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 2bj0_1_D DATA FIRST_RESID 1 DATA SEQUENCE QIRWTLLNQI TGESDVIPLS NNTPLNVSLN FKLMNIVEAD TEKDQVEVVL DATA SEQUENCE WTQASWKVPY YSSLLSSSSL DQVSLPVSKM WTPDLSFYNA IAAPELLSAD DATA SEQUENCE RVVVSKDGSV IYVPSQRVRF TcDLINVDTE PGATcRIKVG SWTHDNKQFA DATA SEQUENCE LITGEEGVVN IAEYFDSPKF DLLSATQSLN RKKYSCCENM YDDIEITFAF DATA SEQUENCE RKK 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.900 176.000 -0.167 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 1 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 2 I N -1.793 118.512 120.570 -0.442 0.000 3.042 2 I HA 0.566 4.736 4.170 0.000 0.000 0.310 2 I C -0.372 175.390 176.117 -0.593 0.000 1.117 2 I CA -1.382 59.572 61.300 -0.575 0.000 1.003 2 I CB 2.281 39.819 38.000 -0.770 0.000 1.228 2 I HN -0.088 nan 8.210 nan 0.000 0.443 3 R N 2.075 122.368 120.500 -0.345 0.000 2.853 3 R HA 0.117 4.457 4.340 0.000 0.000 0.238 3 R C -0.225 175.990 176.300 -0.142 0.000 1.538 3 R CA 0.235 56.237 56.100 -0.163 0.000 1.166 3 R CB -0.220 30.033 30.300 -0.078 0.000 1.201 3 R HN 0.780 nan 8.270 nan 0.000 0.606 4 W N 0.730 122.027 121.300 -0.004 0.000 2.331 4 W HA -0.233 4.427 4.660 0.000 0.000 0.291 4 W C 2.369 178.888 176.519 0.001 0.000 1.214 4 W CA 1.683 59.024 57.345 -0.006 0.000 1.228 4 W CB -0.083 29.373 29.460 -0.006 0.000 1.135 4 W HN 0.490 nan 8.180 nan 0.000 0.537 5 T N -1.790 112.893 114.554 0.214 0.000 3.023 5 T HA -0.129 4.221 4.350 0.000 0.000 0.266 5 T C 1.710 176.470 174.700 0.100 0.000 1.093 5 T CA 1.008 63.192 62.100 0.140 0.000 1.129 5 T CB -0.580 68.351 68.868 0.105 0.000 0.899 5 T HN 0.045 nan 8.240 nan 0.000 0.491 6 L N 0.616 121.884 121.223 0.075 0.000 2.046 6 L HA 0.156 4.496 4.340 0.000 0.000 0.208 6 L C 2.221 179.135 176.870 0.072 0.000 1.077 6 L CA 1.393 56.279 54.840 0.075 0.000 0.747 6 L CB -1.126 40.963 42.059 0.050 0.000 0.896 6 L HN 0.219 nan 8.230 nan 0.000 0.432 7 L N 0.247 121.487 121.223 0.030 0.000 2.127 7 L HA -0.222 4.118 4.340 0.000 0.000 0.211 7 L C 2.213 179.127 176.870 0.073 0.000 1.089 7 L CA 1.532 56.381 54.840 0.016 0.000 0.757 7 L CB -1.083 40.992 42.059 0.027 0.000 0.899 7 L HN 0.418 nan 8.230 nan 0.000 0.434 8 N N -0.768 117.993 118.700 0.102 0.000 2.149 8 N HA -0.247 4.493 4.740 0.000 0.000 0.188 8 N C 1.746 177.311 175.510 0.091 0.000 1.019 8 N CA 1.300 54.406 53.050 0.093 0.000 0.857 8 N CB -0.296 38.243 38.487 0.087 0.000 0.997 8 N HN 0.573 nan 8.380 nan 0.000 0.426 9 Q N 0.441 120.304 119.800 0.104 0.000 2.083 9 Q HA 0.015 4.355 4.340 0.000 0.000 0.198 9 Q C 2.005 178.120 176.000 0.192 0.000 0.969 9 Q CA 0.771 56.647 55.803 0.123 0.000 0.838 9 Q CB 0.008 28.813 28.738 0.111 0.000 0.900 9 Q HN 0.338 nan 8.270 nan 0.000 0.436 10 I N 0.371 121.061 120.570 0.199 0.000 2.179 10 I HA -0.264 3.906 4.170 0.000 0.000 0.242 10 I C 2.187 178.389 176.117 0.140 0.000 1.088 10 I CA 1.494 62.900 61.300 0.177 0.000 1.357 10 I CB -0.328 37.600 38.000 -0.119 0.000 1.051 10 I HN 0.225 nan 8.210 nan 0.000 0.409 11 T N 0.333 114.942 114.554 0.093 0.000 2.777 11 T HA -0.087 4.263 4.350 0.000 0.000 0.266 11 T C 1.942 176.707 174.700 0.108 0.000 1.040 11 T CA 1.348 63.503 62.100 0.093 0.000 1.141 11 T CB -0.689 68.222 68.868 0.071 0.000 0.868 11 T HN 0.570 nan 8.240 nan 0.000 0.444 12 G N 1.354 110.217 108.800 0.105 0.000 2.450 12 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 12 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 12 G C 1.279 176.245 174.900 0.110 0.000 1.130 12 G CA 0.506 45.663 45.100 0.094 0.000 0.760 12 G HN 0.525 nan 8.290 nan 0.000 0.557 13 E N 0.562 120.851 120.200 0.149 0.000 2.465 13 E HA 0.035 4.385 4.350 0.000 0.000 0.191 13 E C 2.375 179.097 176.600 0.203 0.000 1.053 13 E CA 0.379 56.878 56.400 0.164 0.000 0.869 13 E CB 0.283 30.103 29.700 0.199 0.000 0.977 13 E HN 0.550 nan 8.360 nan 0.000 0.483 14 S N 0.788 116.612 115.700 0.206 0.000 2.474 14 S HA -0.148 4.322 4.470 0.000 0.000 0.235 14 S C 1.286 176.063 174.600 0.295 0.000 0.997 14 S CA 0.774 59.131 58.200 0.262 0.000 0.949 14 S CB -0.035 63.281 63.200 0.194 0.000 0.766 14 S HN 0.088 nan 8.310 nan 0.000 0.517 15 D N 1.076 121.609 120.400 0.221 0.000 2.263 15 D HA 0.089 4.729 4.640 0.000 0.000 0.208 15 D C 0.270 176.749 176.300 0.298 0.000 0.971 15 D CA 0.588 54.721 54.000 0.222 0.000 0.867 15 D CB 0.004 40.891 40.800 0.145 0.000 0.929 15 D HN 0.322 nan 8.370 nan 0.000 0.492 16 V N 1.043 121.116 119.914 0.264 0.000 2.656 16 V HA 0.244 4.364 4.120 0.000 0.000 0.307 16 V C 0.174 176.190 176.094 -0.131 0.000 1.051 16 V CA -1.210 61.183 62.300 0.156 0.000 0.893 16 V CB 2.839 34.709 31.823 0.079 0.000 0.999 16 V HN -0.060 nan 8.190 nan 0.000 0.426 17 I N 7.001 127.298 120.570 -0.455 0.000 2.775 17 I HA 0.151 4.321 4.170 0.000 0.000 0.290 17 I C -1.785 173.902 176.117 -0.717 0.000 1.203 17 I CA -0.840 59.670 61.300 -1.316 0.000 1.433 17 I CB 1.278 38.666 38.000 -1.020 0.000 1.354 17 I HN 0.493 nan 8.210 nan 0.000 0.579 18 P HA 0.254 nan 4.420 nan 0.000 0.262 18 P C -1.080 176.062 177.300 -0.263 0.000 1.620 18 P CA -0.073 62.852 63.100 -0.292 0.000 1.089 18 P CB 0.206 31.803 31.700 -0.172 0.000 1.601 19 L N 2.097 123.205 121.223 -0.191 0.000 2.360 19 L HA 0.554 4.894 4.340 0.000 0.000 0.271 19 L C 0.873 177.700 176.870 -0.073 0.000 1.057 19 L CA -0.491 54.266 54.840 -0.139 0.000 0.803 19 L CB 1.251 43.238 42.059 -0.121 0.000 1.207 19 L HN 0.298 nan 8.230 nan 0.000 0.445 20 S N 0.383 116.046 115.700 -0.061 0.000 2.568 20 S HA 0.674 5.144 4.470 0.000 0.000 0.293 20 S C -0.481 174.095 174.600 -0.039 0.000 1.089 20 S CA -0.905 57.273 58.200 -0.037 0.000 0.945 20 S CB 2.085 65.273 63.200 -0.020 0.000 1.077 20 S HN 0.837 nan 8.310 nan 0.000 0.485 21 N N 1.942 120.623 118.700 -0.031 0.000 1.232 21 N HA -0.243 4.497 4.740 0.000 0.000 0.136 21 N C -0.368 175.124 175.510 -0.030 0.000 0.858 21 N CA 1.663 54.696 53.050 -0.028 0.000 0.928 21 N CB -1.320 37.151 38.487 -0.027 0.000 1.138 21 N HN 0.956 nan 8.380 nan 0.000 0.571 22 N N -1.074 117.608 118.700 -0.029 0.000 2.299 22 N HA 0.244 4.984 4.740 0.000 0.000 0.246 22 N C -1.103 174.388 175.510 -0.033 0.000 1.254 22 N CA -0.153 52.879 53.050 -0.030 0.000 0.879 22 N CB 0.223 38.697 38.487 -0.022 0.000 1.214 22 N HN 0.507 nan 8.380 nan 0.000 0.510 23 T N 1.728 116.259 114.554 -0.038 0.000 2.907 23 T HA 0.269 4.619 4.350 0.000 0.000 0.298 23 T C -2.435 172.233 174.700 -0.053 0.000 1.017 23 T CA -1.021 61.055 62.100 -0.040 0.000 1.118 23 T CB 1.042 69.885 68.868 -0.041 0.000 0.948 23 T HN 0.112 nan 8.240 nan 0.000 0.531 24 P HA 0.135 nan 4.420 nan 0.000 0.268 24 P C -0.244 176.997 177.300 -0.099 0.000 1.205 24 P CA -0.718 62.345 63.100 -0.061 0.000 0.771 24 P CB 0.469 32.150 31.700 -0.032 0.000 0.858 25 L N 3.543 124.670 121.223 -0.159 0.000 2.455 25 L HA 0.094 4.434 4.340 0.000 0.000 0.272 25 L C 0.191 176.936 176.870 -0.209 0.000 1.174 25 L CA 0.349 55.065 54.840 -0.206 0.000 0.869 25 L CB -0.711 41.141 42.059 -0.346 0.000 1.130 25 L HN 0.286 nan 8.230 nan 0.000 0.474 26 N N 3.603 122.223 118.700 -0.134 