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 1cr5_1_C DATA FIRST_RESID 26 DATA SEQUENCE TRHLKVSNCP NNSYALANVA AVSPNDFPNN IYIIIDNLFV FTTRHSNDIP DATA SEQUENCE PGTIGFNGNQ RTWGGWSLNQ DVQAKAFDLF KYSGKQSYLG SIDIDISFRX DATA SEQUENCE XXXXXXXVFD QDELAKQFVR CYESQIFSPT QYLIMEFQGH FFDLKIRNVQ DATA SEQUENCE AIDLGDIEPT SAVATGIETK GILTKQTQIN FFK 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.714 174.700 0.024 0.000 1.109 26 T CA 0.000 62.139 62.100 0.065 0.000 1.349 26 T CB 0.000 68.903 68.868 0.059 0.000 0.612 27 R N 2.925 123.430 120.500 0.008 0.000 2.457 27 R HA 0.602 4.938 4.340 -0.007 0.000 0.284 27 R C -0.137 176.125 176.300 -0.064 0.000 1.024 27 R CA -0.594 55.481 56.100 -0.042 0.000 1.025 27 R CB 0.445 30.651 30.300 -0.156 0.000 1.063 27 R HN 0.532 nan 8.270 nan 0.000 0.493 28 H N 2.944 122.011 119.070 -0.005 0.000 2.551 28 H HA 0.424 4.975 4.556 -0.007 0.000 0.321 28 H C -0.680 174.634 175.328 -0.023 0.000 1.028 28 H CA -0.368 55.678 56.048 -0.003 0.000 1.215 28 H CB 0.924 30.681 29.762 -0.008 0.000 1.414 28 H HN 0.234 nan 8.280 nan 0.000 0.480 29 L N 2.640 123.881 121.223 0.030 0.000 2.371 29 L HA 0.447 4.783 4.340 -0.007 0.000 0.262 29 L C -0.136 176.706 176.870 -0.047 0.000 1.006 29 L CA -0.961 53.870 54.840 -0.015 0.000 0.818 29 L CB 2.650 44.686 42.059 -0.038 0.000 1.354 29 L HN 0.300 nan 8.230 nan 0.000 0.415 30 K N 1.133 121.500 120.400 -0.055 0.000 2.183 30 K HA 0.478 4.793 4.320 -0.007 0.000 0.274 30 K C -0.874 175.669 176.600 -0.095 0.000 1.009 30 K CA -0.720 55.531 56.287 -0.059 0.000 0.888 30 K CB 2.258 34.736 32.500 -0.036 0.000 1.078 30 K HN 0.230 nan 8.250 nan 0.000 0.459 31 V N 2.966 122.827 119.914 -0.090 0.000 2.572 31 V HA 0.058 4.174 4.120 -0.007 0.000 0.291 31 V C 0.277 176.352 176.094 -0.032 0.000 1.039 31 V CA 0.059 62.319 62.300 -0.066 0.000 1.055 31 V CB 0.905 32.731 31.823 0.006 0.000 0.969 31 V HN 0.954 nan 8.190 nan 0.000 0.482 32 S N 3.421 119.085 115.700 -0.059 0.000 2.599 32 S HA 0.536 5.002 4.470 -0.007 0.000 0.287 32 S C -0.708 173.873 174.600 -0.032 0.000 1.105 32 S CA -1.011 57.160 58.200 -0.048 0.000 0.899 32 S CB 1.685 64.832 63.200 -0.088 0.000 1.100 32 S HN 0.640 nan 8.310 nan 0.000 0.482 33 N N -0.113 118.580 118.700 -0.013 0.000 2.530 33 N HA 0.318 5.054 4.740 -0.007 0.000 0.273 33 N C -1.142 174.340 175.510 -0.047 0.000 1.173 33 N CA -0.272 52.780 53.050 0.004 0.000 0.967 33 N CB 1.067 39.564 38.487 0.017 0.000 1.109 33 N HN 0.781 nan 8.380 nan 0.000 0.453 34 C N 7.112 126.388 119.300 -0.040 0.000 3.164 34 C HA 0.493 4.949 4.460 -0.007 0.000 0.250 34 C C -1.711 173.266 174.990 -0.023 0.000 1.151 34 C CA -1.237 57.725 59.018 -0.094 0.000 1.449 34 C CB 0.233 27.870 27.740 -0.171 0.000 1.825 34 C HN 0.730 nan 8.230 nan 0.000 0.478 35 P HA 0.001 nan 4.420 nan 0.000 0.251 35 P C 0.198 177.521 177.300 0.037 0.000 1.223 35 P CA 0.443 63.553 63.100 0.018 0.000 0.796 35 P CB -0.109 31.604 31.700 0.022 0.000 1.068 36 N N 2.346 121.078 118.700 0.055 0.000 2.447 36 N HA -0.051 4.685 4.740 -0.007 0.000 0.263 36 N C 0.951 176.548 175.510 0.146 0.000 1.226 36 N CA 0.067 53.183 53.050 0.111 0.000 0.906 36 N CB 0.515 39.095 38.487 0.154 0.000 1.060 36 N HN -0.060 nan 8.380 nan 0.000 0.468 37 N N 2.538 121.295 118.700 0.096 0.000 2.334 37 N HA -0.155 4.581 4.740 -0.007 0.000 0.187 37 N C 1.149 176.693 175.510 0.056 0.000 1.016 37 N CA 0.994 54.078 53.050 0.058 0.000 0.879 37 N CB -0.360 38.169 38.487 0.070 0.000 0.965 37 N HN 0.310 nan 8.380 nan 0.000 0.438 38 S N -0.721 115.020 115.700 0.068 0.000 2.447 38 S HA -0.001 4.464 4.470 -0.007 0.000 0.233 38 S C 0.751 175.220 174.600 -0.218 0.000 1.006 38 S CA 0.711 58.856 58.200 -0.091 0.000 0.957 38 S CB -0.220 62.879 63.200 -0.168 0.000 0.773 38 S HN 0.482 nan 8.310 nan 0.000 0.507 39 Y N 0.109 120.414 120.300 0.008 0.000 2.472 39 Y HA 0.419 4.965 4.550 -0.007 0.000 0.288 39 Y C 2.452 178.365 175.900 0.021 0.000 1.154 39 Y CA 0.056 58.163 58.100 0.011 0.000 1.238 39 Y CB -1.042 37.412 38.460 -0.010 0.000 1.287 39 Y HN 0.142 nan 8.280 nan 0.000 0.524 40 A N 0.084 123.013 122.820 0.181 0.000 2.032 40 A HA -0.172 4.144 4.320 -0.007 0.000 0.221 40 A C 1.686 179.292 177.584 0.037 0.000 1.165 40 A CA 1.894 53.977 52.037 0.076 0.000 0.645 40 A CB -0.754 18.247 19.000 0.001 0.000 0.807 40 A HN 0.364 nan 8.150 nan 0.000 0.453 41 L N -1.933 119.312 121.223 0.036 0.000 2.585 41 L HA 0.301 4.637 4.340 -0.007 0.000 0.226 41 L C 2.299 179.285 176.870 0.193 0.000 1.113 41 L CA 1.016 55.896 54.840 0.066 0.000 0.876 41 L CB -0.360 41.708 42.059 0.014 0.000 1.072 41 L HN 0.335 nan 8.230 nan 0.000 0.468 42 A N -0.855 122.067 122.820 0.171 0.000 2.275 42 A HA 0.088 4.404 4.320 -0.007 0.000 0.212 42 A C 0.966 178.751 177.584 0.336 0.000 1.201 42 A CA 0.197 52.364 52.037 0.216 0.000 0.843 42 A CB -0.634 18.401 19.000 0.060 0.000 0.873 42 A HN 0.434 nan 8.150 nan 0.000 0.492 43 N N -0.763 118.100 118.700 0.272 0.000 2.688 43 N HA -0.152 4.584 4.740 -0.007 0.000 0.258 43 N C -0.234 175.414 175.510 0.230 0.000 1.016 43 N CA 0.895 54.060 53.050 0.191 0.000 0.747 43 N CB -1.690 36.775 38.487 -0.036 0.000 0.895 43 N HN 0.959 nan 8.380 nan 0.000 0.543 44 V N -2.703 117.343 119.914 0.221 0.000 3.155 44 V HA 0.997 5.113 4.120 -0.007 0.000 0.313 44 V C 0.176 176.349 176.094 0.131 0.000 1.162 44 V CA -0.674 61.745 62.300 0.199 0.000 1.048 44 V CB 1.970 33.876 31.823 0.139 0.000 1.092 44 V HN 0.443 nan 8.190 nan 0.000 0.447 45 A N 1.205 124.050 122.820 0.041 0.000 2.256 45 A HA 0.872 5.187 4.320 -0.007 0.000 0.317 45 A C 0.329 177.786 177.584 -0.212 0.000 1.318 45 A CA -0.094 51.782 52.037 -0.267 0.000 0.894 45 A CB 0.208 19.092 19.000 -0.194 0.000 1.165 45 A HN 2.093 nan 8.150 nan 0.000 0.525 46 A N 2.701 125.346 122.820 -0.291 0.000 2.444 46 A HA 0.532 4.848 4.320 -0.007 0.000 0.273 46 A C 0.399 177.870 177.584 -0.188 0.000 1.136 46 A CA 0.250 52.195 52.037 -0.153 0.000 0.799 46 A CB -0.469 18.328 19.000 -0.339 0.000 1.081 46 A HN 2.017 nan 8.150 nan 0.000 0.509 47 V N 0.653 120.556 119.914 -0.018 0.000 3.074 47 V HA 0.830 