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 2g7b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.397 177.300 0.162 0.000 1.155 1 P CA 0.000 63.130 63.100 0.050 0.000 0.800 1 P CB 0.000 31.769 31.700 0.115 0.000 0.726 2 N N 0.616 119.374 118.700 0.097 0.000 2.626 2 N HA 0.331 5.090 4.740 0.031 0.000 0.242 2 N C -0.447 175.198 175.510 0.225 0.000 1.005 2 N CA -0.588 52.567 53.050 0.176 0.000 0.905 2 N CB 0.048 38.593 38.487 0.096 0.000 1.128 2 N HN 0.276 nan 8.380 nan 0.000 0.512 3 F N 0.439 120.595 119.950 0.343 0.000 2.780 3 F HA 0.228 4.778 4.527 0.038 0.000 0.299 3 F C 1.159 177.271 175.800 0.519 0.000 1.146 3 F CA 0.023 58.297 58.000 0.456 0.000 1.428 3 F CB 0.070 39.371 39.000 0.501 0.000 1.115 3 F HN 0.248 nan 8.300 nan 0.000 0.583 4 S N 0.308 116.283 115.700 0.457 0.000 2.560 4 S HA 0.483 4.972 4.470 0.031 0.000 0.284 4 S C 0.545 175.256 174.600 0.185 0.000 1.327 4 S CA 0.377 58.758 58.200 0.301 0.000 1.055 4 S CB 0.466 63.748 63.200 0.137 0.000 0.868 4 S HN 0.487 nan 8.310 nan 0.000 0.506 5 G N 2.273 111.121 108.800 0.079 0.000 2.325 5 G HA2 0.209 4.188 3.960 0.031 0.000 0.297 5 G HA3 0.209 4.188 3.960 0.031 0.000 0.297 5 G C -1.959 172.782 174.900 -0.266 0.000 1.448 5 G CA -1.034 43.858 45.100 -0.348 0.000 0.838 5 G HN 0.521 nan 8.290 nan 0.000 0.579 6 N N 0.490 118.993 118.700 -0.328 0.000 2.527 6 N HA 0.327 5.086 4.740 0.031 0.000 0.236 6 N C -1.094 174.301 175.510 -0.192 0.000 0.999 6 N CA -0.040 52.921 53.050 -0.149 0.000 0.935 6 N CB 0.889 39.327 38.487 -0.082 0.000 1.132 6 N HN 0.438 nan 8.380 nan 0.000 0.511 7 W N 1.555 122.846 121.300 -0.014 0.000 2.390 7 W HA 0.357 5.036 4.660 0.032 0.000 0.312 7 W C 0.861 177.452 176.519 0.120 0.000 1.123 7 W CA -0.735 56.616 57.345 0.010 0.000 1.202 7 W CB 1.323 30.676 29.460 -0.179 0.000 1.251 7 W HN 0.115 nan 8.180 nan 0.000 0.511 8 K N 4.290 124.957 120.400 0.445 0.000 2.244 8 K HA 0.482 4.821 4.320 0.031 0.000 0.260 8 K C -0.722 176.093 176.600 0.359 0.000 0.951 8 K CA -0.815 55.669 56.287 0.329 0.000 0.826 8 K CB 1.303 33.903 32.500 0.167 0.000 1.108 8 K HN 0.621 nan 8.250 nan 0.000 0.433 9 I N 6.371 127.049 120.570 0.180 0.000 2.529 9 I HA 0.064 4.253 4.170 0.031 0.000 0.284 9 I C 0.813 176.875 176.117 -0.091 0.000 1.082 9 I CA 0.075 61.275 61.300 -0.167 0.000 1.406 9 I CB 0.640 38.457 38.000 -0.305 0.000 1.405 9 I HN 0.790 nan 8.210 nan 0.000 0.548 10 I N 4.036 124.527 120.570 -0.132 0.000 4.403 10 I HA 0.428 4.617 