006 0.000 0.349 178 M C 0.432 176.775 176.300 0.072 0.000 1.194 178 M CA 0.405 55.732 55.300 0.044 0.000 1.081 178 M CB 0.472 33.098 32.600 0.042 0.000 1.500 178 M HN 0.658 nan 8.290 nan 0.000 0.438 179 S N 3.286 119.022 115.700 0.061 0.000 2.553 179 S HA -0.030 4.437 4.470 -0.006 0.000 0.293 179 S C -0.276 174.393 174.600 0.114 0.000 1.296 179 S CA 0.226 58.474 58.200 0.080 0.000 1.046 179 S CB -0.054 63.175 63.200 0.048 0.000 0.810 179 S HN 0.676 nan 8.310 nan 0.000 0.505 180 H N 1.440 120.530 119.070 0.033 0.000 2.895 180 H HA 0.292 4.844 4.556 -0.006 0.000 0.373 180 H C -2.296 173.049 175.328 0.028 0.000 1.174 180 H CA -1.864 54.205 56.048 0.035 0.000 1.144 180 H CB 1.862 31.658 29.762 0.057 0.000 1.793 180 H HN 0.274 nan 8.280 nan 0.000 0.551 181 P HA -0.108 nan 4.420 nan 0.000 0.219 181 P C 1.121 178.509 177.300 0.147 0.000 1.146 181 P CA 1.027 64.176 63.100 0.083 0.000 0.808 181 P CB 0.586 32.284 31.700 -0.003 0.000 0.779 182 Q N -1.819 118.163 119.800 0.304 0.000 2.165 182 Q HA 0.173 4.509 4.340 -0.006 0.000 0.197 182 Q C 1.603 177.676 176.000 0.121 0.000 0.952 182 Q CA 1.690 57.550 55.803 0.095 0.000 0.848 182 Q CB -0.226 28.524 28.738 0.020 0.000 0.931 182 Q HN 0.283 nan 8.270 nan 0.000 0.470 183 G N -1.083 107.827 108.800 0.182 0.000 3.353 183 G HA2 0.126 4.083 3.960 -0.006 0.000 0.127 183 G HA3 0.126 4.083 3.960 -0.006 0.000 0.127 183 G C -0.706 174.283 174.900 0.149 0.000 1.167 183 G CA 0.099 45.293 45.100 0.156 0.000 1.459 183 G HN 0.100 nan 8.290 nan 0.000 0.702 184 T N 0.672 115.298 114.554 0.120 0.000 2.993 184 T HA 0.522 4.868 4.350 -0.006 0.000 0.312 184 T C -1.469 173.274 174.700 0.070 0.000 1.115 184 T CA -0.351 61.813 62.100 0.106 0.000 1.027 184 T CB 2.234 71.145 68.868 0.072 0.000 1.116 184 T HN 0.454 nan 8.240 nan 0.000 0.464 185 Q N 3.433 123.299 119.800 0.110 0.000 2.390 185 Q HA 0.501 4.837 4.340 -0.006 0.000 0.249 185 Q C -1.455 174.569 176.000 0.040 0.000 0.996 185 Q CA -0.246 55.606 55.803 0.083 0.000 0.899 185 Q CB -0.098 28.755 28.738 0.192 0.000 1.216 185 Q HN 0.590 nan 8.270 nan 0.000 0.465 186 L N 4.389 125.614 121.223 0.003 0.000 2.294 186 L HA 0.530 4.867 4.340 -0.006 0.000 0.283 186 L C 0.151 177.010 176.870 -0.019 0.000 1.015 186 L CA -0.711 54.124 54.840 -0.009 0.000 0.831 186 L CB 1.348 43.393 42.059 -0.023 0.000 1.217 186 L HN 0.502 nan 8.230 nan 0.000 0.420 187 R N 3.503 123.994 120.500 -0.016 0.000 2.351 187 R HA 0.426 4.762 4.340 -0.006 0.000 0.321 187 R C -1.388 174.892 176.300 -0.033 0.000 1.182 187 R CA -0.121 55.965 56.100 -0.024 0.000 1.011 187 R CB 0.280 30.566 30.300 -0.023 0.000 1.048 187 R HN 0.446 nan 8.270 nan 0.000 0.490 188 V N 4.479 124.374 119.914 -0.032 0.000 2.488 188 V HA 0.161 4.277 4.120 -0.006 0.000 0.293 188 V C -0.214 175.862 176.094 -0.029 0.000 1.027 188 V CA -0.901 61.384 62.300 -0.025 0.000 0.862 188 V CB 1.841 33.657 31.823 -0.012 0.000 1.008 188 V HN 0.902 nan 8.190 nan 0.000 