4.946 4.120 -0.007 0.000 0.314 47 V C 0.208 176.335 176.094 0.055 0.000 1.117 47 V CA -0.482 61.833 62.300 0.026 0.000 1.014 47 V CB 1.429 33.354 31.823 0.170 0.000 1.057 47 V HN 0.924 nan 8.190 nan 0.000 0.438 48 S N 1.641 117.342 115.700 0.002 0.000 2.565 48 S HA 0.449 4.915 4.470 -0.007 0.000 0.276 48 S C -1.514 173.006 174.600 -0.134 0.000 1.326 48 S CA -0.793 57.365 58.200 -0.070 0.000 1.045 48 S CB 1.125 64.277 63.200 -0.080 0.000 0.918 48 S HN 0.774 nan 8.310 nan 0.000 0.505 49 P HA -0.089 nan 4.420 nan 0.000 0.219 49 P C 0.405 177.549 177.300 -0.260 0.000 1.146 49 P CA 1.083 63.736 63.100 -0.745 0.000 0.808 49 P CB -0.119 31.187 31.700 -0.655 0.000 0.779 50 N N -2.427 116.179 118.700 -0.157 0.000 2.336 50 N HA -0.028 4.707 4.740 -0.007 0.000 0.189 50 N C 0.840 176.284 175.510 -0.111 0.000 1.113 50 N CA 0.489 53.478 53.050 -0.101 0.000 0.858 50 N CB -0.537 37.896 38.487 -0.090 0.000 0.970 50 N HN 0.003 nan 8.380 nan 0.000 0.471 51 D N -0.828 119.506 120.400 -0.110 0.000 2.394 51 D HA 0.212 4.847 4.640 -0.007 0.000 0.226 51 D C -0.519 175.515 176.300 -0.443 0.000 0.990 51 D CA 0.665 54.518 54.000 -0.244 0.000 0.902 51 D CB 0.574 41.284 40.800 -0.150 0.000 1.038 51 D HN 0.155 nan 8.370 nan 0.000 0.499 52 F N -0.021 119.973 119.950 0.075 0.000 2.654 52 F HA 0.318 4.841 4.527 -0.007 0.000 0.308 52 F C -2.186 173.750 175.800 0.227 0.000 1.108 52 F CA -1.981 56.086 58.000 0.111 0.000 0.957 52 F CB 2.766 41.818 39.000 0.087 0.000 1.309 52 F HN -0.325 nan 8.300 nan 0.000 0.446 53 P HA 0.100 nan 4.420 nan 0.000 0.274 53 P C -1.277 175.974 177.300 -0.081 0.000 1.256 53 P CA -0.320 62.915 63.100 0.226 0.000 0.795 53 P CB 0.868 32.643 31.700 0.124 0.000 1.038 54 N N 0.745 119.109 118.700 -0.560 0.000 2.530 54 N HA 0.055 4.791 4.740 -0.007 0.000 0.277 54 N C 0.351 175.700 175.510 -0.267 0.000 1.168 54 N CA 0.016 52.678 53.050 -0.647 0.000 0.979 54 N CB -0.283 37.712 38.487 -0.820 0.000 1.141 54 N HN 0.430 nan 8.380 nan 0.000 0.459 55 N N 0.361 118.942 118.700 -0.198 0.000 2.725 55 N HA -0.196 4.540 4.740 -0.007 0.000 0.251 55 N C -1.285 174.107 175.510 -0.197 0.000 1.031 55 N CA 1.306 54.261 53.050 -0.159 0.000 0.720 55 N CB -1.402 37.000 38.487 -0.142 0.000 0.930 55 N HN 0.559 nan 8.380 nan 0.000 0.543 56 I N -4.072 116.393 120.570 -0.175 0.000 3.108 56 I HA 0.580 4.745 4.170 -0.007 0.000 0.312 56 I C -0.400 175.628 176.117 -0.148 0.000 1.095 56 I CA -1.265 59.911 61.300 -0.206 0.000 1.000 56 I CB 1.342 39.298 38.000 -0.074 0.000 1.229 56 I HN -0.053 nan 8.210 nan 0.000 0.454 57 Y N 3.339 123.656 120.300 0.027 0.000 2.304 57 Y HA 0.634 5.180 4.550 -0.006 0.000 0.328 57 Y C 0.332 176.244 175.900 0.021 0.000 1.123 57 Y CA -0.785 57.348 58.100 0.055 0.000 1.218 57 Y CB 1.325 39.898 38.460 0.188 0.000 1.207 57 Y HN 0.467 nan 8.280 nan 0.000 0.495 58 I N 1.800 122.443 120.570 0.121 0.000 2.828 58 I HA 0.664 4.830 4.170 -0.007 0.000 0.302 58 I C -1.573 174.540 176.117 -0.007 0.000 1.101 58 I CA -1.196 60.078 61.300 -0.045 0.000 1.031 58 I CB 2.681 40.420 38.000 -0.436 0.000 1.231 58 I HN 0.623 nan 8.210 nan 0.000 0.427 59 I N 4.465 125.034 120.570 -0.001 0.000 2.465 59 I HA 0.530 4.696 4.170 -0.007 0.000 0.291 59 I C -1.454 174.700 176.117 0.062 0.000 1.014 59 I CA -0.838 60.413 61.300 -0.082 0.000 1.093 59 I CB 1.694 39.584 38.000 -0.183 0.000 1.267 59 I HN 0.522 nan 8.210 nan 0.000 0.431 60 I N 6.797 127.469 120.570 0.170 0.000 2.354 60 I HA 0.355 4.521 4.170 -0.007 0.000 0.292 60 I C -0.014 176.296 176.117 0.323 0.000 0.989 60 I CA 0.068 61.519 61.300 0.251 0.000 1.188 60 I CB 1.053 39.242 38.000 0.315 0.000 1.342 60 I HN 0.551 nan 8.210 nan 0.000 0.457 61 D N 4.437 124.961 120.400 0.207 0.000 2.837 61 D HA -0.283 4.353 4.640 -0.007 0.000 0.230 61 D C 0.286 176.635 176.300 0.082 0.000 1.152 61 D CA 1.073 55.193 54.000 0.199 0.000 0.736 61 D CB -1.482 39.558 40.800 0.399 0.000 1.084 61 D HN 0.922 nan 8.370 nan 0.000 0.429 62 N N -2.024 116.692 118.700 0.027 0.000 2.741 62 N HA -0.271 4.464 4.740 -0.007 0.000 0.251 62 N C 0.769 176.169 175.510 -0.184 0.000 1.112 62 N CA 1.015 54.045 53.050 -0.034 0.000 0.750 62 N CB -0.675 37.816 38.487 0.007 0.000 1.119 62 N HN 0.426 nan 8.380 nan 0.000 0.561 63 L N -2.268 118.735 121.223 -0.368 0.000 2.718 63 L HA 0.296 4.632 4.340 -0.007 0.000 0.247 63 L C -0.441 175.811 176.870 -1.029 0.000 1.028 63 L CA 0.024 54.390 54.840 -0.789 0.000 1.031 63 L CB 0.309 41.616 42.059 -1.254 0.000 1.910 63 L HN -0.059 nan 8.230 nan 0.000 0.526 64 F N 1.409 121.114 119.950 -0.408 0.000 2.391 64 F HA 0.448 4.970 4.527 -0.008 0.000 0.359 64 F C 0.022 175.527 175.800 -0.491 0.000 1.122 64 F CA -0.852 56.776 58.000 -0.621 0.000 1.120 64 F CB 0.911 39.503 39.000 -0.679 0.000 1.142 64 F HN -0.384 nan 8.300 nan 0.000 0.483 65 V N 4.823 124.426 119.914 -0.518 0.000 2.427 65 V HA 0.487 4.603 4.120 -0.007 0.000 0.286 65 V C -0.391 175.379 176.094 -0.540 0.000 1.034 65 V CA -0.741 61.226 62.300 -0.556 0.000 0.893 65 V CB 1.091 32.398 31.823 -0.859 0.000 0.982 65 V HN 0.553 nan 8.190 nan 0.000 0.452 66 F N 0.796 120.754 119.950 0.013 0.000 2.629 66 F HA 0.543 5.066 4.527 -0.007 0.000 0.316 66 F C 0.421 176.282 175.800 0.102 0.000 1.081 66 F CA -0.766 57.287 58.000 0.089 0.000 0.954 66 F CB 2.139 41.281 39.000 0.237 0.000 1.337 66 F HN 0.247 nan 8.300 nan 0.000 0.474 67 T N 0.724 115.467 114.554 0.314 0.000 2.837 67 T HA 0.424 4.770 4.350 -0.007 0.000 0.285 67 T C -0.011 174.758 174.700 0.116 0.000 0.984 67 T CA -0.653 61.556 62.100 0.182 0.000 1.049 67 T CB 0.959 69.894 68.868 0.111 0.000 0.947 67 T HN 0.698 nan 8.240 nan 0.000 0.472 68 T N 1.340 115.906 114.554 0.020 0.000 2.882 68 T HA 0.587 4.933 4.350 -0.007 0.000 0.287 68 T C -0.139 174.557 174.700 -0.007 0.000 1.014 68 T CA -0.963 61.135 62.100 -0.005 0.000 1.049 68 T CB 0.946 69.787 68.868 -0.044 0.000 1.001 68 T HN 0.622 nan 8.240 nan 0.000 0.525 69 R N 0.884 121.410 120.500 0.043 0.000 2.510 69 R HA 0.270 4.606 4.340 -0.007 0.000 0.287 69 R C -0.848 175.575 176.300 0.205 0.000 1.084 69 R CA -0.579 55.562 56.100 