4.170 0.031 0.000 0.331 10 I C 0.315 176.380 176.117 -0.085 0.000 1.327 10 I CA -0.340 60.922 61.300 -0.063 0.000 1.175 10 I CB 0.273 38.271 38.000 -0.004 0.000 1.165 10 I HN 0.502 nan 8.210 nan 0.000 0.413 11 R N 0.973 121.384 120.500 -0.148 0.000 2.604 11 R HA 0.594 4.953 4.340 0.031 0.000 0.270 11 R C -1.710 174.491 176.300 -0.165 0.000 1.052 11 R CA -0.321 55.709 56.100 -0.118 0.000 0.902 11 R CB 2.225 32.475 30.300 -0.082 0.000 1.233 11 R HN 0.134 nan 8.270 nan 0.000 0.455 12 S N 2.240 117.873 115.700 -0.112 0.000 2.571 12 S HA 0.487 4.976 4.470 0.031 0.000 0.284 12 S C -1.627 172.951 174.600 -0.037 0.000 1.128 12 S CA -0.637 57.501 58.200 -0.104 0.000 0.970 12 S CB 1.480 64.608 63.200 -0.120 0.000 1.039 12 S HN 0.558 nan 8.310 nan 0.000 0.485 13 E N 2.858 123.050 120.200 -0.013 0.000 2.256 13 E HA 0.349 4.718 4.350 0.031 0.000 0.268 13 E C -0.392 176.244 176.600 0.061 0.000 0.877 13 E CA -0.559 55.854 56.400 0.021 0.000 0.757 13 E CB 1.554 31.261 29.700 0.010 0.000 1.183 13 E HN 0.814 nan 8.360 nan 0.000 0.418 14 N N 1.019 119.766 118.700 0.078 0.000 2.829 14 N HA -0.228 4.531 4.740 0.031 0.000 0.250 14 N C 0.257 175.857 175.510 0.149 0.000 1.090 14 N CA 0.461 53.562 53.050 0.085 0.000 0.781 14 N CB -1.429 37.093 38.487 0.059 0.000 1.124 14 N HN 0.511 nan 8.380 nan 0.000 0.559 15 F N 1.224 121.170 119.950 -0.007 0.000 2.134 15 F HA 0.017 4.562 4.527 0.031 0.000 0.299 15 F C 2.173 177.972 175.800 -0.003 0.000 1.097 15 F CA 2.317 60.314 58.000 -0.004 0.000 1.264 15 F CB -0.386 38.610 39.000 -0.007 0.000 1.001 15 F HN 0.369 nan 8.300 nan 0.000 0.479 16 E N -0.194 119.954 120.200 -0.087 0.000 2.077 16 E HA -0.293 4.076 4.350 0.031 0.000 0.193 16 E C 2.135 178.651 176.600 -0.141 0.000 0.989 16 E CA 1.466 57.742 56.400 -0.208 0.000 0.800 16 E CB -0.205 29.433 29.700 -0.105 0.000 0.746 16 E HN 0.424 nan 8.360 nan 0.000 0.452 17 E N 0.324 120.490 120.200 -0.056 0.000 2.110 17 E HA -0.180 4.189 4.350 0.031 0.000 0.193 17 E C 1.973 178.550 176.600 -0.039 0.000 0.988 17 E CA 0.745 57.122 56.400 -0.038 0.000 0.804 17 E CB -0.264 29.431 29.700 -0.008 0.000 0.745 17 E HN 0.274 nan 8.360 nan 0.000 0.458 18 L N 0.100 121.310 121.223 -0.020 0.000 1.989 18 L HA -0.175 4.184 4.340 0.031 0.000 0.211 18 L C 2.116 178.953 176.870 -0.054 0.000 1.071 18 L CA 1.721 56.560 54.840 -0.001 0.000 0.749 18 L CB -0.391 41.717 42.059 0.081 0.000 0.890 18 L HN 0.246 nan 8.230 nan 0.000 0.431 19 L N -0.891 120.240 121.223 -0.154 0.000 2.083 19 L HA -0.230 4.129 4.340 0.031 0.000 0.209 19 L C 2.617 179.420 176.870 -0.111 0.000 1.083 19 L CA 1.372 56.108 54.840 -0.174 0.000 0.752 19 L CB -0.640 41.218 42.059 -0.335 0.000 0.899 19 L HN 0.281 nan 8.230 nan 0.000 0.433 20 K N -0.189 120.151 120.400 -0.100 0.000 2.032 20 K HA -0.152 4.187 4.320 0.031 0.000 0.209 20 K C 2.048 178.621 176.600 -0.045 0.000 1.048 20 K CA 1.335 57.582 56.287 -0.067 0.000 0.927 20 K CB -0.263 32.204 32.500 -0.055 0.000 0.712 20 K HN 0.093 nan 8.250 nan 0.000 0.441 21 V N 1.839 121.732 119.914 -0.036 0.000 2.407 21 V HA -0.213 3.926 4.120 0.031 0.000 0.248 21 V C 2.054 178.135 176.094 -0.022 0.000 1.055 21 V CA 1.510 63.796 62.300 -0.023 0.000 1.049 21 V CB -0.405 31.410 31.823 -0.013 0.000 0.662 21 V HN 0.296 nan 8.190 nan 0.000 0.455 22 L N 0.285 121.493 121.223 -0.025 0.000 2.551 22 L HA 0.148 4.507 4.340 0.031 0.000 0.228 22 L C 1.780 178.636 176.870 -0.024 0.000 1.153 22 L CA 0.983 55.811 54.840 -0.020 0.000 0.851 22 L CB -0.582 41.468 42.059 -0.016 0.000 0.959 22 L HN 0.579 nan 8.230 nan 0.000 0.451 23 G N -0.387 108.395 108.800 -0.031 0.000 2.141 23 G HA2 -0.235 3.743 3.960 0.031 0.000 0.231 23 G HA3 -0.235 3.743 3.960 0.031 0.000 0.231 23 G C 0.212 175.092 174.900 -0.033 0.000 0.984 23 G CA -0.050 45.033 45.100 -0.028 0.000 0.660 23 G HN 0.077 nan 8.290 nan 0.000 0.525 24 V N 1.645 121.532 119.914 -0.045 0.000 2.521 24 V HA 0.235 4.374 4.120 0.031 0.000 0.286 24 V C 0.950 177.014 176.094 -0.050 0.000 1.034 24 V CA -0.605 61.666 62.300 -0.049 0.000 1.045 24 V CB 0.789 32.569 31.823 -0.071 0.000 0.974 24 V HN 0.391 nan 8.190 nan 0.000 0.480 25 N N 2.752 121.429 118.700 -0.038 0.000 2.399 25 N HA 0.092 4.851 4.740 0.031 0.000 0.250 25 N C 1.098 176.585 175.510 -0.039 0.000 1.272 25 N CA -0.250 52.780 53.050 -0.034 0.000 0.928 25 N CB 1.171 39.644 38.487 -0.024 0.000 1.158 25 N HN 0.431 nan 8.380 nan 0.000 0.463 26 V N 1.117 121.010 119.914 -0.034 0.000 2.343 26 V HA -0.225 3.914 4.120 0.031 0.000 0.247 26 V C 2.045 178.119 176.094 -0.033 0.000 1.051 26 V CA 1.738 64.016 62.300 -0.036 0.000 1.036 26 V CB -0.356 31.450 31.823 -0.028 0.000 0.654 26 V HN 0.616 nan 8.190 nan 0.000 0.451 27 M N -0.273 119.312 119.600 -0.025 0.000 2.132 27 M HA -0.065 4.434 4.480 0.031 0.000 0.263 27 M C 1.867 178.154 176.300 -0.022 0.000 1.065 27 M CA 1.927 57.216 55.300 -0.019 0.000 1.122 27 M CB -0.856 31.736 32.600 -0.013 0.000 1.365 27 M HN 0.329 