0.428 189 S N 4.037 119.722 115.700 -0.025 0.000 2.573 189 S HA 0.181 4.648 4.470 -0.006 0.000 0.277 189 S C 1.166 175.751 174.600 -0.025 0.000 1.346 189 S CA -0.149 58.035 58.200 -0.026 0.000 1.034 189 S CB 0.982 64.169 63.200 -0.023 0.000 0.879 189 S HN 0.803 nan 8.310 nan 0.000 0.528 190 R N 1.323 121.805 120.500 -0.031 0.000 2.127 190 R HA -0.183 4.153 4.340 -0.006 0.000 0.238 190 R C 2.219 178.506 176.300 -0.022 0.000 1.134 190 R CA 1.907 57.989 56.100 -0.031 0.000 0.975 190 R CB -0.410 29.869 30.300 -0.035 0.000 0.865 190 R HN 0.854 nan 8.270 nan 0.000 0.447 191 Q N -0.153 119.637 119.800 -0.017 0.000 2.020 191 Q HA -0.152 4.184 4.340 -0.006 0.000 0.202 191 Q C 2.025 178.023 176.000 -0.003 0.000 0.982 191 Q CA 1.491 57.288 55.803 -0.011 0.000 0.838 191 Q CB -0.037 28.696 28.738 -0.009 0.000 0.899 191 Q HN 0.285 nan 8.270 nan 0.000 0.423 192 E N 0.520 120.723 120.200 0.004 0.000 2.110 192 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 192 E C 1.980 178.592 176.600 0.020 0.000 0.988 192 E CA 0.631 57.047 56.400 0.026 0.000 0.804 192 E CB -0.124 29.604 29.700 0.046 0.000 0.745 192 E HN 0.189 nan 8.360 nan 0.000 0.458 193 L N 0.824 122.047 121.223 0.001 0.000 2.017 193 L HA -0.127 4.209 4.340 -0.006 0.000 0.208 193 L C 2.229 179.088 176.870 -0.018 0.000 1.073 193 L CA 2.118 56.951 54.840 -0.012 0.000 0.745 193 L CB -0.768 41.275 42.059 -0.026 0.000 0.894 193 L HN 0.044 nan 8.230 nan 0.000 0.432 194 A N -0.930 121.880 122.820 -0.018 0.000 1.972 194 A HA -0.193 4.123 4.320 -0.006 0.000 0.219 194 A C 2.401 179.974 177.584 -0.018 0.000 1.169 194 A CA 1.581 53.606 52.037 -0.019 0.000 0.635 194 A CB -0.518 18.471 19.000 -0.018 0.000 0.810 194 A HN 0.484 nan 8.150 nan 0.000 0.446 195 R N -0.949 119.544 120.500 -0.012 0.000 2.193 195 R HA 0.153 4.489 4.340 -0.006 0.000 0.213 195 R C 1.797 178.080 176.300 -0.028 0.000 1.055 195 R CA 0.672 56.764 56.100 -0.012 0.000 0.995 195 R CB -0.252 30.050 30.300 0.003 0.000 0.893 195 R HN 0.495 nan 8.270 nan 0.000 0.459 196 L N 0.174 121.377 121.223 -0.034 0.000 2.068 196 L HA -0.078 4.258 4.340 -0.006 0.000 0.204 196 L C 2.149 178.983 176.870 -0.061 0.000 1.076 196 L CA 0.875 55.675 54.840 -0.066 0.000 0.753 196 L CB -0.136 41.886 42.059 -0.062 0.000 0.910 196 L HN 0.086 nan 8.230 nan 0.000 0.439 197 V N -3.383 116.505 119.914 -0.043 0.000 3.649 197 V HA 0.395 4.512 4.120 -0.006 0.000 0.275 197 V C 1.064 177.137 176.094 -0.035 0.000 1.281 197 V CA 0.284 62.561 62.300 -0.039 0.000 1.143 197 V CB -0.544 31.260 31.823 -0.032 0.000 0.892 197 V HN 0.495 nan 8.190 nan 0.000 0.441 198 G N 0.810 109.590 108.800 -0.033 0.000 2.368 198 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.290 198 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.290 198 G C -0.041 174.844 174.900 -0.026 0.000 1.098 198 G CA 0.375 45.457 45.100 -0.029 0.000 1.073 198 G HN 1.819 nan 8.290 nan 0.000 0.511 199 C N -1.126 118.160 119.300 -0.023 0.000 3.236 199 C HA 0.955 5.411 4.460 -0.006 0.000 0.312 199 C C 0.880 175.858 174.990 -0.019 0.000 1.374 199 C CA -0.202 58.803 59.018 -0.021 0.000 1.455 199 C CB 1.448 29.174 27.740 -0.022 0.000 1.834 199 C HN 1.848 nan 8.230 nan 0.000 0.460 200 S N 0.815 116.504 115.700 -0.017 0.000 2.572 200 S HA 0.176 4.642 4.470 -0.006 0.000 0.279 200 S C 1.131 175.721 174.600 -0.017 0.000 1.341 200 S CA 0.201 58.392 58.200 -0.015 0.000 1.043 200 S CB 0.509 63.701 63.200 -0.014 0.000 0.887 200 S HN 1.170 nan 8.310 nan 0.000 0.516 201 R N 1.873 122.363 120.500 -0.015 0.000 2.139 201 R HA -0.190 4.146 4.340 -0.006 0.000 0.243 201 R C 1.879 178.167 176.300 -0.020 0.000 1.145 201 R CA 2.014 58.104 56.100 -0.017 0.000 0.976 201 R CB -0.385 29.906 30.300 -0.015 0.000 0.866 201 R HN 0.928 nan 8.270 nan 0.000 0.449 202 E N 0.382 120.571 120.200 -0.018 0.000 2.016 202 E HA -0.233 4.114 4.350 -0.006 0.000 0.190 202 E C 2.051 178.639 176.600 -0.021 0.000 0.985 202 E CA 0.736 57.125 56.400 -0.019 0.000 0.802 202 E CB -0.586 29.105 29.700 -0.016 0.000 0.762 202 E HN 0.259 nan 8.360 nan 0.000 0.448 203 M N 1.617 121.205 119.600 -0.019 0.000 2.106 203 M HA -0.117 4.359 4.480 -0.006 0.000 0.259 203 M C 2.377 178.663 176.300 -0.025 0.000 1.068 203 M CA 1.908 57.196 55.300 -0.020 0.000 1.100 203 M CB -1.158 31.430 32.600 -0.019 0.000 1.351 203 M HN 0.240 nan 8.290 nan 0.000 0.404 204 A N -0.723 122.081 122.820 -0.026 0.000 1.978 204 A HA -0.068 4.249 4.320 -0.006 0.000 0.220 204 A C 2.321 179.883 177.584 -0.037 0.000 1.170 204 A CA 1.981 53.999 52.037 -0.031 0.000 0.636 204 A CB -1.375 17.607 19.000 -0.030 0.000 0.810 204 A HN 0.589 nan 8.150 nan 0.000 0.448 205 G N -0.801 107.978 108.800 -0.035 0.000 2.394 205 G HA2 -0.204 3.753 3.960 -0.006 0.000 0.214 205 G HA3 -0.204 3.753 3.960 -0.006 0.000 0.214 205 G C 1.677 176.553 174.900 -0.040 0.000 1.176 205 G CA 0.825 45.901 45.100 -0.040 0.000 0.786 205 G HN 0.551 nan 8.290 nan 0.000 0.533 206 R N 0.033 120.514 120.500 -0.032 0.000 2.117 206 R HA -0.086 4.250 4.340 -0.006 0.000 0.243 206 R C 2.344 178.625 176.300 -0.032 0.000 1.143 206 R CA 1.624 57.707 56.100 -0.028 0.000 0.968 206 R CB -0.245 30.042 30.300 -0.022 0.000 0.863 206 R HN 0.300 nan 8.270 nan 0.000 0.444 207 V N 0.693 120.586 119.914 -0.035 0.000 2.788 207 V HA -0.122 3.994 4.120 -0.006 0.000 0.251 207 V C 2.208 178.271 176.094 -0.052 0.000 1.068 207 V CA 0.975 63.252 62.300 -0.038 0.000 1.090 207 V CB -0.147 31.655 31.823 -0.036 0.000 0.710 207 V HN 0.333 nan 8.190 nan 0.000 0.467 208 L N -0.150 121.037 121.223 -0.061 0.000 2.156 208 L HA -0.121 4.216 4.340 -0.006 0.000 0.208 208 L C 2.510 179.330 176.870 -0.085 0.000 1.095 208 L CA 1.522 56.313 54.840 -0.082 0.000 0.770 208 L CB -0.282 41.725 42.059 -0.086 0.000 0.914 208 L HN 0.311 nan 8.230 nan 0.000 0.439 209 K N 0.454 120.815 120.400 -0.065 0.000 2.076 209 K HA -0.204 4.112 4.320 -0.006 0.000 0.204 209 K