0.070 0.000 0.934 69 R CB 1.031 31.384 30.300 0.089 0.000 1.201 69 R HN 0.932 nan 8.270 nan 0.000 0.431 70 H N 1.142 120.267 119.070 0.091 0.000 2.871 70 H HA 0.151 4.703 4.556 -0.007 0.000 0.355 70 H C -0.339 175.085 175.328 0.161 0.000 1.092 70 H CA 0.469 56.573 56.048 0.094 0.000 1.420 70 H CB 1.325 31.123 29.762 0.060 0.000 1.400 70 H HN 0.421 nan 8.280 nan 0.000 0.604 71 S N 1.684 117.510 115.700 0.210 0.000 2.572 71 S HA 0.128 4.594 4.470 -0.007 0.000 0.274 71 S C 0.135 174.751 174.600 0.027 0.000 1.150 71 S CA -0.998 57.292 58.200 0.150 0.000 0.944 71 S CB 0.951 64.142 63.200 -0.016 0.000 1.071 71 S HN 0.647 nan 8.310 nan 0.000 0.479 72 N N 2.513 121.233 118.700 0.032 0.000 2.422 72 N HA 0.073 4.808 4.740 -0.007 0.000 0.181 72 N C -0.249 175.244 175.510 -0.028 0.000 1.080 72 N CA 0.440 53.483 53.050 -0.011 0.000 0.893 72 N CB 0.167 38.656 38.487 0.003 0.000 0.973 72 N HN 0.645 nan 8.380 nan 0.000 0.456 73 D N 0.462 120.840 120.400 -0.037 0.000 2.427 73 D HA 0.150 4.785 4.640 -0.007 0.000 0.224 73 D C 0.082 176.325 176.300 -0.095 0.000 1.157 73 D CA 0.019 53.983 54.000 -0.058 0.000 0.828 73 D CB 1.045 41.813 40.800 -0.053 0.000 0.974 73 D HN 0.238 nan 8.370 nan 0.000 0.498 74 I N 1.445 121.954 120.570 -0.102 0.000 2.410 74 I HA 0.263 4.429 4.170 -0.007 0.000 0.286 74 I C -2.620 173.441 176.117 -0.093 0.000 1.009 74 I CA -2.525 58.703 61.300 -0.120 0.000 1.111 74 I CB 2.208 40.111 38.000 -0.162 0.000 1.262 74 I HN -0.364 nan 8.210 nan 0.000 0.443 75 P HA 0.076 nan 4.420 nan 0.000 0.260 75 P C -2.505 174.753 177.300 -0.070 0.000 1.172 75 P CA -0.494 62.565 63.100 -0.069 0.000 0.760 75 P CB -0.210 31.453 31.700 -0.061 0.000 0.773 76 P HA 0.073 nan 4.420 nan 0.000 0.263 76 P C 0.962 178.226 177.300 -0.060 0.000 1.195 76 P CA 1.286 64.346 63.100 -0.067 0.000 0.762 76 P CB 0.164 31.825 31.700 -0.065 0.000 0.799 77 G N 1.567 110.331 108.800 -0.060 0.000 2.184 77 G HA2 -0.148 3.807 3.960 -0.007 0.000 0.206 77 G HA3 -0.148 3.807 3.960 -0.007 0.000 0.206 77 G C 0.189 175.058 174.900 -0.051 0.000 0.995 77 G CA 0.154 45.225 45.100 -0.048 0.000 0.651 77 G HN 0.784 nan 8.290 nan 0.000 0.511 78 T N -1.638 112.873 114.554 -0.072 0.000 2.930 78 T HA 0.803 5.149 4.350 -0.007 0.000 0.290 78 T C -0.465 174.149 174.700 -0.143 0.000 1.052 78 T CA -0.512 61.529 62.100 -0.099 0.000 1.017 78 T CB 2.979 71.787 68.868 -0.101 0.000 1.137 78 T HN 1.109 nan 8.240 nan 0.000 0.511 79 I N 0.682 121.121 120.570 -0.218 0.000 2.571 79 I HA 0.648 4.814 4.170 -0.007 0.000 0.289 79 I C -0.153 175.649 176.117 -0.525 0.000 1.115 79 I CA -0.739 60.333 61.300 -0.380 0.000 1.045 79 I CB 1.502 39.249 38.000 -0.421 0.000 1.238 79 I HN 1.012 nan 8.210 nan 0.000 0.424 80 G N 6.622 115.069 108.800 -0.588 0.000 2.332 80 G HA2 0.633 4.589 3.960 -0.007 0.000 0.310 80 G HA3 0.633 4.589 3.960 -0.007 0.000 0.310 80 G C -1.442 173.058 174.900 -0.666 0.000 1.123 80 G CA -0.275 44.525 45.100 -0.500 0.000 0.873 80 G HN 0.486 nan 8.290 nan 0.000 0.460 81 F N 0.367 120.244 119.950 -0.121 0.000 2.599 81 F HA 0.326 4.850 4.527 -0.006 0.000 0.311 81 F C 0.365 176.151 175.800 -0.024 0.000 1.076 81 F CA -1.210 56.737 58.000 -0.088 0.000 0.937 81 F CB 2.408 41.378 39.000 -0.050 0.000 1.282 81 F HN 0.622 nan 8.300 nan 0.000 0.460 82 N N 0.086 118.918 118.700 0.220 0.000 2.379 82 N HA 0.321 5.056 4.740 -0.007 0.000 0.260 82 N C 1.023 176.607 175.510 0.123 0.000 1.254 82 N CA -0.099 53.022 53.050 0.118 0.000 0.958 82 N CB 0.316 38.844 38.487 0.068 0.000 1.208 82 N HN 0.660 nan 8.380 nan 0.000 0.532 83 G N -0.392 108.454 108.800 0.077 0.000 2.440 83 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.218 83 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.218 83 G C 1.116 176.066 174.900 0.083 0.000 1.154 83 G CA 0.849 45.998 45.100 0.082 0.000 0.767 83 G HN 0.632 nan 8.290 nan 0.000 0.552 84 N N 0.485 119.187 118.700 0.004 0.000 2.142 84 N HA -0.046 4.690 4.740 -0.007 0.000 0.186 84 N C 2.377 177.964 175.510 0.128 0.000 1.023 84 N CA 1.157 54.162 53.050 -0.075 0.000 0.852 84 N CB -0.326 37.845 38.487 -0.528 0.000 0.998 84 N HN 0.473 nan 8.380 nan 0.000 0.424 85 Q N 0.120 120.000 119.800 0.133 0.000 2.124 85 Q HA 0.009 4.345 4.340 -0.007 0.000 0.202 85 Q C 1.904 177.942 176.000 0.063 0.000 0.977 85 Q CA 0.961 56.892 55.803 0.213 0.000 0.850 85 Q CB -0.022 28.808 28.738 0.153 0.000 0.901 85 Q HN 0.352 nan 8.270 nan 0.000 0.429 86 R N -0.207 120.354 120.500 0.102 0.000 2.092 86 R HA -0.057 4.279 4.340 -0.007 0.000 0.231 86 R C 2.275 178.519 176.300 -0.093 0.000 1.119 86 R CA 1.523 57.684 56.100 0.101 0.000 0.970 86 R CB -0.295 30.126 30.300 0.202 0.000 0.864 86 R HN 0.221 nan 8.270 nan 0.000 0.440 87 T N 0.238 114.816 114.554 0.040 0.000 2.746 87 T HA -0.188 4.158 4.350 -0.007 0.000 0.267 87 T C 1.165 175.846 174.700 -0.032 0.000 1.039 87 T CA 1.261 63.390 62.100 0.048 0.000 1.142 87 T CB -0.270 68.739 68.868 0.233 0.000 0.866 87 T HN 0.426 nan 8.240 nan 0.000 0.444 88 W N 2.099 123.282 121.300 -0.195 0.000 2.355 88 W HA 0.040 4.694 4.660 -0.009 0.000 0.309 88 W C 2.408 178.459 176.519 -0.781 0.000 1.206 88 W CA 0.984 58.155 57.345 -0.290 0.000 1.284 88 W CB -0.964 28.422 29.460 -0.123 0.000 1.145 88 W HN 0.222 nan 8.180 nan 0.000 0.502 89 G N -0.827 106.973 108.800 -1.667 0.000 2.744 89 G HA2 0.199 4.155 3.960 -0.007 0.000 0.211 89 G HA3 0.199 4.155 3.960 -0.007 0.000 0.211 89 G C 1.275 174.938 174.900 -2.061 0.000 1.143 89 G CA 0.497 43.630 45.100 -3.279 0.000 0.788 89 G HN 0.936 nan 8.290 nan 0.000 0.534 90 G N -1.058 107.102 108.800 -1.067 0.000 2.198 90 G HA2 -0.240 3.715 3.960 -0.007 0.000 0.260 90 G HA3 -0.240 3.715 3.960 -0.007 0.000 0.260 90 G C 0.110 174.794 174.900 -0.361 0.000 1.025 90 G CA 0.053 44.839 45.100 -0.524 0.000 0.769 90 G HN 0.290 nan 8.290 nan 0.000 0.507 91 W N 1.038 122.247 121.300 -0.151 0.000 2.417 91 W HA 0.682 5.339 4.660 -0.005 0.000 0.317 91 W C 0.825 177.325 176.519 -0.032 0.000 1.121 91 W CA -0.668 56.624 57.345 -0.088 0.000 1.208 91 W CB 1.054 30.454 29.460 -0.100 0.000 1.253 91 W HN 0.484 