nan 8.290 nan 0.000 0.411 28 L N -0.834 120.374 121.223 -0.025 0.000 2.083 28 L HA -0.208 4.151 4.340 0.031 0.000 0.209 28 L C 2.574 179.416 176.870 -0.046 0.000 1.083 28 L CA 1.183 56.007 54.840 -0.026 0.000 0.752 28 L CB -0.637 41.407 42.059 -0.025 0.000 0.899 28 L HN 0.297 nan 8.230 nan 0.000 0.433 29 R N 0.362 120.821 120.500 -0.069 0.000 2.081 29 R HA -0.178 4.181 4.340 0.031 0.000 0.235 29 R C 2.718 178.965 176.300 -0.088 0.000 1.131 29 R CA 1.788 57.818 56.100 -0.116 0.000 0.960 29 R CB -0.452 29.774 30.300 -0.124 0.000 0.856 29 R HN 0.338 nan 8.270 nan 0.000 0.436 30 K N 1.288 121.658 120.400 -0.050 0.000 2.057 30 K HA -0.117 4.221 4.320 0.031 0.000 0.207 30 K C 1.901 178.497 176.600 -0.007 0.000 1.049 30 K CA 1.710 57.981 56.287 -0.026 0.000 0.931 30 K CB -0.897 31.593 32.500 -0.017 0.000 0.714 30 K HN 0.167 nan 8.250 nan 0.000 0.440 31 I N 0.632 121.200 120.570 -0.004 0.000 2.179 31 I HA -0.241 3.947 4.170 0.031 0.000 0.242 31 I C 3.028 179.168 176.117 0.037 0.000 1.088 31 I CA 1.275 62.584 61.300 0.014 0.000 1.357 31 I CB -0.274 37.733 38.000 0.010 0.000 1.051 31 I HN 0.414 nan 8.210 nan 0.000 0.409 32 A N 0.276 123.112 122.820 0.027 0.000 1.902 32 A HA -0.138 4.201 4.320 0.031 0.000 0.217 32 A C 2.431 180.135 177.584 0.200 0.000 1.181 32 A CA 1.650 53.743 52.037 0.093 0.000 0.623 32 A CB -0.958 18.051 19.000 0.015 0.000 0.818 32 A HN 0.234 nan 8.150 nan 0.000 0.443 33 V N -0.125 119.843 119.914 0.090 0.000 2.343 33 V HA -0.254 3.885 4.120 0.031 0.000 0.247 33 V C 3.036 179.225 176.094 0.159 0.000 1.051 33 V CA 1.965 64.373 62.300 0.180 0.000 1.036 33 V CB -1.160 30.691 31.823 0.045 0.000 0.654 33 V HN 0.616 nan 8.190 nan 0.000 0.451 34 A N -0.489 122.386 122.820 0.091 0.000 1.930 34 A HA 0.023 4.362 4.320 0.031 0.000 0.217 34 A C 2.243 179.869 177.584 0.070 0.000 1.175 34 A CA 2.035 54.111 52.037 0.066 0.000 0.627 34 A CB -0.443 18.582 19.000 0.041 0.000 0.815 34 A HN 0.581 nan 8.150 nan 0.000 0.443 35 A N -1.800 121.071 122.820 0.084 0.000 2.140 35 A HA 0.612 4.951 4.320 0.031 0.000 0.209 35 A C 1.746 179.372 177.584 0.069 0.000 1.181 35 A CA 1.076 53.153 52.037 0.067 0.000 0.824 35 A CB -0.062 18.973 19.000 0.058 0.000 0.879 35 A HN 1.056 nan 8.150 nan 0.000 0.480 36 A N 0.099 122.987 122.820 0.113 0.000 2.589 36 A HA 0.393 4.732 4.320 0.031 0.000 0.283 36 A C 1.576 179.109 177.584 -0.086 0.000 1.187 36 A CA 0.829 52.902 52.037 0.060 0.000 0.957 36 A CB -0.469 18.620 19.000 