0.000 2.422 26 N HA 0.385 5.125 4.740 0.000 0.000 0.264 26 N C -1.297 174.138 175.510 -0.125 0.000 1.063 26 N CA -0.569 52.411 53.050 -0.116 0.000 0.959 26 N CB 1.246 39.704 38.487 -0.050 0.000 1.087 26 N HN 0.362 nan 8.380 nan 0.000 0.483 27 V N 1.769 121.552 119.914 -0.220 0.000 2.378 27 V HA 0.247 4.367 4.120 0.000 0.000 0.288 27 V C -0.047 176.027 176.094 -0.034 0.000 1.016 27 V CA -0.707 61.490 62.300 -0.171 0.000 0.840 27 V CB 1.380 32.850 31.823 -0.589 0.000 0.994 27 V HN 0.637 nan 8.190 nan 0.000 0.431 28 S N 6.659 122.389 115.700 0.051 0.000 2.499 28 S HA 0.724 5.194 4.470 0.000 0.000 0.279 28 S C -0.807 173.810 174.600 0.028 0.000 1.219 28 S CA -0.467 57.757 58.200 0.040 0.000 1.062 28 S CB 0.345 63.565 63.200 0.033 0.000 0.978 28 S HN 0.590 nan 8.310 nan 0.000 0.489 29 L N 5.226 126.439 121.223 -0.018 0.000 2.376 29 L HA 0.566 4.906 4.340 0.000 0.000 0.275 29 L C -0.476 176.227 176.870 -0.278 0.000 0.987 29 L CA -0.801 53.934 54.840 -0.175 0.000 0.828 29 L CB 1.842 43.809 42.059 -0.153 0.000 1.249 29 L HN 0.639 nan 8.230 nan 0.000 0.409 30 N N 2.389 120.861 118.700 -0.380 0.000 2.328 30 N HA 0.659 5.399 4.740 0.000 0.000 0.299 30 N C -1.335 173.871 175.510 -0.506 0.000 1.179 30 N CA -0.386 52.485 53.050 -0.299 0.000 0.793 30 N CB 2.584 41.029 38.487 -0.069 0.000 1.366 30 N HN 0.192 nan 8.380 nan 0.000 0.493 31 F N 0.295 120.303 119.950 0.097 0.000 2.551 31 F HA 0.443 4.970 4.527 0.000 0.000 0.316 31 F C 0.211 176.050 175.800 0.066 0.000 1.089 31 F CA -0.791 57.277 58.000 0.113 0.000 0.915 31 F CB 1.790 40.856 39.000 0.109 0.000 1.186 31 F HN -0.112 nan 8.300 nan 0.000 0.456 32 K N 3.168 123.732 120.400 0.273 0.000 2.502 32 K HA 0.396 4.716 4.320 0.000 0.000 0.254 32 K C -1.392 175.221 176.600 0.023 0.000 0.947 32 K CA -0.805 55.527 56.287 0.075 0.000 0.834 32 K CB 2.480 34.991 32.500 0.019 0.000 1.112 32 K HN 0.513 nan 8.250 nan 0.000 0.427 33 L N 4.704 125.915 121.223 -0.021 0.000 2.325 33 L HA 0.143 4.483 4.340 0.000 0.000 0.284 33 L C 0.919 177.790 176.870 0.002 0.000 1.089 33 L CA 0.363 55.175 54.840 -0.047 0.000 0.836 33 L CB 0.408 42.376 42.059 -0.153 0.000 1.184 33 L HN 0.545 nan 8.230 nan 0.000 0.444 34 M N 2.709 122.236 119.600 -0.123 0.000 2.486 34 M HA 0.248 4.728 4.480 0.000 0.000 0.264 34 M C 0.326 176.384 176.300 -0.404 0.000 1.125 34 M CA 0.466 55.607 55.300 -0.266 0.000 1.144 34 M CB -0.912 31.449 32.600 -0.397 0.000 1.353 34 M HN 0.687 nan 8.290 nan 0.000 0.466 35 N N -0.424 118.095 118.700 -0.301 0.000 3.452 35 N HA 0.337 5.077 4.740 0.000 0.000 0.231 35 N C -2.127 173.321 175.510 -0.103 0.000 1.264 35 N CA -0.341 52.444 53.050 -0.442 0.000 0.928 35 N CB 1.446 39.749 38.487 -0.307 0.000 1.547 35 N HN -0.001 nan 8.380 nan 0.000 0.509 36 I N 2.063 122.621 120.570 -0.020 0.000 2.382 36 I HA 0.269 4.440 4.170 0.000 0.000 0.286 36 I C 1.299 177.435 176.117 0.030 0.000 1.002 36 I CA -0.610 60.624 61.300 -0.111 0.000 1.135 36 I CB 1.828 39.562 38.000 -0.444 0.000 1.288 36 I HN 0.464 nan 8.210 nan 0.000 0.448 37 V N 1.355 121.277 119.914 0.014 0.000 3.605 37 V HA 0.424 4.544 4.120 0.000 0.000 0.284 37 V C 0.130 176.304 176.094 0.133 0.000 1.386 37 V CA 0.220 62.579 62.300 0.098 0.000 1.053 37 V CB 0.151 31.991 31.823 0.029 0.000 0.857 37 V HN 0.734 nan 8.190 nan 0.000 0.436 38 E N 0.572 120.821 120.200 0.083 0.000 2.304 38 E HA 0.755 5.105 4.350 0.000 0.000 0.277 38 E C -0.991 175.651 176.600 0.069 0.000 0.898 38 E CA 0.185 56.652 56.400 0.112 0.000 0.764 38 E CB 2.107 31.840 29.700 0.054 0.000 1.216 38 E HN 0.428 nan 8.360 nan 0.000 0.419 39 A N 4.288 127.221 122.820 0.189 0.000 2.855 39 A HA 0.336 4.656 4.320 0.000 0.000 0.313 39 A C -1.309 176.399 177.584 0.206 0.000 1.173 39 A CA -0.741 51.412 52.037 0.194 0.000 0.753 39 A CB 0.631 19.784 19.000 0.255 0.000 1.200 39 A HN 0.485 nan 8.150 nan 0.000 0.442 40 D N 2.972 123.454 120.400 0.136 0.000 2.411 40 D HA 0.208 4.848 4.640 0.000 0.000 0.225 40 D C 1.504 177.857 176.300 0.088 0.000 1.156 40 D CA 0.627 54.690 54.000 0.105 0.000 0.874 40 D CB 1.159 42.003 40.800 0.073 0.000 1.034 40 D HN 0.491 nan 8.370 nan 0.000 0.502 41 T N 0.625 115.231 114.554 0.086 0.000 3.023 41 T HA -0.056 4.294 4.350 0.000 0.000 0.266 41 T C 1.304 176.030 174.700 0.043 0.000 1.093 41 T CA 0.646 62.783 62.100 0.062 0.000 1.129 41 T CB 0.038 68.941 68.868 0.057 0.000 0.899 41 T HN 0.395 nan 8.240 nan 0.000 0.491 42 E N 1.365 121.591 120.200 0.043 0.000 2.152 42 E HA -0.014 4.336 4.350 0.000 0.000 0.192 42 E C 1.941 178.558 176.600 0.029 0.000 0.983 42 E CA 0.809 57.228 56.400 0.031 0.000 0.818 42 E CB 0.013 29.731 29.700 0.029 0.000 0.758 42 E HN 0.548 nan 8.360 nan 0.000 0.467 43 K N 0.182 120.603 120.400 0.035 0.000 2.354 43 K HA 0.013 4.333 4.320 0.000 0.000 0.194 43 K C -0.465 176.157 176.600 0.036 0.000 1.038 43 K CA 0.015 56.320 56.287 0.031 0.000 1.052 43 K CB 0.691 33.208 32.500 0.028 0.000 0.861 43 K HN -0.119 nan 8.250 nan 0.000 0.535 44 D N 2.490 122.916 120.400 0.043 0.000 2.737 44 D HA -0.166 4.474 4.640 0.000 0.000 0.238 44 D C -0.870 175.466 176.300 0.061 0.000 1.157 44 D CA 1.192 55.221 54.000 0.049 0.000 0.694 44 D CB -0.874 39.946 40.800 0.033 0.000 1.021 44 D HN 0.344 nan 8.370 nan 0.000 0.420 45 Q N -0.872 118.970 119.800 0.070 0.000 2.372 45 Q HA 0.718 5.058 4.340 0.000 0.000 0.273 45 Q C -0.537 175.516 176.000 0.089 0.000 1.078 45 Q CA -0.900 54.947 55.803 0.073 0.000 0.806 45 Q CB 3.005 31.767 28.738 0.039 0.000 1.332 45 Q HN 0.008 nan 8.270 nan 0.000 0.435 46 V N 1.676 121.658 119.914 0.113 0.000 2.680 46 V HA 0.407 4.527 4.120 0.000 0.000 0.309 46 V C -0.753 175.373 176.094 0.053 0.000 1.052 46 V CA -0.694 61.670 62.300 0.107 0.000 0.908 46 V CB 2.168 34.095 31.823 0.173 0.000 1.001 46 V HN 0.726 nan 8.190 nan 0.000 0.431 47 E N 2.292 122.485 120.200 -0.012 0.000 2.222 47 E HA 0.684 5.034 4.350 0.000 0.000 0.267 47 E C -1.184 175.383 176.600 -0.056 0.000 0.884 47 E CA -0.635 55.722 56.400 -0.072 0.000 0.764 47 E CB 2.685 32.333 29.700 -0.086 0.000 1.169 47 E HN 0.577 nan 8.360 nan 0.000 0.413 48 V N -0.686 119.198 119.914 -0.049 0.000 2.960 48 V HA 0.623 4.743 4.120 0.000 0.000 0.315 48 V C -0.527 175.534 176.094 -0.055 0.000 1.087 48 V CA -0.857 61.408 62.300 -0.058 0.000 0.982 48 V CB 1.871 33.658 31.823 -0.060 0.000 1.039 48 V HN 0.388 nan 8.190 nan 0.000 0.437 49 V N 3.973 123.860 119.914 -0.046 0.000 2.370 49 V HA 0.597 4.717 4.120 0.000 0.000 0.279 49 V C -0.358 175.756 176.094 0.033 0.000 1.029 49 V CA -0.242 62.063 62.300 0.007 0.000 0.870 49 V CB 1.107 32.936 31.823 0.009 0.000 0.984 49 V HN 0.845 nan 8.190 nan 0.000 0.451 50 L N 5.773 127.083 121.223 0.146 0.000 2.410 50 L HA 0.689 5.029 4.340 0.000 0.000 0.270 50 L C -1.550 175.597 176.870 0.462 0.000 0.983 50 L CA -0.165 54.810 54.840 0.225 0.000 0.822 50 L CB 1.862 44.061 42.059 0.234 0.000 1.285 50 L HN 0.555 nan 8.230 nan 0.000 0.409 51 W N 3.590 124.988 121.300 0.162 0.000 2.361 51 W HA 0.552 5.212 4.660 0.000 0.000 0.309 51 W C -0.136 176.487 176.519 0.172 0.000 1.122 51 W CA -0.895 56.530 57.345 