nan 8.180 nan 0.000 0.533 92 S N 1.944 117.773 115.700 0.215 0.000 2.713 92 S HA 0.660 5.125 4.470 -0.007 0.000 0.283 92 S C -0.168 174.509 174.600 0.128 0.000 1.161 92 S CA -0.916 57.364 58.200 0.134 0.000 0.999 92 S CB 1.218 64.472 63.200 0.091 0.000 1.039 92 S HN 0.349 nan 8.310 nan 0.000 0.548 93 L N 2.296 123.574 121.223 0.091 0.000 2.525 93 L HA 0.121 4.457 4.340 -0.007 0.000 0.278 93 L C 0.803 177.701 176.870 0.047 0.000 1.218 93 L CA 0.126 55.005 54.840 0.066 0.000 0.878 93 L CB -0.485 41.603 42.059 0.047 0.000 1.127 93 L HN 0.846 nan 8.230 nan 0.000 0.492 94 N N 0.322 119.039 118.700 0.028 0.000 2.972 94 N HA -0.239 4.496 4.740 -0.007 0.000 0.225 94 N C 0.410 175.931 175.510 0.018 0.000 0.883 94 N CA 1.031 54.088 53.050 0.013 0.000 1.010 94 N CB -0.610 37.885 38.487 0.014 0.000 1.052 94 N HN 0.761 nan 8.380 nan 0.000 0.598 95 Q N 1.842 121.666 119.800 0.040 0.000 2.263 95 Q HA -0.005 4.330 4.340 -0.007 0.000 0.289 95 Q C -0.201 175.804 176.000 0.007 0.000 1.061 95 Q CA 0.408 56.241 55.803 0.051 0.000 0.927 95 Q CB 0.505 29.312 28.738 0.115 0.000 1.154 95 Q HN 0.072 nan 8.270 nan 0.000 0.378 96 D N 2.565 122.983 120.400 0.030 0.000 2.399 96 D HA 0.207 4.843 4.640 -0.007 0.000 0.241 96 D C -1.222 175.083 176.300 0.008 0.000 1.133 96 D CA 0.172 54.195 54.000 0.038 0.000 0.890 96 D CB 1.133 41.989 40.800 0.092 0.000 1.201 96 D HN 0.301 nan 8.370 nan 0.000 0.432 97 V N 2.653 122.546 119.914 -0.036 0.000 3.087 97 V HA 0.223 4.339 4.120 -0.007 0.000 0.306 97 V C -1.061 174.947 176.094 -0.144 0.000 1.187 97 V CA -0.686 61.539 62.300 -0.125 0.000 0.999 97 V CB 2.475 34.055 31.823 -0.405 0.000 1.049 97 V HN 0.541 nan 8.190 nan 0.000 0.431 98 Q N 2.307 122.020 119.800 -0.145 0.000 2.290 98 Q HA 0.779 5.115 4.340 -0.007 0.000 0.259 98 Q C -0.672 175.292 176.000 -0.059 0.000 0.941 98 Q CA -0.440 55.219 55.803 -0.241 0.000 0.912 98 Q CB 2.033 30.647 28.738 -0.207 0.000 1.244 98 Q HN 0.884 nan 8.270 nan 0.000 0.441 99 A N 3.296 126.120 122.820 0.006 0.000 2.371 99 A HA 0.726 5.041 4.320 -0.007 0.000 0.311 99 A C -1.084 176.682 177.584 0.304 0.000 1.068 99 A CA -0.659 51.475 52.037 0.162 0.000 0.744 99 A CB 1.275 20.431 19.000 0.259 0.000 1.239 99 A HN 0.667 nan 8.150 nan 0.000 0.435 100 K N 0.983 121.525 120.400 0.237 0.000 2.469 100 K HA 0.674 4.990 4.320 -0.007 0.000 0.254 100 K C -0.334 176.391 176.600 0.208 0.000 0.939 100 K CA -0.733 55.726 56.287 0.287 0.000 0.812 100 K CB 2.482 35.100 32.500 0.197 0.000 1.301 100 K HN 0.930 nan 8.250 nan 0.000 0.433 101 A N 1.690 124.682 122.820 0.287 0.000 2.531 101 A HA 0.216 4.532 4.320 -0.007 0.000 0.236 101 A C -0.867 176.861 177.584 0.240 0.000 1.062 101 A CA 0.401 52.563 52.037 0.208 0.000 0.760 101 A CB -0.171 18.971 19.000 0.238 0.000 0.995 101 A HN 0.584 nan 8.150 nan 0.000 0.501 102 F N 1.740 121.733 119.950 0.072 0.000 2.495 102 F HA 0.476 4.998 4.527 -0.007 0.000 0.327 102 F C -0.479 175.396 175.800 0.124 0.000 1.103 102 F CA -0.967 57.071 58.000 0.063 0.000 0.949 102 F CB 1.782 40.776 39.000 -0.010 0.000 1.142 102 F HN 0.566 nan 8.300 nan 0.000 0.457 103 D N 7.017 127.068 120.400 -0.581 0.000 2.471 103 D HA 0.139 4.774 4.640 -0.007 0.000 0.245 103 D C 0.864 176.741 176.300 -0.705 0.000 1.116 103 D CA -0.213 53.575 54.000 -0.354 0.000 0.853 103 D CB 1.510 42.246 40.800 -0.106 0.000 1.123 103 D HN 0.748 nan 8.370 nan 0.000 0.540 104 L N 4.070 125.021 121.223 -0.454 0.000 2.012 104 L HA -0.190 4.146 4.340 -0.007 0.000 0.210 104 L C 1.967 178.814 176.870 -0.038 0.000 1.073 104 L CA 1.307 56.004 54.840 -0.238 0.000 0.748 104 L CB -0.253 41.795 42.059 -0.017 0.000 0.891 104 L HN 0.447 nan 8.230 nan 0.000 0.431 105 F N 1.216 121.115 119.950 -0.085 0.000 2.043 105 F HA -0.339 4.184 4.527 -0.006 0.000 0.297 105 F C 2.581 178.345 175.800 -0.060 0.000 1.121 105 F CA 2.320 60.299 58.000 -0.035 0.000 1.199 105 F CB -0.296 38.699 39.000 -0.009 0.000 0.968 105 F HN -0.072 nan 8.300 nan 0.000 0.478 106 K N -0.557 119.815 120.400 -0.047 0.000 2.152 106 K HA -0.245 4.070 4.320 -0.007 0.000 0.206 106 K C 2.039 178.533 176.600 -0.177 0.000 1.048 106 K CA 1.789 57.994 56.287 -0.136 0.000 0.933 106 K CB -1.059 31.428 32.500 -0.022 0.000 0.721 106 K HN 0.520 nan 8.250 nan 0.000 0.447 107 Y N 0.241 120.352 120.300 -0.315 0.000 2.109 107 Y HA -0.153 4.393 4.550 -0.008 0.000 0.285 107 Y C 2.141 177.957 175.900 -0.140 0.000 1.131 107 Y CA 2.269 60.236 58.100 -0.222 0.000 1.121 107 Y CB -0.510 37.784 38.460 -0.277 0.000 0.987 107 Y HN 0.195 nan 8.280 nan 0.000 0.495 108 S N -1.750 113.759 115.700 -0.319 0.000 2.503 108 S HA 0.373 4.838 4.470 -0.007 0.000 0.215 108 S C 1.659 176.076 174.600 -0.305 0.000 1.003 108 S CA 0.410 58.385 58.200 -0.375 0.000 0.910 108 S CB 0.391 63.541 63.200 -0.084 0.000 0.790 108 S HN 0.934 nan 8.310 nan 0.000 0.514 109 G N 0.514 109.081 108.800 -0.389 0.000 2.253 109 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.209 109 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.209 109 G C -0.099 174.489 174.900 -0.520 0.000 0.997 109 G CA -0.015 44.805 45.100 -0.467 0.000 0.640 109 G HN 0.589 nan 8.290 nan 0.000 0.496 110 K N -0.781 119.462 120.400 -0.262 0.000 2.607 110 K HA 0.350 4.666 4.320 -0.007 0.000 0.287 110 K C -1.195 175.561 176.600 0.260 0.000 0.996 110 K CA -0.983 55.371 56.287 0.112 0.000 0.876 110 K CB 1.077 33.652 32.500 0.126 0.000 1.496 110 K HN -0.015 nan 8.250 nan 0.000 0.415 111 Q N 1.525 121.568 119.800 0.405 0.000 2.325 111 Q HA 0.188 4.524 4.340 -0.007 0.000 0.256 111 Q C -0.860 175.351 176.000 0.352 0.000 1.142 111 Q CA 0.403 56.419 55.803 0.355 0.000 0.902 111 Q CB 0.717 29.708 28.738 0.422 0.000 1.350 111 Q HN 0.414 nan 8.270 nan 0.000 0.449 112 S N 3.627 119.453 115.700 0.209 0.000 2.442 112 S HA 0.487 4.953 4.470 -0.007 0.000 0.297 112 S C -0.693 173.973 174.600 0.110 0.000 1.131 112 S CA -0.496 57.827 58.200 0.205 0.000 1.092 112 S CB 0.490 63.764 63.200 0.125 0.000 0.998 112 S HN 0.306 nan 8.310 nan 0.000 0.478 113 Y N 1.350 121.701 120.300 0.085 0.000 2.457 113 Y HA 0.468 5.013 4.550 -0.007 