0.149 0.000 1.175 36 A HN 0.690 nan 8.150 nan 0.000 0.532 37 S N -0.250 115.438 115.700 -0.021 0.000 2.562 37 S HA 0.102 4.591 4.470 0.031 0.000 0.221 37 S C 0.738 175.259 174.600 -0.132 0.000 0.975 37 S CA 0.428 58.559 58.200 -0.117 0.000 0.918 37 S CB -0.201 63.023 63.200 0.039 0.000 0.772 37 S HN 0.389 nan 8.310 nan 0.000 0.531 38 K N 2.645 122.998 120.400 -0.078 0.000 3.163 38 K HA 0.314 4.653 4.320 0.031 0.000 0.186 38 K C -2.838 173.755 176.600 -0.012 0.000 1.111 38 K CA -1.651 54.606 56.287 -0.051 0.000 0.918 38 K CB 1.023 33.512 32.500 -0.018 0.000 1.059 38 K HN 0.371 nan 8.250 nan 0.000 0.558 39 P HA 0.025 nan 4.420 nan 0.000 0.269 39 P C -0.663 176.726 177.300 0.147 0.000 1.215 39 P CA -0.161 62.967 63.100 0.046 0.000 0.780 39 P CB 0.970 32.688 31.700 0.029 0.000 0.898 40 A N 2.143 125.027 122.820 0.106 0.000 2.304 40 A HA 0.563 4.902 4.320 0.031 0.000 0.323 40 A C -0.602 177.014 177.584 0.054 0.000 1.195 40 A CA -0.609 51.501 52.037 0.121 0.000 0.826 40 A CB 0.883 19.931 19.000 0.082 0.000 1.184 40 A HN 0.331 nan 8.150 nan 0.000 0.496 41 V N 2.582 122.512 119.914 0.026 0.000 2.444 41 V HA 0.390 4.528 4.120 0.031 0.000 0.294 41 V C -0.111 176.024 176.094 0.068 0.000 1.022 41 V CA -0.493 61.765 62.300 -0.071 0.000 0.850 41 V CB 1.499 33.105 31.823 -0.362 0.000 0.992 41 V HN 0.990 nan 8.190 nan 0.000 0.426 42 E N 5.243 125.472 120.200 0.047 0.000 2.151 42 E HA 0.636 5.004 4.350 0.031 0.000 0.275 42 E C -1.392 175.280 176.600 0.120 0.000 0.936 42 E CA -0.544 55.925 56.400 0.115 0.000 0.777 42 E CB 1.379 31.147 29.700 0.113 0.000 1.108 42 E HN 0.657 nan 8.360 nan 0.000 0.401 43 I N 4.219 124.935 120.570 0.243 0.000 2.465 43 I HA 0.350 4.539 4.170 0.031 0.000 0.291 43 I C -0.446 175.831 176.117 0.266 0.000 1.014 43 I CA -0.872 60.587 61.300 0.264 0.000 1.093 43 I CB 1.880 40.116 38.000 0.395 0.000 1.267 43 I HN 0.337 nan 8.210 nan 0.000 0.431 44 K N 6.010 126.565 120.400 0.258 0.000 2.413 44 K HA 0.417 4.756 4.320 0.031 0.000 0.257 44 K C -1.015 175.593 176.600 0.012 0.000 0.946 44 K CA -0.666 55.708 56.287 0.145 0.000 0.823 44 K CB 2.417 34.993 32.500 0.127 0.000 1.109 44 K HN 0.509 nan 8.250 nan 0.000 0.427 45 Q N 2.768 122.517 119.800 -0.085 0.000 2.333 45 Q HA 0.226 4.585 4.340 0.031 0.000 0.267 45 Q C -1.231 174.607 176.000 -0.270 0.000 1.012 45 Q CA -0.544 55.020 55.803 -0.399 0.000 0.824 45 Q CB 1.459 29.975 28.738 -0.370 0.000 1.290 45 Q HN 0.536 nan 8.270 nan 0.000 0.449 46 E N 