C 2.147 178.721 176.600 -0.043 0.000 1.051 209 K CA 0.942 57.195 56.287 -0.057 0.000 0.949 209 K CB 0.174 32.648 32.500 -0.044 0.000 0.726 209 K HN -0.105 nan 8.250 nan 0.000 0.443 210 K N 1.077 121.454 120.400 -0.037 0.000 2.209 210 K HA -0.079 4.237 4.320 -0.006 0.000 0.204 210 K C 1.512 178.094 176.600 -0.030 0.000 1.048 210 K CA 1.315 57.587 56.287 -0.026 0.000 0.940 210 K CB -0.083 32.404 32.500 -0.022 0.000 0.729 210 K HN 0.218 nan 8.250 nan 0.000 0.451 211 L N 0.032 121.225 121.223 -0.050 0.000 2.446 211 L HA 0.108 4.444 4.340 -0.006 0.000 0.219 211 L C 2.550 179.371 176.870 -0.082 0.000 1.116 211 L CA 0.477 55.278 54.840 -0.065 0.000 0.844 211 L CB -0.240 41.765 42.059 -0.090 0.000 0.970 211 L HN 0.332 nan 8.230 nan 0.000 0.457 212 Q N 0.278 120.033 119.800 -0.075 0.000 2.389 212 Q HA -0.074 4.262 4.340 -0.006 0.000 0.204 212 Q C 1.999 178.001 176.000 0.004 0.000 0.944 212 Q CA 1.066 56.833 55.803 -0.062 0.000 0.908 212 Q CB 0.319 29.017 28.738 -0.068 0.000 1.002 212 Q HN 0.514 nan 8.270 nan 0.000 0.493 213 A N 0.654 123.474 122.820 0.000 0.000 1.871 213 A HA -0.071 4.245 4.320 -0.006 0.000 0.211 213 A C 1.378 178.980 177.584 0.029 0.000 1.207 213 A CA 1.055 53.104 52.037 0.020 0.000 0.620 213 A CB -0.378 18.627 19.000 0.009 0.000 0.860 213 A HN 0.318 nan 8.150 nan 0.000 0.450 214 D N 0.127 120.536 120.400 0.016 0.000 2.393 214 D HA 0.193 4.829 4.640 -0.006 0.000 0.220 214 D C 1.035 177.364 176.300 0.049 0.000 0.974 214 D CA 1.360 55.374 54.000 0.024 0.000 0.931 214 D CB -0.442 40.364 40.800 0.010 0.000 0.889 214 D HN 0.702 nan 8.370 nan 0.000 0.512 215 G N 0.326 109.168 108.800 0.071 0.000 2.438 215 G HA2 -0.162 3.795 3.960 -0.006 0.000 0.272 215 G HA3 -0.162 3.795 3.960 -0.006 0.000 0.272 215 G C 0.208 175.222 174.900 0.190 0.000 0.991 215 G CA -0.073 45.123 45.100 0.161 0.000 1.348 215 G HN 0.301 nan 8.290 nan 0.000 0.483 216 L N 0.819 122.080 121.223 0.063 0.000 4.462 216 L HA 0.448 4.784 4.340 -0.006 0.000 0.441 216 L C -0.136 176.425 176.870 -0.514 0.000 1.051 216 L CA 1.138 55.977 54.840 -0.002 0.000 1.640 216 L CB 0.362 42.421 42.059 0.001 0.000 1.727 216 L HN 1.327 nan 8.230 nan 0.000 0.627 217 L N -3.060 117.556 121.223 -1.012 0.000 2.947 217 L HA 0.615 4.951 4.340 -0.006 0.000 0.267 217 L C -1.154 175.256 176.870 -0.767 0.000 1.004 217 L CA -0.796 53.392 54.840 -1.086 0.000 0.937 217 L CB 1.087 42.864 42.059 -0.470 0.000 1.496 217 L HN 0.034 nan 8.230 nan 0.000 0.409 218 H N 1.155 119.887 119.070 -0.563 0.000 2.708 218 H HA 0.816 5.368 4.556 -0.006 0.000 0.320 218 H C -0.480 174.758 175.328 -0.149 0.000 0.991 218 H CA -0.022 55.894 56.048 -0.221 0.000 1.243 218 H CB 1.731 31.470 29.762 -0.038 0.000 1.446 218 H HN 1.090 nan 8.280 nan 0.000 0.502 219 A N 5.807 128.360 122.820 -0.444 0.000 2.899 219 A HA 0.127 4.443 4.320 -0.006 0.000 0.287 219 A C 0.587 177.913 177.584 -0.429 0.000 1.715 219 A CA -0.310 51.520 52.037 -0.345 0.000 