0.000 0.333 113 Y C 0.220 176.167 175.900 0.078 0.000 1.119 113 Y CA -1.255 56.898 58.100 0.089 0.000 1.143 113 Y CB 0.743 39.253 38.460 0.083 0.000 1.230 113 Y HN 0.453 nan 8.280 nan 0.000 0.469 114 L N 2.183 123.520 121.223 0.190 0.000 2.315 114 L HA 0.251 4.586 4.340 -0.007 0.000 0.283 114 L C 1.227 178.172 176.870 0.125 0.000 1.089 114 L CA 0.055 54.975 54.840 0.133 0.000 0.833 114 L CB 0.660 42.790 42.059 0.119 0.000 1.170 114 L HN 1.034 nan 8.230 nan 0.000 0.442 115 G N 1.975 110.828 108.800 0.089 0.000 2.453 115 G HA2 -0.007 3.949 3.960 -0.007 0.000 0.215 115 G HA3 -0.007 3.949 3.960 -0.007 0.000 0.215 115 G C 0.512 175.434 174.900 0.036 0.000 1.147 115 G CA 0.751 45.890 45.100 0.065 0.000 0.802 115 G HN 0.615 nan 8.290 nan 0.000 0.535 116 S N -1.617 114.093 115.700 0.017 0.000 2.588 116 S HA 0.695 5.161 4.470 -0.007 0.000 0.269 116 S C -1.476 173.092 174.600 -0.054 0.000 1.157 116 S CA -0.841 57.346 58.200 -0.021 0.000 0.824 116 S CB 2.188 65.376 63.200 -0.020 0.000 1.126 116 S HN 0.500 nan 8.310 nan 0.000 0.464 117 I N 1.158 121.654 120.570 -0.123 0.000 2.685 117 I HA 0.449 4.614 4.170 -0.007 0.000 0.289 117 I C -2.218 173.739 176.117 -0.266 0.000 1.292 117 I CA -0.409 60.774 61.300 -0.195 0.000 1.050 117 I CB 1.867 39.710 38.000 -0.262 0.000 1.301 117 I HN 0.716 nan 8.210 nan 0.000 0.425 118 D N 8.412 128.690 120.400 -0.203 0.000 2.233 118 D HA 0.594 5.230 4.640 -0.007 0.000 0.240 118 D C -0.609 175.552 176.300 -0.232 0.000 1.074 118 D CA 0.219 54.142 54.000 -0.127 0.000 0.838 118 D CB 2.077 42.844 40.800 -0.056 0.000 1.124 118 D HN 0.331 nan 8.370 nan 0.000 0.475 119 I N 1.375 121.782 120.570 -0.272 0.000 2.465 119 I HA 0.207 4.373 4.170 -0.007 0.000 0.291 119 I C -0.350 175.777 176.117 0.017 0.000 1.014 119 I CA -0.914 60.213 61.300 -0.288 0.000 1.093 119 I CB 2.040 39.618 38.000 -0.704 0.000 1.267 119 I HN 0.007 nan 8.210 nan 0.000 0.431 120 D N 6.976 127.400 120.400 0.041 0.000 2.316 120 D HA 0.396 5.031 4.640 -0.007 0.000 0.245 120 D C -0.590 175.826 176.300 0.193 0.000 1.171 120 D CA 0.169 54.249 54.000 0.133 0.000 0.856 120 D CB 2.247 43.080 40.800 0.055 0.000 1.090 120 D HN 0.378 nan 8.370 nan 0.000 0.476 121 I N 1.490 122.221 120.570 0.268 0.000 2.474 121 I HA 0.351 4.517 4.170 -0.007 0.000 0.294 121 I C -0.708 175.566 176.117 0.261 0.000 1.005 121 I CA -0.218 61.247 61.300 0.276 0.000 1.113 121 I CB 1.173 39.337 38.000 0.274 0.000 1.289 121 I HN 0.317 nan 8.210 nan 0.000 0.436 122 S N 4.992 120.871 115.700 0.299 0.000 2.570 122 S HA 0.534 5.000 4.470 -0.007 0.000 0.270 122 S C -0.888 173.885 174.600 0.287 0.000 1.149 122 S CA -0.780 57.600 58.200 0.300 0.000 0.837 122 S CB 1.059 64.407 63.200 0.246 0.000 1.124 122 S HN 0.418 nan 8.310 nan 0.000 0.465 123 F N 1.983 122.034 119.950 0.168 0.000 2.538 123 F HA 0.416 4.939 4.527 -0.008 0.000 0.371 123 F C 1.398 177.189 175.800 -0.016 0.000 1.087 123 F CA 0.006 57.946 58.000 -0.099 0.000 1.250 123 F CB 0.668 39.574 39.000 -0.157 0.000 1.110 123 F HN 0.641 nan 8.300 nan 0.000 0.570 134 F N 1.861 121.839 119.950 0.045 0.000 2.872 134 F HA 0.583 5.106 4.527 -0.007 0.000 0.365 134 F C -0.387 175.385 175.800 -0.047 0.000 1.296 134 F CA -0.793 57.205 58.000 -0.003 0.000 1.199 134 F CB 0.523 39.516 39.000 -0.012 0.000 1.687 134 F HN 0.764 nan 8.300 nan 0.000 0.604 135 D N 3.318 123.555 120.400 -0.273 0.000 2.470 135 D HA 0.032 4.668 4.640 -0.007 0.000 0.226 135 D C 1.294 177.245 176.300 -0.582 0.000 1.196 135 D CA 0.355 54.174 54.000 -0.302 0.000 0.979 135 D CB 1.140 41.888 40.800 -0.086 0.000 1.059 135 D HN 0.671 nan 8.370 nan 0.000 0.515 136 Q N 2.675 122.071 119.800 -0.675 0.000 2.077 136 Q HA -0.207 4.129 4.340 -0.007 0.000 0.206 136 Q C 0.843 176.626 176.000 -0.361 0.000 0.989 136 Q CA 1.889 57.317 55.803 -0.624 0.000 0.853 136 Q CB 0.128 28.631 28.738 -0.392 0.000 0.907 136 Q HN 0.364 nan 8.270 nan 0.000 0.418 137 D N -0.195 120.066 120.400 -0.232 0.000 2.144 137 D HA -0.147 4.488 4.640 -0.007 0.000 0.199 137 D C 1.743 177.964 176.300 -0.132 0.000 0.984 137 D CA 1.218 55.139 54.000 -0.133 0.000 0.834 137 D CB -0.100 40.652 40.800 -0.080 0.000 0.955 137 D HN 0.353 nan 8.370 nan 0.000 0.465 138 E N 0.199 120.303 120.200 -0.160 0.000 2.107 138 E HA -0.019 4.327 4.350 -0.007 0.000 0.191 138 E C 2.483 178.901 176.600 -0.303 0.000 0.982 138 E CA 0.117 56.472 56.400 -0.074 0.000 0.809 138 E CB -0.219 29.568 29.700 0.146 0.000 0.756 138 E HN 0.342 nan 8.360 nan 0.000 0.459 139 L N 0.475 121.243 121.223 -0.757 0.000 2.083 139 L HA -0.154 4.182 4.340 -0.007 0.000 0.209 139 L C 2.490 179.065 176.870 -0.491 0.000 1.083 139 L CA 1.125 55.251 54.840 -1.190 0.000 0.752 139 L CB -0.476 40.479 42.059 -1.840 0.000 0.899 139 L HN 0.060 nan 8.230 nan 0.000 0.433 140 A N 0.027 122.744 122.820 -0.172 0.000 1.902 140 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 140 A C 2.325 179.980 177.584 0.117 0.000 1.181 140 A CA 1.616 53.739 52.037 0.144 0.000 0.623 140 A CB -0.323 18.724 19.000 0.079 0.000 0.818 140 A HN 0.293 nan 8.150 nan 0.000 0.443 141 K N -0.996 119.422 120.400 0.031 0.000 2.009 141 K HA -0.236 4.080 4.320 -0.007 0.000 0.210 141 K C 2.403 179.044 176.600 0.068 0.000 1.049 141 K CA 1.783 58.101 56.287 0.052 0.000 0.929 141 K CB -0.181 32.341 32.500 0.037 0.000 0.714 141 K HN 0.509 nan 8.250 nan 0.000 0.440 142 Q N 0.493 120.330 119.800 0.060 0.000 2.135 142 Q HA -0.181 4.154 4.340 -0.007 0.000 0.204 142 Q C 1.769 177.799 176.000 0.050 0.000 0.981 142 Q CA 1.547 57.392 55.803 0.070 0.000 0.856 142 Q CB -0.320 28.500 28.738 0.136 0.000 0.902 142 Q HN 0.270 nan 8.270 nan 0.000 0.425 143 F N -0.801 119.152 119.950 0.006 0.000 2.102 143 F HA -0.160 4.363 4.527 -0.007 0.000 0.298 143 F C 1.877 177.726 175.800 0.081 0.000 1.105 143 F CA 1.414 59.488 58.000 0.123 0.000 1.239 143 F CB -0.260 38.875 39.000 0.224 0.000 0.991 143 F HN -0.032 nan 8.300 nan 0.000 0.474 144 V N 0.825 120.862 119.914 0.205 0.000 2.427 144 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 144 V C 2.557 178.646 176.094 -0.009 0.000 1.051 