3.164 123.168 120.200 -0.327 0.000 2.402 46 E HA 0.372 4.741 4.350 0.031 0.000 0.244 46 E C 0.020 176.518 176.600 -0.169 0.000 0.945 46 E CA -0.099 56.193 56.400 -0.180 0.000 0.774 46 E CB 1.400 31.022 29.700 -0.130 0.000 1.296 46 E HN 1.018 nan 8.360 nan 0.000 0.414 47 G N 3.740 112.477 108.800 -0.106 0.000 2.561 47 G HA2 -0.342 3.637 3.960 0.031 0.000 0.289 47 G HA3 -0.342 3.637 3.960 0.031 0.000 0.289 47 G C 0.322 175.223 174.900 0.001 0.000 1.169 47 G CA 0.292 45.379 45.100 -0.022 0.000 0.980 47 G HN 0.587 nan 8.290 nan 0.000 0.550 48 D N 1.576 122.035 120.400 0.097 0.000 2.342 48 D HA 0.274 4.933 4.640 0.031 0.000 0.221 48 D C 0.673 177.040 176.300 0.112 0.000 1.101 48 D CA 0.827 54.986 54.000 0.265 0.000 0.837 48 D CB 0.175 41.187 40.800 0.353 0.000 0.938 48 D HN 0.301 nan 8.370 nan 0.000 0.508 49 T N 0.634 115.093 114.554 -0.158 0.000 2.795 49 T HA 0.430 4.799 4.350 0.031 0.000 0.282 49 T C -0.293 174.094 174.700 -0.522 0.000 0.980 49 T CA -0.314 61.656 62.100 -0.217 0.000 1.012 49 T CB 0.851 69.634 68.868 -0.141 0.000 0.936 49 T HN -0.194 nan 8.240 nan 0.000 0.457 50 F N 2.099 121.723 119.950 -0.544 0.000 2.551 50 F HA 0.537 5.077 4.527 0.022 0.000 0.316 50 F C -0.526 174.995 175.800 -0.465 0.000 1.089 50 F CA -1.260 56.370 58.000 -0.615 0.000 0.915 50 F CB 1.630 39.928 39.000 -1.171 0.000 1.186 50 F HN 0.526 nan 8.300 nan 0.000 0.456 51 Y N 4.098 124.300 120.300 -0.164 0.000 2.350 51 Y HA 0.782 5.349 4.550 0.029 0.000 0.338 51 Y C -1.442 174.449 175.900 -0.016 0.000 0.961 51 Y CA -1.259 56.782 58.100 -0.098 0.000 1.100 51 Y CB 1.079 39.496 38.460 -0.070 0.000 1.179 51 Y HN 0.461 nan 8.280 nan 0.000 0.454 52 I N 7.045 127.259 120.570 -0.595 0.000 2.478 52 I HA 0.360 4.548 4.170 0.031 0.000 0.287 52 I C -1.130 174.602 176.117 -0.641 0.000 1.042 52 I CA -0.957 60.061 61.300 -0.471 0.000 1.067 52 I CB 2.024 39.890 38.000 -0.224 0.000 1.233 52 I HN 0.538 nan 8.210 nan 0.000 0.431 53 K N 4.948 125.019 120.400 -0.548 0.000 2.307 53 K HA 0.576 4.915 4.320 0.031 0.000 0.263 53 K C -1.028 175.470 176.600 -0.169 0.000 0.973 53 K CA -0.245 55.843 56.287 -0.332 0.000 0.846 53 K CB 1.557 33.944 32.500 -0.188 0.000 1.100 53 K HN 0.553 nan 8.250 nan 0.000 0.438 54 T N 2.204 116.674 114.554 -0.140 0.000 2.779 54 T HA 0.317 4.686 4.350 0.031 0.000 0.280 54 T C -0.943 173.726 174.700 -0.051 0.000 0.987 54 T CA -0.593 61.446 62.100 -0.100 0.000 0.966 54 T CB 1.441 70.229 68.868 -0.132 0.000 0.933 54 