0.134 0.000 1.208 51 W CB 1.444 30.969 29.460 0.108 0.000 1.246 51 W HN 0.394 nan 8.180 nan 0.000 0.490 52 T N 4.225 118.962 114.554 0.305 0.000 2.743 52 T HA 0.289 4.639 4.350 0.000 0.000 0.292 52 T C -0.178 174.482 174.700 -0.068 0.000 0.972 52 T CA -0.500 61.652 62.100 0.087 0.000 0.967 52 T CB 0.433 69.384 68.868 0.137 0.000 0.926 52 T HN 0.181 nan 8.240 nan 0.000 0.459 53 Q N 2.298 122.018 119.800 -0.134 0.000 2.430 53 Q HA 0.613 4.953 4.340 0.000 0.000 0.245 53 Q C -0.435 175.521 176.000 -0.074 0.000 1.021 53 Q CA -0.532 55.228 55.803 -0.071 0.000 0.867 53 Q CB 1.255 29.988 28.738 -0.008 0.000 1.210 53 Q HN 0.735 nan 8.270 nan 0.000 0.487 54 A N 2.186 125.018 122.820 0.020 0.000 2.324 54 A HA 0.827 5.147 4.320 0.000 0.000 0.330 54 A C -0.415 177.323 177.584 0.255 0.000 1.165 54 A CA -0.524 51.615 52.037 0.171 0.000 0.813 54 A CB 1.189 20.376 19.000 0.312 0.000 1.197 54 A HN 0.655 nan 8.150 nan 0.000 0.484 55 S N 0.453 116.328 115.700 0.293 0.000 2.537 55 S HA 0.822 5.292 4.470 0.000 0.000 0.270 55 S C -1.002 173.794 174.600 0.327 0.000 1.142 55 S CA -0.526 57.775 58.200 0.167 0.000 0.870 55 S CB 0.599 63.788 63.200 -0.018 0.000 1.112 55 S HN 1.883 nan 8.310 nan 0.000 0.466 56 W N 0.816 122.113 121.300 -0.004 0.000 2.988 56 W HA 0.828 5.488 4.660 0.000 0.000 0.355 56 W C -1.715 174.768 176.519 -0.061 0.000 1.233 56 W CA -0.934 56.385 57.345 -0.044 0.000 1.176 56 W CB 0.921 30.366 29.460 -0.025 0.000 1.477 56 W HN 0.885 nan 8.180 nan 0.000 0.582 57 K N 1.019 121.425 120.400 0.009 0.000 2.422 57 K HA 0.676 4.996 4.320 0.000 0.000 0.251 57 K C -2.068 174.440 176.600 -0.154 0.000 0.933 57 K CA -0.860 55.338 56.287 -0.148 0.000 0.798 57 K CB 2.417 34.854 32.500 -0.105 0.000 1.238 57 K HN 0.559 nan 8.250 nan 0.000 0.428 58 V N 5.813 125.516 119.914 -0.351 0.000 2.443 58 V HA 0.219 4.339 4.120 0.000 0.000 0.272 58 V C -2.077 173.750 176.094 -0.446 0.000 1.002 58 V CA -1.510 60.461 62.300 -0.548 0.000 0.840 58 V CB 1.188 32.210 31.823 -1.335 0.000 1.042 58 V HN 0.768 nan 8.190 nan 0.000 0.446 59 P HA -0.229 nan 4.420 nan 0.000 0.217 59 P C 1.562 178.855 177.300 -0.011 0.000 1.151 59 P CA 1.640 64.692 63.100 -0.081 0.000 0.849 59 P CB -0.007 31.678 31.700 -0.024 0.000 0.787 60 Y N -2.879 117.397 120.300 -0.040 0.000 2.403 60 Y HA -0.184 4.367 4.550 0.000 0.000 0.291 60 Y C 1.738 177.744 175.900 0.177 0.000 1.143 60 Y CA 0.859 58.991 58.100 0.053 0.000 1.257 60 Y CB -1.616 36.878 38.460 0.056 0.000 0.984 60 Y HN -0.029 nan 8.280 nan 0.000 0.550 61 Y N 1.714 121.781 120.300 -0.387 0.000 2.403 61 Y HA -0.166 4.385 4.550 0.000 0.000 0.291 61 Y C 2.889 178.704 175.900 -0.141 0.000 1.143 61 Y CA 0.463 58.380 58.100 -0.305 0.000 1.257 61 Y CB -1.281 36.986 38.460 -0.321 0.000 0.984 61 Y HN 0.478 nan 8.280 nan 0.000 0.550 62 S N -1.201 114.535 115.700 0.060 0.000 2.402 62 S HA -0.198 4.272 4.470 0.000 0.000 0.233 62 S C 2.006 176.615 174.600 0.016 0.000 1.030 62 S CA 1.508 59.720 58.200 0.020 0.000 1.003 62 S CB -0.795 62.408 63.200 0.006 0.000 0.813 62 S HN 0.322 nan 8.310 nan 0.000 0.477 63 S N 1.385 117.112 115.700 0.046 0.000 2.595 63 S HA 0.173 4.643 4.470 0.000 0.000 0.235 63 S C 1.402 175.994 174.600 -0.014 0.000 0.974 63 S CA 0.509 58.726 58.200 0.028 0.000 0.942 63 S CB -0.435 62.802 63.200 0.062 0.000 0.766 63 S HN 0.417 nan 8.310 nan 0.000 0.536 64 L N 0.819 122.016 121.223 -0.043 0.000 2.141 64 L HA 0.130 4.470 4.340 0.000 0.000 0.209 64 L C 1.441 178.229 176.870 -0.136 0.000 1.094 64 L CA 1.780 56.550 54.840 -0.118 0.000 0.763 64 L CB -0.125 41.830 42.059 -0.172 0.000 0.908 64 L HN 0.312 nan 8.230 nan 0.000 0.437 65 L N -2.196 118.969 121.223 -0.097 0.000 2.781 65 L HA 0.140 4.480 4.340 0.000 0.000 0.245 65 L C 2.171 179.005 176.870 -0.060 0.000 1.118 65 L CA 0.642 55.426 54.840 -0.093 0.000 0.918 65 L CB -0.139 41.867 42.059 -0.089 0.000 1.246 65 L HN 0.171 nan 8.230 nan 0.000 0.526 66 S N -0.974 114.701 115.700 -0.042 0.000 2.423 66 S HA -0.181 4.290 4.470 0.000 0.000 0.238 66 S C 1.674 176.260 174.600 -0.024 0.000 1.028 66 S CA 1.626 59.811 58.200 -0.026 0.000 1.000 66 S CB -0.321 62.871 63.200 -0.013 0.000 0.797 66 S HN 0.294 nan 8.310 nan 0.000 0.487 67 S N 0.490 116.173 115.700 -0.028 0.000 2.572 67 S HA 0.409 4.879 4.470 0.000 0.000 0.228 67 S C 0.302 174.886 174.600 -0.026 0.000 0.963 67 S CA -0.346 57.841 58.200 -0.021 0.000 0.939 67 S CB 0.226 63.418 63.200 -0.014 0.000 0.804 67 S HN 0.526 nan 8.310 nan 0.000 0.480 68 S N 0.814 116.491 115.700 -0.038 0.000 2.593 68 S HA 0.369 4.839 4.470 0.000 0.000 0.297 68 S C 1.189 175.768 174.600 -0.034 0.000 1.112 68 S CA -0.547 57.627 58.200 -0.043 0.000 1.043 68 S CB 1.313 64.469 63.200 -0.072 0.000 1.054 68 S HN 0.343 nan 8.310 nan 0.000 0.516 69 S N 3.344 119.028 115.700 -0.026 0.000 2.522 69 S HA 0.173 4.643 4.470 0.000 0.000 0.227 69 S C 0.625 175.208 174.600 -0.027 0.000 0.986 69 S CA 0.022 58.209 58.200 -0.021 0.000 0.929 69 S CB -0.632 62.560 63.200 -0.013 0.000 0.769 69 S HN 0.625 nan 8.310 nan 0.000 0.529 70 L N 2.395 123.595 121.223 -0.037 0.000 2.455 70 L HA 0.167 4.507 4.340 0.000 0.000 0.272 70 L C 0.801 177.643 176.870 -0.046 0.000 1.174 70 L CA -0.340 54.473 54.840 -0.044 0.000 0.869 70 L CB 0.350 42.372 42.059 -0.061 0.000 1.130 70 L HN 0.062 nan 8.230 nan 0.000 0.474 71 D N 0.918 121.293 120.400 -0.041 0.000 2.249 71 D HA -0.015 4.625 4.640 0.000 0.000 0.205 71 D C 0.362 176.632 176.300 -0.050 0.000 0.962 71 D CA 0.792 54.767 54.000 -0.040 0.000 0.860 71 D CB 0.406 41.187 40.800 -0.032 0.000 0.955 71 D HN 0.641 nan 8.370 nan 0.000 0.505 72 Q N -1.337 118.429 119.800 -0.056 0.000 2.534 72 Q HA 0.597 4.937 4.340 0.000 0.000 0.290 72 Q C -1.549 174.406 176.000 -0.076 0.000 0.991 72 Q CA -1.004 54.759 55.803 -0.067 0.000 0.783 72 Q CB 2.638 31.339 28.738 -0.062 0.000 1.470 72 Q HN -0.126 nan 8.270 nan 0.000 0.406 73 V N 0.821 120.681 119.914 -0.091 0.000 2.623 73 V HA 0.581 4.701 4.120 0.000 0.000 0.304 73 V C -1.194 174.846 176.094 -0.090 0.000 1.054 73 V CA -0.246 61.995 62.300 -0.099 0.000 0.882 73 V CB 2.074 33.812 31.823 -0.141 0.000 1.002 73 V HN 0.887 nan 8.190 nan 0.000 0.424 74 S N 7.408 123.068 115.700 -0.067 0.000 2.513 74 S HA 0.783 5.253 4.470 0.000 0.000 0.276 74 S C -0.848 173.721 174.600 -0.050 0.000 1.254 74 S CA -0.350 57.818 58.200 -0.053 0.000 1.053 74 S CB 0.385 63.564 63.200 -0.035 0.000 0.958 74 S HN 0.666 nan 8.310 nan 0.000 0.491 75 L N 4.766 125.958 121.223 -0.051 0.000 2.393 75 L HA 0.551 4.891 4.340 0.000 0.000 0.260 75 L C -2.505 174.348 176.870 -0.029 0.000 1.002 75 L CA -2.748 52.066 54.840 -0.043 0.000 0.818 75 L CB 2.487 44.500 42.059 -0.077 0.000 1.369 75 L HN 0.460 nan 8.230 nan 0.000 0.412 76 P HA 0.016 nan 4.420 nan 0.000 0.268 76 P C 0.885 178.162 177.300 -0.038 0.000 1.204 76 P CA -0.180 62.912 63.100 -0.012 0.000 0.768 76 P CB 0.787 32.490 31.700 0.005 0.000 0.842 77 V N 2.625 122.500 119.914 -0.065 0.000 2.453 77 V HA -0.269 3.851 4.120 0.000 0.000 0.252 77 V C 2.177 178.224 176.094 -0.078 0.000 1.068 77 V CA 2.756 64.978 