144 V CA 2.073 64.441 62.300 0.115 0.000 1.048 144 V CB -0.793 31.108 31.823 0.129 0.000 0.666 144 V HN 0.303 nan 8.190 nan 0.000 0.456 145 R N -0.299 120.175 120.500 -0.043 0.000 2.081 145 R HA -0.178 4.158 4.340 -0.007 0.000 0.235 145 R C 2.207 178.390 176.300 -0.196 0.000 1.131 145 R CA 2.295 58.346 56.100 -0.082 0.000 0.960 145 R CB -0.472 29.795 30.300 -0.054 0.000 0.856 145 R HN 0.559 nan 8.270 nan 0.000 0.436 146 C N -0.782 118.268 119.300 -0.417 0.000 2.485 146 C HA 0.057 4.513 4.460 -0.007 0.000 0.278 146 C C 1.460 176.006 174.990 -0.739 0.000 1.356 146 C CA 0.039 58.623 59.018 -0.724 0.000 1.747 146 C CB -0.667 26.309 27.740 -1.274 0.000 2.001 146 C HN 0.527 nan 8.230 nan 0.000 0.501 147 Y N 0.161 120.380 120.300 -0.134 0.000 2.612 147 Y HA 0.282 4.828 4.550 -0.006 0.000 0.250 147 Y C 0.772 176.695 175.900 0.038 0.000 1.175 147 Y CA -0.457 57.602 58.100 -0.069 0.000 1.205 147 Y CB -0.310 38.075 38.460 -0.125 0.000 1.201 147 Y HN 0.266 nan 8.280 nan 0.000 0.532 148 E N 1.000 121.262 120.200 0.104 0.000 2.502 148 E HA -0.042 4.303 4.350 -0.007 0.000 0.261 148 E C 0.520 177.208 176.600 0.146 0.000 0.974 148 E CA 1.147 57.629 56.400 0.137 0.000 0.936 148 E CB 0.344 30.096 29.700 0.087 0.000 0.926 148 E HN 0.430 nan 8.360 nan 0.000 0.459 149 S N 0.900 116.705 115.700 0.174 0.000 2.857 149 S HA -0.228 4.238 4.470 -0.007 0.000 0.268 149 S C 0.118 174.849 174.600 0.219 0.000 1.297 149 S CA 1.066 59.368 58.200 0.170 0.000 1.280 149 S CB -0.971 62.298 63.200 0.116 0.000 1.562 149 S HN 0.738 nan 8.310 nan 0.000 0.661 150 Q N 0.015 119.931 119.800 0.194 0.000 2.260 150 Q HA 0.605 4.941 4.340 -0.007 0.000 0.242 150 Q C 0.032 175.999 176.000 -0.056 0.000 0.932 150 Q CA -0.179 55.679 55.803 0.092 0.000 0.891 150 Q CB 0.732 29.428 28.738 -0.071 0.000 1.222 150 Q HN 0.469 nan 8.270 nan 0.000 0.453 151 I N 2.043 122.456 120.570 -0.261 0.000 2.396 151 I HA 0.297 4.463 4.170 -0.007 0.000 0.292 151 I C -0.734 175.039 176.117 -0.573 0.000 0.999 151 I CA -0.122 60.964 61.300 -0.358 0.000 1.310 151 I CB 0.600 38.292 38.000 -0.514 0.000 1.404 151 I HN 0.441 nan 8.210 nan 0.000 0.496 152 F N 3.045 122.924 119.950 -0.117 0.000 2.603 152 F HA 0.583 5.105 4.527 -0.008 0.000 0.317 152 F C 0.013 175.740 175.800 -0.121 0.000 1.066 152 F CA -0.456 57.466 58.000 -0.130 0.000 0.941 152 F CB 2.303 41.267 39.000 -0.061 0.000 1.291 152 F HN 0.416 nan 8.300 nan 0.000 0.472 153 S N 0.989 116.732 115.700 0.071 0.000 2.556 153 S HA 0.689 5.155 4.470 -0.007 0.000 0.271 153 S C -3.341 171.266 174.600 0.012 0.000 1.135 153 S CA -1.889 56.334 58.200 0.038 0.000 0.858 153 S CB 2.320 65.544 63.200 0.040 0.000 1.114 153 S HN 0.150 nan 8.310 nan 0.000 0.468 154 P HA 0.141 nan 4.420 nan 0.000 0.266 154 P C 0.968 178.282 177.300 0.023 0.000 1.193 154 P CA 1.898 64.990 63.100 -0.015 0.000 0.770 154 P CB 0.372 32.066 31.700 -0.010 0.000 0.836 155 T N -1.776 112.764 114.554 -0.023 0.000 7.880 155 T HA -0.315 4.031 4.350 -0.007 0.000 0.303 155 T C 0.419 174.989 174.700 -0.216 0.000 2.087 155 T CA 0.983 63.096 62.100 0.022 0.000 3.396 155 T CB -2.259 66.752 68.868 0.239 0.000 1.703 155 T HN 0.607 nan 8.240 nan 0.000 0.997 156 Q N 0.806 120.281 119.800 -0.541 0.000 2.286 156 Q HA 0.408 4.744 4.340 -0.007 0.000 0.290 156 Q C -0.600 174.960 176.000 -0.733 0.000 1.049 156 Q CA -0.173 54.722 55.803 -1.513 0.000 0.923 156 Q CB 0.191 28.229 28.738 -1.167 0.000 1.183 156 Q HN 0.677 nan 8.270 nan 0.000 0.383 157 Y N 5.772 125.543 120.300 -0.880 0.000 2.341 157 Y HA 0.517 5.064 4.550 -0.005 0.000 0.338 157 Y C -0.875 174.935 175.900 -0.151 0.000 0.965 157 Y CA -1.160 56.764 58.100 -0.293 0.000 1.108 157 Y CB 0.813 39.214 38.460 -0.099 0.000 1.180 157 Y HN 0.673 nan 8.280 nan 0.000 0.458 158 L N 4.022 125.156 121.223 -0.148 0.000 2.491 158 L HA 0.724 5.060 4.340 -0.007 0.000 0.254 158 L C -1.932 174.851 176.870 -0.145 0.000 1.048 158 L CA -1.229 53.531 54.840 -0.134 0.000 0.855 158 L CB 2.520 44.544 42.059 -0.059 0.000 1.466 158 L HN 0.470 nan 8.230 nan 0.000 0.409 159 I N 1.984 122.516 120.570 -0.063 0.000 2.404 159 I HA 0.569 4.734 4.170 -0.007 0.000 0.293 159 I C -0.479 175.727 176.117 0.148 0.000 0.992 159 I CA -0.382 60.920 61.300 0.003 0.000 1.149 159 I CB 1.912 39.871 38.000 -0.068 0.000 1.315 159 I HN 0.690 nan 8.210 nan 0.000 0.446 160 M N 6.299 126.059 119.600 0.266 0.000 2.393 160 M HA 0.413 4.889 4.480 -0.007 0.000 0.299 160 M C -1.126 175.451 176.300 0.461 0.000 1.103 160 M CA -0.450 55.085 55.300 0.391 0.000 0.910 160 M CB 2.366 35.252 32.600 0.477 0.000 1.659 160 M HN 0.619 nan 8.290 nan 0.000 0.445 161 E N 3.747 124.202 120.200 0.425 0.000 2.249 161 E HA 0.371 4.717 4.350 -0.007 0.000 0.280 161 E C -2.184 174.739 176.600 0.539 0.000 1.016 161 E CA -0.414 56.336 56.400 0.584 0.000 0.830 161 E CB 1.222 31.235 29.700 0.522 0.000 1.081 161 E HN 0.624 nan 8.360 nan 0.000 0.395 162 F N 4.222 124.418 119.950 0.409 0.000 2.730 162 F HA 0.185 4.708 4.527 -0.006 0.000 0.335 162 F C -0.846 175.100 175.800 0.243 0.000 1.212 162 F CA -0.490 57.641 58.000 0.218 0.000 1.016 162 F CB 1.003 39.986 39.000 -0.028 0.000 1.290 162 F HN 0.672 nan 8.300 nan 0.000 0.495 163 Q N 4.643 124.218 119.800 -0.375 0.000 2.443 163 Q HA -0.201 4.135 4.340 -0.007 0.000 0.337 163 Q C 1.126 176.925 176.000 -0.335 0.000 1.401 163 Q CA 1.133 56.693 55.803 -0.405 0.000 0.943 163 Q CB -1.536 26.818 28.738 -0.640 0.000 1.177 163 Q HN 1.514 nan 8.270 nan 0.000 0.394 164 G N -0.725 107.922 108.800 -0.254 0.000 2.184 164 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.264 164 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.264 164 G C -0.083 174.478 174.900 -0.565 0.000 0.975 164 G CA 0.591 45.448 45.100 -0.406 0.000 0.642 164 G HN 0.641 nan 8.290 nan 0.000 0.536 165 H N -0.783 118.289 119.070 0.004 0.000 2.569 165 H HA 0.605 5.157 4.556 -0.007 0.000 0.357 165 H C -0.241 175.126 175.328 0.066 0.000 1.153 165 H CA -0.904 55.089 56.048 -0.093 0.000 1.193 165 H CB 1.004 30.773 29.762 0.011 0.000 1.602 165 H HN 0.164 nan 8.280 nan 0.000 0.523 166 