T HN 0.435 nan 8.240 nan 0.000 0.442 55 S N 2.606 118.294 115.700 -0.021 0.000 2.519 55 S HA 0.797 5.285 4.470 0.031 0.000 0.309 55 S C 0.139 174.743 174.600 0.007 0.000 1.100 55 S CA -0.901 57.300 58.200 0.000 0.000 1.059 55 S CB 1.488 64.697 63.200 0.015 0.000 1.008 55 S HN 0.917 nan 8.310 nan 0.000 0.478 56 T N -1.780 112.778 114.554 0.007 0.000 2.865 56 T HA 0.453 4.822 4.350 0.031 0.000 0.294 56 T C 1.312 176.024 174.700 0.019 0.000 1.119 56 T CA -0.323 61.784 62.100 0.012 0.000 1.007 56 T CB 0.918 69.792 68.868 0.009 0.000 1.225 56 T HN 0.448 nan 8.240 nan 0.000 0.515 57 T N -0.785 113.783 114.554 0.023 0.000 2.849 57 T HA -0.125 4.244 4.350 0.031 0.000 0.270 57 T C 1.839 176.554 174.700 0.025 0.000 1.066 57 T CA 1.718 63.833 62.100 0.023 0.000 1.130 57 T CB -0.900 67.982 68.868 0.024 0.000 0.864 57 T HN 1.068 nan 8.240 nan 0.000 0.481 58 V N -2.535 117.398 119.914 0.030 0.000 3.660 58 V HA 0.520 4.659 4.120 0.031 0.000 0.276 58 V C 0.741 176.854 176.094 0.031 0.000 1.317 58 V CA -0.482 61.838 62.300 0.033 0.000 1.097 58 V CB -0.827 31.022 31.823 0.043 0.000 0.863 58 V HN 0.453 nan 8.190 nan 0.000 0.438 59 R N -0.139 120.377 120.500 0.026 0.000 2.678 59 R HA 0.429 4.788 4.340 0.031 0.000 0.267 59 R C -1.522 174.785 176.300 0.011 0.000 1.173 59 R CA -0.091 56.022 56.100 0.021 0.000 1.061 59 R CB 1.910 32.225 30.300 0.025 0.000 1.262 59 R HN 0.316 nan 8.270 nan 0.000 0.427 60 T N 3.172 117.732 114.554 0.010 0.000 2.771 60 T HA 0.414 4.783 4.350 0.031 0.000 0.281 60 T C -0.280 174.420 174.700 -0.000 0.000 0.982 60 T CA -0.361 61.741 62.100 0.004 0.000 0.978 60 T CB 1.475 70.352 68.868 0.014 0.000 0.930 60 T HN 0.629 nan 8.240 nan 0.000 0.447 61 T N 1.034 115.575 114.554 -0.021 0.000 2.908 61 T HA 0.727 5.096 4.350 0.031 0.000 0.290 61 T C -0.895 173.771 174.700 -0.058 0.000 1.034 61 T CA -1.014 61.070 62.100 -0.027 0.000 1.010 61 T CB 2.021 70.865 68.868 -0.041 0.000 1.068 61 T HN 0.489 nan 8.240 nan 0.000 0.481 62 E N 1.395 121.572 120.200 -0.038 0.000 2.246 62 E HA 0.583 4.952 4.350 0.031 0.000 0.266 62 E C -0.680 175.900 176.600 -0.033 0.000 0.880 62 E CA -0.871 55.473 56.400 -0.093 0.000 0.762 62 E CB 2.268 31.997 29.700 0.048 0.000 1.180 62 E HN 0.819 nan 8.360 nan 0.000 0.416 63 I N -0.212 120.304 120.570 -0.090 0.000 2.646 63 I HA 0.605 4.794 4.170 0.031 0.000 0.299 63 I C -0.873 175.250 176.117 0.010 0.000 1.036 63 I CA -0.884 60.445 61.300 0.048 0.000 1.074 63 I CB 2.066 40.170 