62.300 -0.131 0.000 1.070 77 V CB -1.338 30.364 31.823 -0.201 0.000 0.664 77 V HN 0.719 nan 8.190 nan 0.000 0.461 78 S N -0.894 114.783 115.700 -0.037 0.000 2.507 78 S HA -0.122 4.348 4.470 0.000 0.000 0.235 78 S C 1.728 176.333 174.600 0.009 0.000 0.988 78 S CA 0.600 58.792 58.200 -0.012 0.000 0.944 78 S CB -0.266 62.934 63.200 0.000 0.000 0.762 78 S HN 0.418 nan 8.310 nan 0.000 0.526 79 K N 1.279 121.681 120.400 0.003 0.000 2.432 79 K HA 0.295 4.615 4.320 0.000 0.000 0.196 79 K C 0.829 177.443 176.600 0.022 0.000 1.038 79 K CA 0.459 56.753 56.287 0.012 0.000 0.986 79 K CB -0.371 32.127 32.500 -0.004 0.000 0.782 79 K HN 0.862 nan 8.250 nan 0.000 0.485 80 M N -3.945 115.685 119.600 0.050 0.000 2.682 80 M HA 0.310 4.790 4.480 0.000 0.000 0.272 80 M C -1.403 175.031 176.300 0.224 0.000 1.232 80 M CA -1.149 54.238 55.300 0.145 0.000 0.849 80 M CB 1.366 34.043 32.600 0.129 0.000 1.695 80 M HN -0.078 nan 8.290 nan 0.000 0.481 81 W N 3.147 124.535 121.300 0.147 0.000 2.257 81 W HA 0.467 5.127 4.660 0.000 0.000 0.337 81 W C -0.722 175.833 176.519 0.059 0.000 1.321 81 W CA 1.550 58.949 57.345 0.091 0.000 1.267 81 W CB 0.599 30.106 29.460 0.079 0.000 1.187 81 W HN 0.875 nan 8.180 nan 0.000 0.565 82 T N 3.818 117.856 114.554 -0.859 0.000 2.906 82 T HA 0.543 4.893 4.350 0.000 0.000 0.295 82 T C -2.728 170.888 174.700 -1.807 0.000 1.061 82 T CA -2.377 59.064 62.100 -1.097 0.000 1.000 82 T CB 1.620 70.152 68.868 -0.561 0.000 1.103 82 T HN 0.182 nan 8.240 nan 0.000 0.486 83 P HA 0.165 nan 4.420 nan 0.000 0.266 83 P C -0.218 176.874 177.300 -0.347 0.000 1.195 83 P CA -0.121 62.520 63.100 -0.766 0.000 0.768 83 P CB 0.273 31.897 31.700 -0.127 0.000 0.838 84 D N 3.969 124.289 120.400 -0.133 0.000 2.896 84 D HA 0.054 4.694 4.640 0.000 0.000 0.240 84 D C -0.198 176.094 176.300 -0.012 0.000 1.193 84 D CA -0.107 53.867 54.000 -0.043 0.000 0.983 84 D CB -0.561 40.281 40.800 0.071 0.000 1.074 84 D HN 0.247 nan 8.370 nan 0.000 0.496 85 L N 0.680 121.891 121.223 -0.020 0.000 2.499 85 L HA 0.125 4.465 4.340 0.000 0.000 0.273 85 L C 0.551 177.364 176.870 -0.095 0.000 1.195 85 L CA 0.238 55.061 54.840 -0.027 0.000 0.882 85 L CB 0.478 42.524 42.059 -0.022 0.000 1.133 85 L HN 0.094 nan 8.230 nan 0.000 0.483 86 S N 2.231 117.887 115.700 -0.073 0.000 2.566 86 S HA 0.585 5.055 4.470 0.000 0.000 0.298 86 S C -0.663 173.865 174.600 -0.119 0.000 1.083 86 S CA -0.576 57.532 58.200 -0.152 0.000 0.978 86 S CB 1.453 64.479 63.200 -0.289 0.000 1.073 86 S HN 0.218 nan 8.310 nan 0.000 0.491 87 F N 2.435 122.444 119.950 0.099 0.000 2.404 87 F HA 0.298 4.825 4.527 0.000 0.000 0.359 87 F C 0.912 176.833 175.800 0.203 0.000 1.134 87 F CA -0.434 57.700 58.000 0.222 0.000 1.160 87 F CB 0.060 39.206 39.000 0.243 0.000 1.186 87 F HN 0.656 nan 8.300 nan 0.000 0.526 88 Y N 1.718 122.186 120.300 0.279 0.000 2.207 88 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 88 Y C 2.117 178.160 175.900 0.239 0.000 1.156 88 Y CA 1.680 59.943 58.100 0.272 0.000 1.182 88 Y CB -0.241 38.372 38.460 0.254 0.000 0.979 88 Y HN 0.515 nan 8.280 nan 0.000 0.521 89 N N -0.213 118.737 118.700 0.417 0.000 2.273 89 N HA 0.219 4.959 4.740 0.000 0.000 0.231 89 N C -0.090 175.641 175.510 0.368 0.000 1.134 89 N CA 0.354 53.604 53.050 0.333 0.000 0.856 89 N CB -0.139 38.510 38.487 0.270 0.000 1.068 89 N HN 0.059 nan 8.380 nan 0.000 0.510 90 A N 1.180 124.176 122.820 0.293 0.000 2.425 90 A HA 0.393 4.713 4.320 0.000 0.000 0.249 90 A C 1.260 178.847 177.584 0.004 0.000 1.084 90 A CA -0.586 51.500 52.037 0.081 0.000 0.781 90 A CB 0.022 19.031 19.000 0.015 0.000 1.019 90 A HN 0.503 nan 8.150 nan 0.000 0.490 91 I N -1.484 119.038 120.570 -0.079 0.000 4.082 91 I HA 0.602 4.772 4.170 0.000 0.000 0.337 91 I C 0.527 176.590 176.117 -0.089 0.000 1.352 91 I CA 0.339 61.606 61.300 -0.055 0.000 1.097 91 I CB 0.153 38.139 38.000 -0.024 0.000 1.048 91 I HN 0.518 nan 8.210 nan 0.000 0.393 92 A N 1.307 124.045 122.820 -0.138 0.000 2.566 92 A HA 0.858 5.178 4.320 0.000 0.000 0.292 92 A C -0.497 177.009 177.584 -0.131 0.000 1.112 92 A CA -0.344 51.618 52.037 -0.124 0.000 0.707 92 A CB 1.074 19.994 19.000 -0.133 0.000 1.302 92 A HN 0.285 nan 8.150 nan 0.000 0.409 93 A N 2.209 124.968 122.820 -0.101 0.000 2.450 93 A HA 0.595 4.915 4.320 0.000 0.000 0.255 93 A C -2.063 175.472 177.584 -0.082 0.000 1.096 93 A CA -0.974 51.014 52.037 -0.083 0.000 0.778 93 A CB -0.698 18.261 19.000 -0.067 0.000 1.031 93 A HN 0.567 nan 8.150 nan 0.000 0.494 94 P HA 0.129 nan 4.420 nan 0.000 0.271 94 P C -0.551 176.738 177.300 -0.017 0.000 1.216 94 P CA -0.015 63.051 63.100 -0.056 0.000 0.771 94 P CB 0.708 32.455 31.700 0.078 0.000 0.864 95 E N 2.533 122.712 120.200 -0.035 0.000 2.146 95 E HA 0.276 4.626 4.350 0.000 0.000 0.282 95 E C -0.805 175.802 176.600 0.012 0.000 0.989 95 E CA -0.957 55.435 56.400 -0.014 0.000 0.799 95 E CB 0.533 30.216 29.700 -0.029 0.000 1.088 95 E HN 0.250 nan 8.360 nan 0.000 0.397 96 L N 5.661 126.898 121.223 0.023 0.000 2.360 96 L HA 0.160 4.500 4.340 0.000 0.000 0.276 96 L C -0.325 176.555 176.870 0.017 0.000 1.121 96 L CA 0.515 55.373 54.840 0.030 0.000 0.845 96 L CB 0.663 42.745 42.059 0.038 0.000 1.143 96 L HN 0.793 nan 8.230 nan 0.000 0.452 97 L N 3.993 125.225 121.223 0.015 0.000 2.906 97 L HA 0.356 4.696 4.340 0.000 0.000 0.255 97 L C 0.318 177.181 176.870 -0.012 0.000 1.166 97 L CA -0.098 54.749 54.840 0.012 0.000 0.977 97 L CB -0.296 41.785 42.059 0.038 0.000 1.313 97 L HN 0.709 nan 8.230 nan 0.000 0.549 98 S N -0.634 115.045 115.700 -0.035 0.000 2.661 98 S HA 0.799 5.270 4.470 0.000 0.000 0.285 98 S C -0.175 174.404 174.600 -0.036 0.000 1.138 98 S CA -0.636 57.522 58.200 -0.070 0.000 0.855 98 S CB 1.964 65.065 63.200 -0.166 0.000 1.136 98 S HN 0.039 nan 8.310 nan 0.000 0.484 99 A N 0.674 123.472 122.820 -0.035 0.000 2.540 99 A HA 0.284 4.604 4.320 0.000 0.000 0.239 99 A C 0.057 177.664 177.584 0.038 0.000 1.061 99 A CA -0.014 52.021 52.037 -0.003 0.000 0.758 99 A CB -0.530 18.463 19.000 -0.011 0.000 0.991 99 A HN 0.754 nan 8.150 nan 0.000 0.502 100 D N 1.859 122.294 120.400 0.058 0.000 2.608 100 D HA 0.258 4.898 4.640 0.000 0.000 0.224 100 D C 0.136 176.486 176.300 0.083 0.000 1.123 100 D CA 0.508 54.575 54.000 0.111 0.000 1.030 100 D CB -0.487 40.358 40.800 0.076 0.000 1.093 100 D HN 0.478 nan 8.370 nan 0.000 0.497 101 R N 0.228 120.797 120.500 0.115 0.000 2.698 101 R HA 0.528 4.868 4.340 0.000 0.000 0.275 101 R C -0.713 175.645 176.300 0.096 0.000 1.001 101 R CA -1.043 55.090 56.100 0.054 0.000 0.896 101 R CB 2.143 32.458 30.300 0.026 0.000 1.218 101 R HN 0.069 nan 8.270 nan 0.000 0.462 102 V N -1.066 118.856 119.914 0.012 0.000 2.994 102 V HA 0.758 4.878 4.120 0.000 0.000 0.318 102 V C -0.495 175.578 176.094 -0.035 0.000 1.085 102 V CA -0.723 61.585 62.300 0.013 0.000 0.998 102 V CB 2.104 33.889 31.823 -0.064 0.000 1.063 102 V HN 0.386 nan 8.190 nan 0.000 0.447 103 V N 2.186 122.062 119.914 -0.063 0.000 2.444 103 V HA 0.513 4.633 4.120 0.000 0.000 0.294 103 V C -0.300 175.717 176.094 -0.128 0.000 1.022 103 V CA -0.441 61.807 62.300 -0.086 0.000 0.850 103 V CB 1.696 33.477 31.823 -0.069 0.000 0.992 103 V HN 0.792 nan 8.190 nan 0.000 0.426 104 V N 4.193 124.034 119.914 -0.123 0.000 2.398 104 V HA 0.486 4.606 4.120 0.000 0.000 0.286 104 V C 0.418 176.449 176.094 -0.104 0.000 1.026 104 V CA -0.112 62.114 62.300 -0.124 0.000 0.868 104 V CB 1.721 33.470 31.823 -0.124 0.000 0.982 104 V HN 0.920 nan 8.190 nan 0.000 0.443 105 S N 3.409 119.049 115.700 -0.099 0.000 0.000 105 S HA 0.353 4.823 4.470 0.000 0.000 0.000 105 S C 1.192 175.752 174.600 -0.067 0.000 0.000 105 S CA -0.824 57.328 58.200 -0.080 0.000 0.000 105 S CB 1.045 64.198 63.200 -0.079 0.000 0.000 105 S HN 0.702 nan 8.310 nan 0.000 0.000 106 K N 1.191 121.557 120.400 -0.056 0.000 2.148 106 K HA -0.107 4.214 4.320 0.000 0.000 0.204 106 K C 1.077 177.653 176.600 -0.039 0.000 1.050 106 K CA 1.331 57.591 56.287 -0.046 0.000 0.942 106 K CB -0.252 32.224 32.500 -0.039 0.000 0.724 106 K HN 0.646 nan 8.250 nan 0.000 0.446 107 D N -0.736 119.637 120.400 -0.045 0.000 2.340 107 D HA -0.016 4.624 4.640 0.000 0.000 0.220 107 D C 1.077 177.344 176.300 -0.055 0.000 1.039 107 D CA 0.886 54.859 54.000 -0.044 0.000 0.866 107 D CB 0.275 41.048 40.800 -0.045 0.000 0.913 107 D HN 0.279 nan 8.370 nan 0.000 0.523 108 G N -0.213 108.554 108.800 -0.056 0.000 2.176 108 G HA2 -0.254 3.707 3.960 0.000 0.000 0.232 108 G HA3 -0.254 3.707 3.960 0.000 0.000 0.232 108 G C 0.252 175.069 174.900 -0.138 0.000 0.986 108 G CA 0.130 45.192 45.100 -0.064 0.000 0.643 108 G HN 0.390 nan 8.290 nan 0.000 0.522 109 S N -0.192 115.422 115.700 -0.144 0.000 2.549 109 S HA 0.485 4.955 4.470 0.000 0.000 0.283 109 S C 0.451 174.882 174.600 -0.282 0.000 1.320 109 S CA 0.146 58.221 58.200 -0.209 0.000 1.058 109 S CB 1.780 64.889 63.200 -0.151 0.000 0.882 109 S HN 0.798 nan 8.310 nan 0.000 0.498 110 V N 5.122 124.725 119.914 -0.518 0.000 2.540 110 V HA 0.515 4.635 4.120 0.000 0.000 0.302 110 V C -0.340 175.357 176.094 -0.660 0.000 1.035 110 V CA -0.700 61.192 62.300 -0.679 0.000 0.873 110 V CB 1.598 32.727 31.823 -1.157 0.000 0.992 110 V HN 0.691 nan 8.190 nan 0.000 0.428 111 I N 4.589 124.940 120.570 -0.364 0.000 2.465 111 I HA 0.458 4.628 4.170 0.000 0.000 0.291 111 I C -1.337 174.778 176.117 -0.003 0.000 1.014 111 I CA -0.656 60.543 61.300 -0.167 0.000 1.093 111 I CB 1.874 39.819 38.000 -0.092 0.000 1.267 111 I HN 0.672 nan 8.210 nan 0.000 0.431 112 Y N 6.351 126.621 120.300 -0.051 0.000 2.331 112 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 112 Y C -1.157 174.761 175.900 0.031 0.000 1.020 112 Y CA -1.285 56.837 58.100 0.038 0.000 1.136 112 Y CB 1.693 40.289 38.460 0.226 0.000 1.157 112 Y HN 0.221 nan 8.280 nan 0.000 0.444 113 V N 8.997 128.783 119.914 -0.212 0.000 2.266 113 V HA 0.340 4.460 4.120 0.000 0.000 0.266 113 V C -2.318 173.514 176.094 -0.437 0.000 1.036 113 V CA -1.501 60.613 62.300 -0.309 0.000 0.828 113 V CB 0.529 32.220 31.823 -0.220 0.000 1.081 113 V HN 0.620 nan 8.190 nan 0.000 0.449 114 P HA 0.199 nan 4.420 nan 0.000 0.276 114 P C -0.185 177.007 177.300 -0.179 0.000 1.235 114 P CA 0.183 63.071 63.100 -0.354 0.000 0.772 114 P CB 1.464 32.961 31.700 -0.339 0.000 0.871 115 S N 2.723 118.311 115.700 -0.188 0.000 2.452 115 S HA 0.289 4.760 4.470 0.000 0.000 0.284 115 S C -0.507 174.149 174.600 0.094 0.000 1.171 115 S CA -0.346 57.853 58.200 -0.001 0.000 1.064 115 S CB -0.093 63.047 63.200 -0.101 0.000 0.967 115 S HN 0.349 nan 8.310 nan 0.000 0.484 116 Q N 2.499 122.402 119.800 0.172 0.000 2.423 116 Q HA 0.452 4.793 4.340 0.000 0.000 0.278 116 Q C -0.900 175.132 176.000 0.054 0.000 1.097 116 Q CA -0.818 55.049 55.803 0.107 0.000 0.809 116 Q CB 2.281 31.109 28.738 0.151 0.000 1.391 116 Q HN 0.652 nan 8.270 nan 0.000 0.428 117 R N 1.392 121.883 120.500 -0.015 0.000 2.255 117 R HA 0.575 4.916 4.340 0.000 0.000 0.326 117 R C -1.514 174.670 176.300 -0.194 0.000 0.986 117 R CA -0.287 55.767 56.100 -0.077 0.000 0.847 117 R CB 0.788 31.054 30.300 -0.057 0.000 1.111 117 R HN 0.422 nan 8.270 nan 0.000 0.452 118 V N 4.887 124.606 119.914 -0.324 0.000 2.638 118 V HA 0.484 4.604 4.120 0.000 0.000 0.306 118 V C -0.350 175.223 176.094 -0.868 0.000 1.052 118 V CA -0.931 60.978 62.300 -0.651 0.000 0.885 118 V CB 1.753 33.017 31.823 -0.932 0.000 0.999 118 V HN 0.743 nan 8.190 nan 0.000 0.424 119 R N 2.978 122.948 120.500 -0.883 0.000 2.460 119 R HA 0.802 5.142 4.340 0.000 0.000 0.303 119 R C -1.792 173.945 176.300 -0.937 0.000 0.968 119 R CA -0.289 55.385 56.100 -0.711 0.000 0.889 119 R CB 1.303 31.404 30.300 -0.332 0.000 1.123 119 R HN 0.604 nan 8.270 nan 0.000 0.455 120 F N -0.268 119.657 119.950 -0.042 0.000 2.664 120 F HA 0.336 4.863 4.527 0.000 0.000 0.317 120 F C 0.246 176.045 175.800 -0.002 0.000 1.108 120 F CA -0.992 56.999 58.000 -0.015 0.000 0.957 120 F CB 1.867 40.867 39.000 -0.001 0.000 1.365 120 F HN 0.418 nan 8.300 nan 0.000 0.475 121 T N -1.644 113.046 114.554 0.225 0.000 2.909 121 T HA 0.595 4.945 4.350 0.000 0.000 0.286 121 T C -0.862 173.902 174.700 0.108 0.000 1.002 121 T CA -0.612 61.567 62.100 0.131 0.000 1.074 121 T CB 1.399 70.317 68.868 0.083 0.000 0.984 121 T HN 0.897 nan 8.240 nan 0.000 0.495 122 c N 3.040 121.683 118.600 0.072 0.000 2.931 122 c HA 0.393 4.963 4.570 0.000 0.000 0.370 122 c C -0.815 173.285 174.090 0.016 0.000 1.071 122 c CA -0.786 55.558 56.329 0.026 0.000 1.266 122 c CB 0.912 43.443 42.510 0.034 0.000 1.691 122 c HN 1.071 nan 8.230 nan 0.000 0.511 123 D N 3.848 124.239 120.400 -0.014 0.000 2.368 123 D HA 0.128 4.768 4.640 0.000 0.000 0.268 123 D C 0.663 176.941 176.300 -0.037 0.000 1.298 123 D CA 0.418 54.406 54.000 -0.021 0.000 0.938 123 D CB 0.560 41.341 40.800 -0.031 0.000 1.101 123 D HN 0.658 nan 8.370 nan 0.000 0.509 124 L N 5.060 126.271 121.223 -0.020 0.000 2.685 124 L HA 0.182 4.522 4.340 0.000 0.000 0.233 124 L C 2.133 178.972 176.870 -0.051 0.000 1.173 124 L CA -0.283 54.533 54.840 -0.040 0.000 0.961 124 L CB 0.028 42.095 42.059 0.015 0.000 1.217 124 L HN 0.469 nan 8.230 nan 0.000 0.478 125 I N 0.440 120.983 120.570 -0.045 0.000 2.361 125 I HA -0.245 3.925 4.170 0.000 0.000 0.251 125 I C 1.379 177.465 176.117 -0.053 0.000 1.133 125 I CA 1.391 62.668 61.300 -0.037 0.000 1.413 125 I CB 0.212 38.194 38.000 -0.030 0.000 1.073 125 I HN 0.413 nan 8.210 nan 0.000 0.424 126 N N -0.229 118.422 118.700 -0.082 0.000 2.251 126 N HA 0.050 4.790 4.740 0.000 0.000 0.217 126 N C 1.340 176.769 175.510 -0.135 0.000 1.124 126 N CA 0.173 53.167 53.050 -0.093 0.000 0.843 126 N CB 0.934 39.365 38.487 -0.093 0.000 1.024 126 N HN 0.213 nan 8.380 nan 0.000 0.501 127 V N 0.513 120.333 119.914 -0.157 0.000 2.759 127 V HA -0.140 3.980 4.120 0.000 0.000 0.256 127 V C 0.862 176.881 176.094 -0.125 0.000 1.080 127 V CA 1.671 63.824 62.300 -0.245 0.000 1.101 127 V CB -0.038 31.649 31.823 -0.227 0.000 0.698 127 V HN 0.075 nan 8.190 nan 0.000 0.477 128 D N -0.201 120.164 120.400 -0.059 0.000 2.525 128 D HA 0.162 4.802 4.640 0.000 0.000 0.229 128 D C 0.584 176.868 176.300 -0.026 0.000 1.202 128 D CA 0.566 54.554 54.000 -0.020 0.000 0.828 128 D CB 0.014 40.815 40.800 0.001 0.000 1.008 128 D HN 0.664 nan 8.370 nan 0.000 0.493 129 T N -3.981 110.546 114.554 -0.046 0.000 2.762 129 T HA 0.349 4.699 4.350 0.000 0.000 0.272 129 T C 1.226 175.904 174.700 -0.037 0.000 0.982 129 T CA -0.528 61.550 62.100 -0.037 0.000 1.013 129 T CB 1.547 70.390 68.868 -0.042 0.000 1.309 129 T HN -0.266 nan 8.240 nan 0.000 0.572 130 E N 0.919 121.101 120.200 -0.030 0.000 2.028 130 E HA 0.006 4.356 4.350 0.000 0.000 0.191 130 E C -0.422 176.157 176.600 -0.035 0.000 0.988 130 E CA 1.326 57.711 56.400 -0.025 0.000 0.799 130 E CB -1.518 28.171 29.700 -0.018 0.000 0.755 130 E HN 0.600 nan 8.360 nan 0.000 0.447 131 P HA -0.071 nan 4.420 nan 0.000 0.221 131 P C 0.870 178.123 177.300 -0.078 0.000 1.145 131 P CA 1.481 64.550 63.100 -0.053 0.000 0.795 131 P CB 0.019 31.687 31.700 -0.054 0.000 0.775 132 G N 0.023 108.761 108.800 -0.103 0.000 2.752 132 G HA2 0.019 3.979 3.960 0.000 0.000 0.234 132 G HA3 0.019 3.979 3.960 0.000 0.000 0.234 132 G C -0.280 174.478 174.900 -0.237 0.000 1.367 132 G CA -0.373 44.618 45.100 -0.181 0.000 0.879 132 G HN 0.516 nan 8.290 nan 0.000 0.563 133 A N -0.732 121.840 122.820 -0.413 0.000 2.306 133 A HA 0.830 5.150 4.320 0.000 0.000 0.314 133 A C 0.399 177.827 177.584 -0.259 0.000 1.164 133 A CA 0.674 52.497 52.037 -0.357 0.000 0.822 133 A CB 1.279 19.994 19.000 -0.474 0.000 1.130 133 A HN 1.443 nan 8.150 nan 0.000 0.496 134 T N 1.588 116.023 114.554 -0.198 0.000 2.779 134 T HA 0.514 4.864 4.350 0.000 0.000 0.280 134 T C -0.590 173.929 174.700 -0.302 0.000 0.987 134 T CA -0.092 61.876 62.100 -0.221 0.000 0.966 134 T CB 0.309 69.084 68.868 -0.156 0.000 0.933 134 T HN 0.734 nan 8.240 nan 0.000 0.442 135 c N 3.302 121.558 118.600 -0.573 0.000 2.779 135 c HA 0.746 5.316 4.570 0.000 0.000 0.314 135 c C -0.088 173.641 174.090 -0.602 0.000 1.231 135 c CA -1.162 54.777 56.329 -0.651 0.000 1.652 135 c CB 1.614 43.531 42.510 -0.987 0.000 2.198 135 c HN 0.790 nan 8.230 nan 0.000 0.483 136 R N 1.082 121.344 120.500 -0.396 0.000 2.744 136 R HA 0.749 5.089 4.340 0.000 0.000 0.279 136 R C -1.642 174.439 176.300 -0.365 0.000 0.977 136 R CA -0.517 55.419 56.100 -0.275 0.000 0.906 136 R CB 1.867 32.069 30.300 -0.164 0.000 1.197 136 R HN 0.648 nan 8.270 nan 0.000 0.463 137 I N 1.846 122.242 120.570 -0.290 0.000 2.447 137 I HA 0.328 4.498 4.170 0.000 0.000 0.287 137 I C -0.314 175.757 176.117 -0.077 0.000 1.023 137 I CA -0.655 60.434 61.300 -0.352 0.000 1.083 137 I CB 2.144 39.921 38.000 -0.371 0.000 1.245 137 I HN 0.290 nan 8.210 nan 0.000 0.434 138 K N 6.471 126.919 120.400 0.079 0.000 2.274 138 K HA 0.734 5.054 4.320 0.000 0.000 0.262 138 K C -1.660 175.080 176.600 0.233 0.000 0.961 138 K CA -0.466 55.887 56.287 0.110 0.000 0.833 138 K CB 1.830 34.387 32.500 0.095 0.000 1.102 138 K HN 0.434 nan 8.250 nan 0.000 0.436 139 V N 2.605 122.599 119.914 0.134 0.000 2.588 139 V HA 0.782 4.903 4.120 0.000 0.000 0.304 139 V C 0.145 176.344 176.094 0.175 0.000 1.042 139 V CA -0.632 61.748 62.300 0.133 0.000 0.877 139 V CB 1.546 33.407 31.823 0.064 0.000 0.996 139 V HN 1.008 nan 8.190 nan 0.000 0.425 140 G N 1.453 110.406 108.800 0.256 0.000 2.600 140 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 140 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 140 G C -0.975 174.044 174.900 0.198 0.000 1.408 140 G CA -0.446 44.790 45.100 0.227 0.000 0.782 140 G HN 0.669 nan 8.290 nan 0.000 0.482 141 S N -0.279 115.392 115.700 -0.048 0.000 2.537 141 S HA 0.057 4.527 4.470 0.000 0.000 0.286 141 S C 1.071 175.757 174.600 0.143 0.000 1.299 141 S CA -0.185 57.894 58.200 -0.202 0.000 1.067 141 S CB 0.095 62.827 63.200 -0.780 0.000 0.864 141 S HN 0.536 nan 8.310 nan 0.000 0.494 142 W N 3.782 125.014 121.300 -0.113 0.000 2.388 142 W HA -0.111 4.549 4.660 0.000 0.000 0.294 142 W C 1.594 178.009 176.519 -0.174 0.000 1.212 142 W CA 1.565 58.781 57.345 -0.214 0.000 1.271 142 W CB -0.125 29.190 29.460 -0.242 0.000 1.126 142 W HN 0.892 nan 8.180 nan 0.000 0.535 143 T N -4.023 110.527 114.554 -0.005 0.000 3.058 143 T HA 0.165 4.515 4.350 0.000 0.000 0.278 143 T C -0.721 173.930 174.700 -0.081 0.000 0.974 143 T CA -0.254 61.789 62.100 -0.094 0.000 0.893 143 T CB -0.385 68.390 68.868 -0.156 0.000 1.138 143 T HN -0.043 nan 8.240 nan 0.000 0.529 144 H N 3.049 122.201 119.070 0.136 0.000 2.551 144 H HA 0.529 5.085 4.556 0.000 0.000 0.321 144 H C -0.439 174.762 175.328 -0.211 0.000 1.028 144 H CA -0.896 55.161 56.048 0.015 0.000 1.215 144 H CB 0.943 30.745 29.762 0.067 0.000 1.414 144 H HN 0.428 nan 8.280 nan 0.000 0.480 145 D N 0.928 121.110 120.400 -0.362 0.000 2.398 145 D HA -0.068 4.572 4.640 0.000 0.000 0.247 145 D C 1.001 177.140 176.300 -0.267 0.000 1.227 145 D CA -0.778 52.723 54.000 -0.832 0.000 0.980 145 D CB 0.670 41.013 40.800 -0.761 0.000 1.106 145 D HN 0.571 nan 8.370 nan 0.000 0.493 146 N N -0.296 118.276 118.700 -0.214 0.000 2.521 146 N HA -0.126 4.614 4.740 0.000 0.000 0.188 146 N C 0.708 176.210 175.510 -0.014 0.000 1.146 146 N CA 0.376 53.412 53.050 -0.024 0.000 0.893 146 N CB -0.094 38.398 38.487 0.008 0.000 0.975 146 N HN 0.218 nan 8.380 nan 0.000 0.451 147 K N 0.310 120.683 120.400 -0.045 0.000 2.362 147 K HA -0.006 4.314 4.320 0.000 0.000 0.200 147 K C 1.178 177.772 176.600 -0.010 0.000 1.046 147 K CA 0.847 57.118 56.287 -0.026 0.000 0.952 147 K CB 0.145 32.625 32.500 -0.032 0.000 0.753 147 K HN 0.577 nan 8.250 nan 0.000 0.466 148 Q N -1.880 117.930 119.800 0.017 0.000 2.404 148 Q HA 0.165 4.505 4.340 0.000 0.000 0.262 148 Q C -0.497 175.535 176.000 0.054 0.000 0.846 148 Q CA -0.094 55.727 55.803 0.030 0.000 0.978 148 Q CB 0.821 29.608 28.738 0.082 0.000 1.156 148 Q HN 0.075 nan 8.270 nan 0.000 0.548 149 F N 1.171 121.086 119.950 -0.058 0.000 2.659 149 F HA 0.611 5.138 4.527 0.000 0.000 0.342 149 F C -1.516 174.281 175.800 -0.005 0.000 1.168 149 F CA -1.126 56.852 58.000 -0.036 0.000 1.003 149 F CB 1.121 40.143 39.000 0.036 0.000 1.267 149 F HN -0.136 nan 8.300 nan 0.000 0.463 150 A N 7.206 130.043 122.820 0.028 0.000 2.287 150 A HA 0.657 4.977 4.320 0.000 0.000 0.317 150 A C -0.978 176.619 177.584 0.023 0.000 1.220 150 A CA -0.664 51.415 52.037 0.070 0.000 0.835 150 A CB 0.579 19.586 19.000 0.012 0.000 1.180 150 A HN 0.786 nan 8.150 nan 0.000 0.500 151 L N 3.749 125.065 121.223 0.156 0.000 2.416 151 L HA 0.374 4.714 4.340 0.000 0.000 0.272 151 L C 0.222 177.138 176.870 0.076 0.000 1.161 151 L CA 0.116 55.038 54.840 0.137 0.000 0.845 151 L CB 0.443 42.638 42.059 0.226 0.000 1.119 151 L HN 0.720 nan 8.230 nan 0.000 0.464 152 I N -0.511 120.090 120.570 0.052 0.000 3.002 152 I HA 0.798 4.968 4.170 0.000 0.000 0.310 152 I C -0.502 175.649 176.117 0.056 0.000 1.087 152 I CA -0.445 60.883 61.300 0.047 0.000 1.017 152 I CB 2.480 40.494 38.000 0.023 0.000 1.226 152 I HN 0.464 nan 8.210 nan 0.000 0.443 153 T N 1.028 115.614 114.554 0.054 0.000 2.792 153 T HA 0.546 4.896 4.350 0.000 0.000 0.303 153 T C -0.247 174.480 174.700 0.045 0.000 1.310 153 T CA 0.038 62.172 62.100 0.057 0.000 1.007 