F N 1.683 121.633 119.950 -0.000 0.000 2.422 166 F HA 0.386 4.908 4.527 -0.007 0.000 0.333 166 F C -0.303 175.354 175.800 -0.238 0.000 1.095 166 F CA -0.670 57.356 58.000 0.043 0.000 1.038 166 F CB 1.071 40.109 39.000 0.064 0.000 1.156 166 F HN 0.261 nan 8.300 nan 0.000 0.483 167 F N 0.314 120.422 119.950 0.263 0.000 2.588 167 F HA 0.331 4.853 4.527 -0.008 0.000 0.314 167 F C -0.496 175.364 175.800 0.101 0.000 1.069 167 F CA -1.216 56.849 58.000 0.109 0.000 0.931 167 F CB 1.379 40.377 39.000 -0.003 0.000 1.260 167 F HN 0.272 nan 8.300 nan 0.000 0.465 168 D N 3.007 123.573 120.400 0.278 0.000 2.232 168 D HA 0.468 5.104 4.640 -0.007 0.000 0.242 168 D C -0.648 175.798 176.300 0.244 0.000 1.093 168 D CA -0.026 54.069 54.000 0.158 0.000 0.845 168 D CB 1.673 42.596 40.800 0.205 0.000 1.124 168 D HN 0.297 nan 8.370 nan 0.000 0.467 169 L N 2.049 123.378 121.223 0.178 0.000 2.341 169 L HA 0.419 4.755 4.340 -0.007 0.000 0.278 169 L C 0.023 177.032 176.870 0.230 0.000 1.005 169 L CA -0.961 54.001 54.840 0.203 0.000 0.818 169 L CB 1.640 43.815 42.059 0.192 0.000 1.259 169 L HN 0.018 nan 8.230 nan 0.000 0.418 170 K N 3.900 124.403 120.400 0.172 0.000 2.450 170 K HA 0.426 4.742 4.320 -0.007 0.000 0.257 170 K C -0.743 175.824 176.600 -0.056 0.000 0.953 170 K CA -0.468 55.873 56.287 0.090 0.000 0.844 170 K CB 0.896 33.412 32.500 0.027 0.000 1.103 170 K HN 0.334 nan 8.250 nan 0.000 0.429 171 I N 5.691 126.189 120.570 -0.120 0.000 2.494 171 I HA 0.082 4.248 4.170 -0.007 0.000 0.289 171 I C 1.545 177.578 176.117 -0.139 0.000 1.106 171 I CA 0.390 61.591 61.300 -0.165 0.000 1.369 171 I CB 0.584 38.491 38.000 -0.156 0.000 1.410 171 I HN 0.794 nan 8.210 nan 0.000 0.523 172 R N 6.936 127.343 120.500 -0.155 0.000 2.055 172 R HA -0.007 4.329 4.340 -0.007 0.000 0.228 172 R C 0.443 176.662 176.300 -0.134 0.000 1.143 172 R CA 1.089 57.096 56.100 -0.156 0.000 0.945 172 R CB 0.374 30.540 30.300 -0.224 0.000 0.841 172 R HN 0.886 nan 8.270 nan 0.000 0.429 173 N N -1.510 117.107 118.700 -0.138 0.000 2.732 173 N HA 0.267 5.003 4.740 -0.007 0.000 0.259 173 N C -1.593 173.864 175.510 -0.088 0.000 1.402 173 N CA -0.815 52.175 53.050 -0.100 0.000 0.829 173 N CB 2.261 40.688 38.487 -0.101 0.000 1.495 173 N HN -0.093 nan 8.380 nan 0.000 0.511 174 V N -0.057 119.826 119.914 -0.053 0.000 3.078 174 V HA 0.431 4.547 4.120 -0.007 0.000 0.311 174 V C -1.227 174.859 176.094 -0.013 0.000 1.138 174 V CA -0.513 61.768 62.300 -0.032 0.000 1.007 174 V CB 2.130 33.951 31.823 -0.004 0.000 1.045 174 V HN 0.893 nan 8.190 nan 0.000 0.432 175 Q N 2.295 122.095 119.800 0.001 0.000 2.414 175 Q HA 0.736 5.072 4.340 -0.007 0.000 0.256 175 Q C -0.717 175.305 176.000 0.037 0.000 0.974 175 Q CA -0.085 55.725 55.803 0.013 0.000 0.723 175 Q CB 1.512 30.254 28.738 0.007 0.000 1.281 175 Q HN 1.052 nan 8.270 nan 0.000 0.470 176 A N 4.428 127.276 122.820 0.046 0.000 2.304 176 A HA 0.795 5.111 4.320 -0.007 0.000 0.271 176 A C -0.536 177.095 177.584 0.078 0.000 1.091 176 A CA -0.332 51.748 52.037 0.072 0.000 0.812 176 A CB 0.533 19.576 19.000 0.071 0.000 1.056 176 A HN 0.796 nan 8.150 nan 0.000 0.489 177 I N 1.059 121.697 120.570 0.114 0.000 2.610 177 I HA 0.179 4.345 4.170 -0.007 0.000 0.289 177 I C -1.344 174.858 176.117 0.142 0.000 1.163 177 I CA -0.851 60.511 61.300 0.103 0.000 1.044 177 I CB 2.204 40.258 38.000 0.091 0.000 1.251 177 I HN 0.553 nan 8.210 nan 0.000 0.424 178 D N 4.359 124.822 120.400 0.106 0.000 2.472 178 D HA 0.039 4.675 4.640 -0.007 0.000 0.237 178 D C 1.029 177.381 176.300 0.087 0.000 1.141 178 D CA -0.202 53.871 54.000 0.122 0.000 0.875 178 D CB 0.897 41.746 40.800 0.082 0.000 1.192 178 D HN 0.386 nan 8.370 nan 0.000 0.450 179 L N 2.846 124.131 121.223 0.104 0.000 2.056 179 L HA -0.244 4.092 4.340 -0.007 0.000 0.237 179 L C 1.987 178.760 176.870 -0.162 0.000 1.106 179 L CA 2.727 57.488 54.840 -0.131 0.000 0.829 179 L CB -1.109 40.928 42.059 -0.036 0.000 0.924 179 L HN 0.607 nan 8.230 nan 0.000 0.447 180 G N -1.692 107.069 108.800 -0.066 0.000 2.985 180 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.209 180 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.209 180 G C 0.210 175.090 174.900 -0.033 0.000 1.165 180 G CA 0.072 45.138 45.100 -0.057 0.000 0.776 180 G HN 0.439 nan 8.290 nan 0.000 0.541 181 D N 0.147 120.538 120.400 -0.016 0.000 2.372 181 D HA 0.104 4.739 4.640 -0.007 0.000 0.243 181 D C 1.807 178.103 176.300 -0.007 0.000 1.121 181 D CA -0.278 53.721 54.000 -0.002 0.000 0.898 181 D CB 1.442 42.251 40.800 0.015 0.000 1.202 181 D HN 0.274 nan 8.370 nan 0.000 0.428 182 I N -1.688 118.881 120.570 -0.002 0.000 3.578 182 I HA 0.150 4.316 4.170 -0.007 0.000 0.295 182 I C 0.446 176.566 176.117 0.005 0.000 1.280 182 I CA 0.247 61.546 61.300 -0.002 0.000 1.347 182 I CB -0.076 37.923 38.000 -0.002 0.000 1.051 182 I HN 0.323 nan 8.210 nan 0.000 0.460 183 E N 1.063 121.269 120.200 0.010 0.000 2.407 183 E HA 0.481 4.826 4.350 -0.007 0.000 0.279 183 E C -3.018 173.594 176.600 0.020 0.000 1.012 183 E CA -2.118 54.290 56.400 0.014 0.000 0.800 183 E CB 1.185 30.891 29.700 0.010 0.000 1.276 183 E HN -0.186 nan 8.360 nan 0.000 0.452 184 P HA 0.074 nan 4.420 nan 0.000 0.269 184 P C -0.134 177.178 177.300 0.020 0.000 1.215 184 P CA -0.089 63.027 63.100 0.026 0.000 0.780 184 P CB 0.970 32.684 31.700 0.024 0.000 0.898 185 T N -1.334 113.233 114.554 0.021 0.000 3.043 185 T HA 0.120 4.466 4.350 -0.007 0.000 0.272 185 T C 0.671 175.378 174.700 0.011 0.000 0.990 185 T CA 0.035 62.144 62.100 0.015 0.000 0.897 185 T CB 0.022 68.900 68.868 0.016 0.000 1.111 185 T HN 0.624 nan 8.240 nan 0.000 0.529 186 S N 0.613 116.321 115.700 0.013 0.000 2.634 186 S HA 0.883 5.349 4.470 -0.007 0.000 0.296 186 S C -0.130 174.473 174.600 0.006 0.000 1.104 186 S CA -1.000 57.204 58.200 0.008 0.000 0.920 186 S CB 1.875 65.080 63.200 0.009 0.000 1.111 186 S HN 0.269 nan 8.310 nan 0.000 0.493 187 A N 1.124 123.944 122.820 0.000 0.000 2.327 187 A HA 0.598 4.914 4.320 -0.007 0.000 0.255 187 A C 0.241 177.822 177.584 -0.004 0.000 1.099 187 A CA -0.635 51.400 