1.393 219 A CB -0.723 18.135 19.000 -0.235 0.000 1.070 219 A HN 0.803 nan 8.150 nan 0.000 0.587 220 R N 2.612 122.924 120.500 -0.313 0.000 2.608 220 R HA 0.359 4.696 4.340 -0.006 0.000 0.277 220 R C 1.541 177.789 176.300 -0.087 0.000 1.341 220 R CA 0.801 56.797 56.100 -0.174 0.000 1.199 220 R CB -0.499 29.808 30.300 0.011 0.000 1.156 220 R HN 1.021 nan 8.270 nan 0.000 0.558 221 G N 3.313 112.059 108.800 -0.090 0.000 3.847 221 G HA2 -0.481 3.476 3.960 -0.006 0.000 0.360 221 G HA3 -0.481 3.476 3.960 -0.006 0.000 0.360 221 G C 1.004 175.876 174.900 -0.047 0.000 1.945 221 G CA 1.462 46.529 45.100 -0.054 0.000 2.104 221 G HN 0.515 nan 8.290 nan 0.000 0.891 222 K N 0.840 121.219 120.400 -0.035 0.000 2.399 222 K HA 0.303 4.620 4.320 -0.006 0.000 0.196 222 K C 1.217 177.797 176.600 -0.033 0.000 1.103 222 K CA 1.267 57.536 56.287 -0.031 0.000 0.986 222 K CB 0.398 32.885 32.500 -0.021 0.000 0.952 222 K HN 0.728 nan 8.250 nan 0.000 0.541 223 T N -1.687 112.848 114.554 -0.030 0.000 2.949 223 T HA 0.680 5.026 4.350 -0.006 0.000 0.287 223 T C -0.568 174.100 174.700 -0.052 0.000 1.034 223 T CA -0.911 61.173 62.100 -0.027 0.000 1.018 223 T CB 2.071 70.941 68.868 0.003 0.000 1.135 223 T HN -0.242 nan 8.240 nan 0.000 0.532 224 V N 1.240 121.121 119.914 -0.055 0.000 2.525 224 V HA 0.416 4.533 4.120 -0.006 0.000 0.299 224 V C -0.602 175.439 176.094 -0.089 0.000 1.034 224 V CA -0.881 61.365 62.300 -0.091 0.000 0.863 224 V CB 2.007 33.767 31.823 -0.104 0.000 0.999 224 V HN 0.851 nan 8.190 nan 0.000 0.423 225 V N 5.980 125.825 119.914 -0.114 0.000 2.270 225 V HA 0.314 4.431 4.120 -0.006 0.000 0.263 225 V C -0.034 175.958 176.094 -0.170 0.000 1.066 225 V CA -0.415 61.800 62.300 -0.142 0.000 0.857 225 V CB 1.098 32.782 31.823 -0.231 0.000 1.099 225 V HN 0.695 nan 8.190 nan 0.000 0.476 226 L N 6.716 127.865 121.223 -0.123 0.000 2.456 226 L HA 0.305 4.642 4.340 -0.006 0.000 0.277 226 L C 0.001 176.892 176.870 0.035 0.000 1.124 226 L CA 0.448 55.206 54.840 -0.137 0.000 0.880 226 L CB -0.360 41.625 42.059 -0.124 0.000 1.192 226 L HN 0.502 nan 8.230 nan 0.000 0.463 227 Y N 5.450 125.736 120.300 -0.024 0.000 2.578 227 Y HA 0.310 4.856 4.550 -0.006 0.000 0.339 227 Y C 1.591 177.510 175.900 0.031 0.000 1.231 227 Y CA 0.010 58.110 58.100 -0.001 0.000 1.461 227 Y CB 0.581 39.042 38.460 0.003 0.000 1.323 227 Y HN 0.935 nan 8.280 nan 0.000 0.590 228 G N 1.147 110.071 108.800 0.207 0.000 2.972 228 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.265 228 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.265 228 G C 0.109 175.083 174.900 0.124 0.000 1.506 228 G CA -0.128 45.057 45.100 0.141 0.000 1.016 228 G HN 0.933 nan 8.290 nan 0.000 0.563 229 T N 0.000 114.640 114.554 0.143 0.000 3.816 229 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 229 T CA 0.000 62.178 62.100 0.129 0.000 1.349 229 T CB 0.000 68.954 68.868 0.144 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658