153 T CB 1.416 70.343 68.868 0.098 0.000 1.335 153 T HN 1.194 nan 8.240 nan 0.000 0.504 154 G N 1.605 110.431 108.800 0.043 0.000 2.187 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.239 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.239 154 G C 0.330 175.248 174.900 0.031 0.000 1.200 154 G CA 0.224 45.343 45.100 0.032 0.000 0.888 154 G HN 0.852 nan 8.290 nan 0.000 0.482 155 E N 1.879 122.092 120.200 0.023 0.000 3.299 155 E HA -0.031 4.319 4.350 0.000 0.000 0.294 155 E C 0.417 177.029 176.600 0.020 0.000 1.160 155 E CA 0.281 56.693 56.400 0.019 0.000 1.241 155 E CB -0.516 29.193 29.700 0.015 0.000 1.046 155 E HN 0.666 nan 8.360 nan 0.000 0.460 156 E N 0.619 120.834 120.200 0.025 0.000 1.456 156 E HA -0.263 4.087 4.350 0.000 0.000 0.167 156 E C 0.639 177.250 176.600 0.018 0.000 1.030 156 E CA 0.691 57.106 56.400 0.024 0.000 0.494 156 E CB -1.055 28.660 29.700 0.024 0.000 1.038 156 E HN 0.826 nan 8.360 nan 0.000 0.257 157 G N -1.013 107.797 108.800 0.017 0.000 4.211 157 G HA2 0.065 4.025 3.960 0.000 0.000 0.192 157 G HA3 0.065 4.025 3.960 0.000 0.000 0.192 157 G C 0.569 175.475 174.900 0.010 0.000 0.951 157 G CA 0.209 45.316 45.100 0.012 0.000 0.804 157 G HN 0.292 nan 8.290 nan 0.000 0.489 158 V N -1.556 118.365 119.914 0.012 0.000 3.398 158 V HA 0.386 4.506 4.120 0.000 0.000 0.298 158 V C 0.596 176.695 176.094 0.008 0.000 1.496 158 V CA -0.374 61.931 62.300 0.009 0.000 1.044 158 V CB 0.547 32.377 31.823 0.013 0.000 0.880 158 V HN -0.034 nan 8.190 nan 0.000 0.443 159 V N 3.936 123.860 119.914 0.017 0.000 2.377 159 V HA 0.271 4.391 4.120 0.000 0.000 0.254 159 V C 0.320 176.418 176.094 0.006 0.000 1.060 159 V CA 0.787 63.102 62.300 0.026 0.000 1.068 159 V CB -0.236 31.614 31.823 0.046 0.000 1.113 159 V HN 0.635 nan 8.190 nan 0.000 0.484 160 N N 5.100 123.788 118.700 -0.019 0.000 2.804 160 N HA 0.353 5.093 4.740 0.000 0.000 0.251 160 N C 0.673 176.136 175.510 -0.079 0.000 1.250 160 N CA -0.421 52.598 53.050 -0.052 0.000 0.820 160 N CB 0.781 39.220 38.487 -0.080 0.000 1.156 160 N HN 0.487 nan 8.380 nan 0.000 0.512 161 I N 0.588 121.139 120.570 -0.032 0.000 2.286 161 I HA -0.160 4.010 4.170 0.000 0.000 0.248 161 I C 1.823 177.894 176.117 -0.077 0.000 1.115 161 I CA 1.111 62.399 61.300 -0.019 0.000 1.392 161 I CB -0.011 38.004 38.000 0.024 0.000 1.065 161 I HN 0.465 nan 8.210 nan 0.000 0.418 162 A N -0.062 122.707 122.820 -0.086 0.000 2.238 162 A HA -0.084 4.236 4.320 0.000 0.000 0.208 162 A C 2.127 179.670 177.584 -0.070 0.000 1.177 162 A CA 0.357 52.349 52.037 -0.075 0.000 0.804 162 A CB -0.567 18.379 19.000 -0.090 0.000 0.823 162 A HN 0.446 nan 8.150 nan 0.000 0.482 163 E N -0.660 119.420 120.200 -0.201 0.000 2.097 163 E HA -0.229 4.121 4.350 0.000 0.000 0.196 163 E C 0.410 176.886 176.600 -0.206 0.000 1.000 163 E CA 1.616 57.833 56.400 -0.305 0.000 0.804 163 E CB -0.133 29.203 29.700 -0.606 0.000 0.740 163 E HN 0.760 nan 8.360 nan 0.000 0.454 164 Y N -1.362 118.908 120.300 -0.051 0.000 2.555 164 Y HA 0.211 4.761 4.550 0.000 0.000 0.259 164 Y C -0.126 175.712 175.900 -0.102 0.000 1.179 164 Y CA -1.040 56.994 58.100 -0.111 0.000 1.230 164 Y CB -0.497 37.811 38.460 -0.254 0.000 1.146 164 Y HN -0.033 nan 8.280 nan 0.000 0.526 165 F N 2.552 122.469 119.950 -0.055 0.000 2.607 165 F HA 0.235 4.762 4.527 0.000 0.000 0.374 165 F C -0.020 175.763 175.800 -0.029 0.000 1.104 165 F CA 0.381 58.338 58.000 -0.072 0.000 1.296 165 F CB 0.451 39.404 39.000 -0.077 0.000 1.085 165 F HN 0.057 nan 8.300 nan 0.000 0.584 166 D N 3.661 123.582 120.400 -0.799 0.000 2.738 166 D HA 0.277 4.917 4.640 0.000 0.000 0.218 166 D C -1.713 174.255 176.300 -0.553 0.000 1.345 166 D CA -0.231 53.503 54.000 -0.443 0.000 0.943 166 D CB 1.630 42.302 40.800 -0.214 0.000 1.514 166 D HN 0.488 nan 8.370 nan 0.000 0.585 167 S N 3.528 119.047 115.700 -0.301 0.000 2.566 167 S HA 0.590 5.060 4.470 0.000 0.000 0.273 167 S C -2.320 172.278 174.600 -0.005 0.000 1.157 167 S CA -1.048 57.070 58.200 -0.135 0.000 0.938 167 S CB 1.833 65.026 63.200 -0.012 0.000 1.087 167 S HN 0.279 nan 8.310 nan 0.000 0.474 168 P HA 0.221 nan 4.420 nan 0.000 0.245 168 P C 0.458 177.713 177.300 -0.075 0.000 1.206 168 P CA 0.305 63.385 63.100 -0.034 0.000 0.781 168 P CB 0.243 31.917 31.700 -0.044 0.000 0.994 169 K N -1.223 119.091 120.400 -0.144 0.000 2.399 169 K HA 0.241 4.562 4.320 0.000 0.000 0.196 169 K C 0.104 176.380 176.600 -0.539 0.000 1.103 169 K CA 0.402 56.432 56.287 -0.428 0.000 0.986 169 K CB 0.562 32.617 32.500 -0.741 0.000 0.952 169 K HN 0.166 nan 8.250 nan 0.000 0.541 170 F N 1.131 121.209 119.950 0.213 0.000 2.565 170 F HA 0.316 4.843 4.527 0.000 0.000 0.313 170 F C -0.247 175.754 175.800 0.334 0.000 1.091 170 F CA -1.405 56.787 58.000 0.319 0.000 0.915 170 F CB 1.494 40.764 39.000 0.451 0.000 1.208 170 F HN -0.268 nan 8.300 nan 0.000 0.453 171 D N 2.621 123.285 120.400 0.439 0.000 2.232 171 D HA 0.269 4.909 4.640 0.000 0.000 0.242 171 D C -0.704 175.706 176.300 0.182 0.000 1.093 171 D CA -0.313 53.851 54.000 0.274 0.000 0.845 171 D CB 2.166 43.066 40.800 0.167 0.000 1.124 171 D HN 0.309 nan 8.370 nan 0.000 0.467 172 L N 3.654 124.825 121.223 -0.088 0.000 2.315 172 L HA 0.141 4.481 4.340 0.000 0.000 0.283 172 L C 0.728 177.533 176.870 -0.107 0.000 1.089 172 L CA 0.121 54.769 54.840 -0.320 0.000 0.833 172 L CB 0.470 41.908 42.059 -1.035 0.000 1.170 172 L HN 0.427 nan 8.230 nan 0.000 0.442 173 L N 2.976 124.193 121.223 -0.010 0.000 2.202 173 L HA 0.201 4.541 4.340 0.000 0.000 0.205 173 L C 0.537 177.401 176.870 -0.010 0.000 1.083 173 L CA 0.650 55.492 54.840 0.003 0.000 0.790 173 L CB -0.251 41.819 42.059 0.019 0.000 0.942 173 L HN 0.835 nan 8.230 nan 0.000 0.452 174 S N -1.444 114.254 115.700 -0.004 0.000 2.578 174 S HA 0.766 5.236 4.470 0.000 0.000 0.272 174 S C -1.103 173.512 174.600 0.025 0.000 1.145 174 S CA -0.446 57.752 58.200 -0.003 0.000 0.835 174 S CB 2.349 65.551 63.200 0.004 0.000 1.104 174 S HN 0.093 nan 8.310 nan 0.000 0.458 175 A N 1.115 123.943 122.820 0.013 0.000 2.480 175 A HA 0.878 5.198 4.320 0.000 0.000 0.289 175 A C -0.271 177.328 177.584 0.026 0.000 1.044 175 A CA -0.164 51.898 52.037 0.042 0.000 0.761 175 A CB 1.064 20.057 19.000 -0.012 0.000 1.289 175 A HN 1.926 nan 8.150 nan 0.000 0.401 176 T N -0.499 114.077 114.554 0.037 0.000 2.804 176 T HA 0.855 5.205 4.350 0.000 0.000 0.290 176 T C -0.598 174.123 174.700 0.034 0.000 1.099 176 T CA -0.542 61.576 62.100 0.030 0.000 1.011 176 T CB 1.684 70.564 68.868 0.019 0.000 1.291 176 T HN 1.291 nan 8.240 nan 0.000 0.523 177 Q N -0.385 119.440 119.800 0.042 0.000 2.501 177 Q HA 0.764 5.104 4.340 0.000 0.000 0.288 177 Q C -1.399 174.628 176.000 0.046 0.000 1.051 177 Q CA -1.152 54.678 55.803 0.045 0.000 0.788 177 Q CB 2.062 30.855 28.738 0.091 0.000 1.469 177 Q HN 0.925 nan 8.270 nan 0.000 0.416 178 S N 0.484 116.210 115.700 0.044 0.000 2.569 178 S HA 0.671 5.141 4.470 0.000 0.000 0.280 178 S C -1.378 173.259 174.600 0.063 0.000 1.111 178 S CA -0.920 57.308 58.200 0.047 0.000 0.887 178 S CB 1.705 64.922 63.200 0.027 