52.037 -0.003 0.000 0.801 187 A CB -0.182 18.813 19.000 -0.008 0.000 1.062 187 A HN 1.014 nan 8.150 nan 0.000 0.496 188 V N 0.664 120.573 119.914 -0.010 0.000 2.694 188 V HA 0.302 4.418 4.120 -0.007 0.000 0.306 188 V C 0.919 177.002 176.094 -0.019 0.000 1.054 188 V CA 0.801 63.091 62.300 -0.016 0.000 1.161 188 V CB 0.205 32.013 31.823 -0.025 0.000 0.916 188 V HN 1.066 nan 8.190 nan 0.000 0.490 189 A N 3.650 126.459 122.820 -0.018 0.000 2.324 189 A HA 0.700 5.016 4.320 -0.007 0.000 0.330 189 A C 0.704 178.272 177.584 -0.027 0.000 1.165 189 A CA 0.139 52.166 52.037 -0.016 0.000 0.813 189 A CB 1.395 20.394 19.000 -0.002 0.000 1.197 189 A HN 0.997 nan 8.150 nan 0.000 0.484 190 T N -0.864 113.674 114.554 -0.027 0.000 3.003 190 T HA 0.380 4.726 4.350 -0.007 0.000 0.261 190 T C 0.779 175.467 174.700 -0.020 0.000 1.003 190 T CA 0.547 62.626 62.100 -0.035 0.000 0.917 190 T CB -0.005 68.837 68.868 -0.044 0.000 1.084 190 T HN 1.069 nan 8.240 nan 0.000 0.522 191 G N 0.852 109.646 108.800 -0.009 0.000 2.389 191 G HA2 0.576 4.532 3.960 -0.007 0.000 0.317 191 G HA3 0.576 4.532 3.960 -0.007 0.000 0.317 191 G C 0.591 175.499 174.900 0.013 0.000 1.137 191 G CA -0.887 44.212 45.100 -0.001 0.000 0.870 191 G HN 0.328 nan 8.290 nan 0.000 0.496 192 I N 0.501 121.080 120.570 0.015 0.000 2.700 192 I HA -0.156 4.010 4.170 -0.007 0.000 0.261 192 I C 2.118 178.231 176.117 -0.006 0.000 1.219 192 I CA 1.162 62.475 61.300 0.022 0.000 1.463 192 I CB 0.139 38.134 38.000 -0.008 0.000 1.092 192 I HN 0.700 nan 8.210 nan 0.000 0.452 193 E N -0.192 120.018 120.200 0.016 0.000 2.150 193 E HA -0.077 4.269 4.350 -0.007 0.000 0.193 193 E C 0.733 177.427 176.600 0.157 0.000 0.985 193 E CA 0.689 57.144 56.400 0.092 0.000 0.814 193 E CB -0.466 29.275 29.700 0.068 0.000 0.752 193 E HN 0.310 nan 8.360 nan 0.000 0.466 194 T N 2.017 116.624 114.554 0.089 0.000 2.737 194 T HA 0.251 4.597 4.350 -0.007 0.000 0.296 194 T C -0.235 174.516 174.700 0.085 0.000 0.922 194 T CA -0.268 61.891 62.100 0.097 0.000 1.079 194 T CB 0.452 69.351 68.868 0.051 0.000 0.892 194 T HN 0.001 nan 8.240 nan 0.000 0.514 195 K N 1.848 122.322 120.400 0.123 0.000 2.316 195 K HA 0.741 5.057 4.320 -0.007 0.000 0.251 195 K C -0.037 176.594 176.600 0.052 0.000 0.934 195 K CA -1.044 55.269 56.287 0.045 0.000 0.802 195 K CB 2.490 34.964 32.500 -0.043 0.000 1.171 195 K HN 0.674 nan 8.250 nan 0.000 0.426 196 G N 1.685 110.494 108.800 0.016 0.000 2.696 196 G HA2 0.504 4.460 3.960 -0.007 0.000 0.295 196 G HA3 0.504 4.460 3.960 -0.007 0.000 0.295 196 G C -1.054 173.828 174.900 -0.029 0.000 1.398 196 G CA -0.821 44.282 45.100 0.004 0.000 0.920 196 G HN 0.462 nan 8.290 nan 0.000 0.492 197 I N 1.097 121.583 120.570 -0.140 0.000 2.371 197 I HA 0.179 4.345 4.170 -0.007 0.000 0.290 197 I C 0.017 176.164 176.117 0.049 0.000 1.028 197 I CA -0.549 60.665 61.300 -0.143 0.000 1.345 197 I CB 1.541 39.252 38.000 -0.480 0.000 1.407 197 I HN 0.287 nan 8.210 nan 0.000 0.501 198 L N 8.187 129.532 121.223 0.203 0.000 2.360 198 L HA 0.292 4.628 4.340 -0.007 0.000 0.276 198 L C 0.428 177.439 176.870 0.234 0.000 1.121 198 L CA 0.616 55.619 54.840 0.272 0.000 0.845 198 L CB 0.642 42.949 42.059 0.414 0.000 1.143 198 L HN 0.772 nan 8.230 nan 0.000 0.452 199 T N 0.767 115.461 114.554 0.233 0.000 2.910 199 T HA 0.439 4.785 4.350 -0.007 0.000 0.287 199 T C 0.787 175.586 174.700 0.164 0.000 1.050 199 T CA -0.783 61.450 62.100 0.223 0.000 1.011 199 T CB 1.125 70.157 68.868 0.273 0.000 1.195 199 T HN 0.594 nan 8.240 nan 0.000 0.540 200 K N -0.156 120.321 120.400 0.129 0.000 2.442 200 K HA -0.019 4.296 4.320 -0.007 0.000 0.198 200 K C 1.359 178.009 176.600 0.082 0.000 1.042 200 K CA 0.905 57.249 56.287 0.097 0.000 0.958 200 K CB -0.055 32.489 32.500 0.073 0.000 0.766 200 K HN 0.416 nan 8.250 nan 0.000 0.474 201 Q N -0.098 119.755 119.800 0.087 0.000 2.282 201 Q HA 0.080 4.416 4.340 -0.007 0.000 0.206 201 Q C -0.347 175.694 176.000 0.068 0.000 0.878 201 Q CA 0.276 56.118 55.803 0.065 0.000 0.944 201 Q CB 0.964 29.733 28.738 0.053 0.000 1.100 201 Q HN 0.010 nan 8.270 nan 0.000 0.509 202 T N 1.492 116.099 114.554 0.089 0.000 2.834 202 T HA 0.051 4.396 4.350 -0.007 0.000 0.298 202 T C -0.136 174.583 174.700 0.032 0.000 0.966 202 T CA -0.193 61.951 62.100 0.074 0.000 1.141 202 T CB 0.640 69.569 68.868 0.101 0.000 0.905 202 T HN 0.177 nan 8.240 nan 0.000 0.535 203 Q N 3.574 123.377 119.800 0.005 0.000 2.288 203 Q HA 0.329 4.664 4.340 -0.007 0.000 0.258 203 Q C -0.897 175.054 176.000 -0.082 0.000 0.957 203 Q CA -0.234 55.554 55.803 -0.025 0.000 0.919 203 Q CB 0.322 29.048 28.738 -0.021 0.000 1.185 203 Q HN 0.622 nan 8.270 nan 0.000 0.408 204 I N 4.278 124.777 120.570 -0.118 0.000 2.354 204 I HA 0.330 4.496 4.170 -0.007 0.000 0.292 204 I C -0.551 175.395 176.117 -0.285 0.000 0.989 204 I CA -0.837 60.296 61.300 -0.278 0.000 1.188 204 I CB 1.441 39.256 38.000 -0.308 0.000 1.342 204 I HN 0.544 nan 8.210 nan 0.000 0.457 205 N N 6.714 125.198 118.700 -0.360 0.000 2.407 205 N HA 0.451 5.187 4.740 -0.007 0.000 0.277 205 N C -1.202 174.086 175.510 -0.369 0.000 0.995 205 N CA -0.403 52.491 53.050 -0.260 0.000 0.903 205 N CB 1.999 40.457 38.487 -0.048 0.000 1.218 205 N HN 0.304 nan 8.380 nan 0.000 0.487 206 F N 1.766 121.571 119.950 -0.242 0.000 2.421 206 F HA 0.529 5.052 4.527 -0.007 0.000 0.337 206 F C 0.001 175.747 175.800 -0.090 0.000 1.105 206 F CA -0.533 57.419 58.000 -0.081 0.000 1.049 206 F CB 0.919 39.840 39.000 -0.132 0.000 1.139 206 F HN 0.282 nan 8.300 nan 0.000 0.479 207 F N 1.790 121.887 119.950 0.245 0.000 2.593 207 F HA 0.622 5.146 4.527 -0.004 0.000 0.320 207 F C 0.048 175.880 175.800 0.053 0.000 1.060 207 F CA -1.336 56.732 58.000 0.113 0.000 0.940 207 F CB 1.929 40.940 39.000 0.018 0.000 1.268 207 F HN 0.460 nan 8.300 nan 0.000 0.475 208 K N 0.000 120.455 120.400 0.092 0.000 2.780 208 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 208 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 208 K CB 0.000 32.563 32.500 0.105 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543