0.000 1.095 178 S HN 0.659 nan 8.310 nan 0.000 0.476 179 L N 2.709 123.972 121.223 0.067 0.000 2.265 179 L HA 0.634 4.974 4.340 0.000 0.000 0.289 179 L C -1.065 175.842 176.870 0.062 0.000 1.033 179 L CA -0.204 54.685 54.840 0.080 0.000 0.814 179 L CB 0.345 42.456 42.059 0.087 0.000 1.203 179 L HN 0.806 nan 8.230 nan 0.000 0.423 180 N N 4.402 123.140 118.700 0.063 0.000 2.453 180 N HA 0.604 5.344 4.740 0.000 0.000 0.290 180 N C -1.252 174.299 175.510 0.067 0.000 1.250 180 N CA -0.761 52.318 53.050 0.049 0.000 0.815 180 N CB 2.142 40.647 38.487 0.030 0.000 1.381 180 N HN 0.522 nan 8.380 nan 0.000 0.510 181 R N 0.731 121.266 120.500 0.059 0.000 2.569 181 R HA 0.286 4.626 4.340 0.000 0.000 0.293 181 R C -1.549 174.787 176.300 0.060 0.000 1.186 181 R CA -0.584 55.563 56.100 0.078 0.000 0.956 181 R CB 0.638 30.974 30.300 0.060 0.000 1.196 181 R HN 0.368 nan 8.270 nan 0.000 0.444 182 K N 2.783 123.246 120.400 0.105 0.000 2.426 182 K HA 0.317 4.637 4.320 0.000 0.000 0.251 182 K C -1.112 175.484 176.600 -0.006 0.000 0.941 182 K CA -1.151 55.126 56.287 -0.017 0.000 0.808 182 K CB 2.053 34.462 32.500 -0.151 0.000 1.265 182 K HN 0.311 nan 8.250 nan 0.000 0.432 183 K N 1.753 122.067 120.400 -0.144 0.000 2.258 183 K HA 0.265 4.585 4.320 0.000 0.000 0.284 183 K C -1.293 175.146 176.600 -0.268 0.000 1.051 183 K CA 0.157 56.400 56.287 -0.074 0.000 0.923 183 K CB 0.207 32.677 32.500 -0.050 0.000 1.046 183 K HN 0.387 nan 8.250 nan 0.000 0.474 184 Y N 1.351 121.688 120.300 0.060 0.000 2.549 184 Y HA 0.272 4.822 4.550 0.000 0.000 0.339 184 Y C 1.465 177.363 175.900 -0.003 0.000 1.053 184 Y CA -0.531 57.570 58.100 0.001 0.000 1.105 184 Y CB 2.292 40.702 38.460 -0.082 0.000 1.258 184 Y HN 0.691 nan 8.280 nan 0.000 0.478 185 S N 0.093 115.865 115.700 0.121 0.000 2.371 185 S HA -0.192 4.278 4.470 0.000 0.000 0.224 185 S C 1.994 176.621 174.600 0.046 0.000 1.029 185 S CA 1.431 59.666 58.200 0.058 0.000 0.978 185 S CB -0.507 62.714 63.200 0.036 0.000 0.833 185 S HN 0.937 nan 8.310 nan 0.000 0.466 186 C N 1.519 120.836 119.300 0.028 0.000 2.413 186 C HA 0.104 4.564 4.460 0.000 0.000 0.292 186 C C 0.883 175.895 174.990 0.037 0.000 1.435 186 C CA -1.402 57.620 59.018 0.007 0.000 1.791 186 C CB -2.236 25.476 27.740 -0.047 0.000 1.784 186 C HN 0.516 nan 8.230 nan 0.000 0.548 187 C N 1.842 121.191 119.300 0.082 0.000 2.340 187 C HA 0.534 4.994 4.460 0.000 0.000 0.323 187 C C 1.232 176.297 174.990 0.124 0.000 1.260 187 C CA -0.269 58.836 59.018 0.144 0.000 1.464 187 C CB 0.900 28.814 27.740 0.291 0.000 2.156 187 C HN 0.714 nan 8.230 nan 0.000 0.476 188 E N 2.110 122.360 120.200 0.084 0.000 2.112 188 E HA -0.059 4.291 4.350 0.000 0.000 0.190 188 E C 0.512 177.143 176.600 0.052 0.000 0.979 188 E CA 0.726 57.159 56.400 0.055 0.000 0.814 188 E CB 0.087 29.807 29.700 0.032 0.000 0.762 188 E HN 0.658 nan 8.360 nan 0.000 0.460 189 N N 0.587 119.313 118.700 0.044 0.000 2.447 189 N HA 0.255 4.995 4.740 0.000 0.000 0.271 189 N C -0.173 175.365 175.510 0.046 0.000 1.226 189 N CA -0.304 52.751 53.050 0.008 0.000 0.980 189 N CB 0.701 39.153 38.487 -0.057 0.000 1.206 189 N HN 0.053 nan 8.380 nan 0.000 0.558 190 M N 0.345 119.954 119.600 0.014 0.000 2.283 190 M HA 0.288 4.768 4.480 0.000 0.000 0.314 190 M C -0.917 175.368 176.300 -0.024 0.000 1.153 190 M CA -0.231 55.131 55.300 0.103 0.000 1.084 190 M CB 0.576 33.221 32.600 0.075 0.000 1.468 190 M HN 0.364 nan 8.290 nan 0.000 0.474 191 Y N 0.008 120.412 120.300 0.173 0.000 2.364 191 Y HA 0.267 4.817 4.550 0.000 0.000 0.340 191 Y C -0.440 175.527 175.900 0.111 0.000 0.975 191 Y CA -0.950 57.211 58.100 0.102 0.000 1.089 191 Y CB 1.240 39.680 38.460 -0.033 0.000 1.192 191 Y HN 0.532 nan 8.280 nan 0.000 0.454 192 D N 2.317 122.832 120.400 0.192 0.000 2.302 192 D HA 0.264 4.904 4.640 0.000 0.000 0.248 192 D C -0.732 175.658 176.300 0.150 0.000 1.094 192 D CA 0.087 54.192 54.000 0.175 0.000 0.897 192 D CB 0.984 41.907 40.800 0.205 0.000 1.200 192 D HN 0.643 nan 8.370 nan 0.000 0.429 193 D N -0.734 119.728 120.400 0.103 0.000 2.661 193 D HA 0.530 5.170 4.640 0.000 0.000 0.228 193 D C -0.992 175.367 176.300 0.099 0.000 1.183 193 D CA -0.713 53.323 54.000 0.060 0.000 0.844 193 D CB 1.126 41.869 40.800 -0.095 0.000 1.555 193 D HN 0.198 nan 8.370 nan 0.000 0.453 194 I N 0.631 121.280 120.570 0.132 0.000 2.404 194 I HA 0.313 4.483 4.170 0.000 0.000 0.293 194 I C -0.352 175.788 176.117 0.039 0.000 0.992 194 I CA -0.798 60.583 61.300 0.134 0.000 1.149 194 I CB 1.840 40.016 38.000 0.292 0.000 1.315 194 I HN 0.478 nan 8.210 nan 0.000 0.446 195 E N 6.831 127.038 120.200 0.012 0.000 2.133 195 E HA 0.508 4.858 4.350 0.000 0.000 0.274 195 E C -1.129 175.441 176.600 -0.050 0.000 0.930 195 E CA -0.625 55.757 56.400 -0.031 0.000 0.770 195 E CB 1.317 31.005 29.700 -0.019 0.000 1.104 195 E HN 0.458 nan 8.360 nan 0.000 0.403 196 I N 3.450 123.958 120.570 -0.103 0.000 2.353 196 I HA 0.235 4.405 4.170 0.000 0.000 0.293 196 I C -0.137 175.971 176.117 -0.014 0.000 0.992 196 I CA -0.344 60.912 61.300 -0.072 0.000 1.268 196 I CB 1.850 39.757 38.000 -0.154 0.000 1.387 196 I HN 0.420 nan 8.210 nan 0.000 0.478 197 T N 6.819 121.385 114.554 0.020 0.000 2.792 197 T HA 0.617 4.968 4.350 0.000 0.000 0.280 197 T C -0.670 174.082 174.700 0.087 0.000 0.990 197 T CA -0.401 61.691 62.100 -0.013 0.000 0.960 197 T CB 0.769 69.614 68.868 -0.038 0.000 0.939 197 T HN 0.382 nan 8.240 nan 0.000 0.439 198 F N 0.754 120.653 119.950 -0.085 0.000 2.588 198 F HA 0.934 5.461 4.527 0.000 0.000 0.314 198 F C -0.751 175.048 175.800 -0.003 0.000 1.069 198 F CA -1.751 56.209 58.000 -0.068 0.000 0.931 198 F CB 1.100 40.031 39.000 -0.115 0.000 1.260 198 F HN 0.597 nan 8.300 nan 0.000 0.465 199 A N 3.047 125.938 122.820 0.119 0.000 2.355 199 A HA 0.867 5.187 4.320 0.000 0.000 0.317 199 A C -1.512 176.219 177.584 0.245 0.000 1.094 199 A CA -0.576 51.509 52.037 0.079 0.000 0.764 199 A CB 0.778 19.773 19.000 -0.008 0.000 1.230 199 A HN 1.124 nan 8.150 nan 0.000 0.448 200 F N 0.588 120.532 119.950 -0.009 0.000 2.629 200 F HA 0.923 5.450 4.527 0.000 0.000 0.316 200 F C -0.424 175.409 175.800 0.054 0.000 1.081 200 F CA -1.227 56.789 58.000 0.027 0.000 0.954 200 F CB 1.428 40.460 39.000 0.054 0.000 1.337 200 F HN 0.798 nan 8.300 nan 0.000 0.474 201 R N 0.781 121.314 120.500 0.054 0.000 2.774 201 R HA 0.538 4.878 4.340 0.000 0.000 0.272 201 R C -1.577 174.885 176.300 0.271 0.000 1.000 201 R CA -1.230 54.858 56.100 -0.021 0.000 0.906 201 R CB 1.806 32.093 30.300 -0.022 0.000 1.227 201 R HN 0.679 nan 8.270 nan 0.000 0.468 202 K N 1.942 122.479 120.400 0.228 0.000 2.489 202 K HA 0.042 4.362 4.320 0.000 0.000 0.278 202 K C -0.170 176.489 176.600 0.099 0.000 1.000 202 K CA 0.281 56.688 56.287 0.200 0.000 1.012 202 K CB 0.599 33.159 32.500 0.100 0.000 0.903 202 K HN 0.384 nan 8.250 nan 0.000 0.485 203 K N 0.000 120.425 120.400 0.042 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.304 56.287 0.028 0.000 0.838 203 K CB 0.000 32.508 32.500 0.013 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543