38.000 0.174 0.000 1.258 63 I HN 0.234 nan 8.210 nan 0.000 0.430 64 N N 4.981 123.702 118.700 0.035 0.000 2.346 64 N HA 0.642 5.401 4.740 0.031 0.000 0.289 64 N C -1.503 173.914 175.510 -0.156 0.000 1.027 64 N CA -0.236 52.794 53.050 -0.034 0.000 0.864 64 N CB 2.563 41.081 38.487 0.053 0.000 1.370 64 N HN 0.712 nan 8.380 nan 0.000 0.481 65 F N -0.917 118.848 119.950 -0.307 0.000 2.686 65 F HA 0.587 5.124 4.527 0.018 0.000 0.311 65 F C -1.248 174.480 175.800 -0.121 0.000 1.128 65 F CA -1.104 56.631 58.000 -0.441 0.000 0.946 65 F CB 1.411 39.715 39.000 -1.160 0.000 1.336 65 F HN -0.036 nan 8.300 nan 0.000 0.457 66 K N 1.937 122.432 120.400 0.158 0.000 2.292 66 K HA 0.600 4.939 4.320 0.031 0.000 0.257 66 K C -1.167 175.599 176.600 0.277 0.000 0.940 66 K CA -1.164 55.227 56.287 0.174 0.000 0.811 66 K CB 2.631 35.194 32.500 0.106 0.000 1.120 66 K HN 0.578 nan 8.250 nan 0.000 0.428 67 V N 2.127 122.195 119.914 0.256 0.000 2.617 67 V HA 0.032 4.171 4.120 0.031 0.000 0.304 67 V C 1.411 177.538 176.094 0.054 0.000 1.040 67 V CA 1.556 63.896 62.300 0.066 0.000 1.149 67 V CB 0.318 32.055 31.823 -0.144 0.000 0.914 67 V HN 1.175 nan 8.190 nan 0.000 0.487 68 G N 3.648 112.447 108.800 -0.002 0.000 2.176 68 G HA2 -0.201 3.778 3.960 0.031 0.000 0.253 68 G HA3 -0.201 3.778 3.960 0.031 0.000 0.253 68 G C -0.048 174.880 174.900 0.047 0.000 0.979 68 G CA 0.194 45.304 45.100 0.017 0.000 0.641 68 G HN 0.715 nan 8.290 nan 0.000 0.530 69 E N 0.437 120.691 120.200 0.090 0.000 2.199 69 E HA 0.400 4.769 4.350 0.031 0.000 0.265 69 E C -0.160 176.544 176.600 0.172 0.000 0.882 69 E CA -0.721 55.746 56.400 0.111 0.000 0.759 69 E CB 1.863 31.634 29.700 0.119 0.000 1.148 69 E HN 0.402 nan 8.360 nan 0.000 0.412 70 E N 3.165 123.433 120.200 0.114 0.000 2.415 70 E HA 0.155 4.524 4.350 0.031 0.000 0.262 70 E C -0.990 175.748 176.600 0.230 0.000 1.038 70 E CA 0.002 56.461 56.400 0.099 0.000 0.921 70 E CB 0.440 30.143 29.700 0.005 0.000 0.950 70 E HN 0.337 nan 8.360 nan 0.000 0.438 71 F N 0.205 120.154 119.950 -0.001 0.000 2.692 71 F HA 0.563 5.096 4.527 0.010 0.000 0.320 71 F C -1.051 174.760 175.800 0.018 0.000 1.123 71 F CA -1.172 56.849 58.000 0.034 0.000 0.961 71 F CB 1.034 40.089 39.000 0.092 0.000 1.383 71 F HN 0.276 nan 8.300 nan 0.000 0.483 72 E N 0.492 120.738 120.200 0.077 0.000 2.199 72 E HA 0.496 4.864 4.350 0.031 0.000 0.269 72 E C -1.011 175.623 176.600 0.056 0.000 0.899 72 E CA -0.668 55.703 56.400 -0.048 0.000 0.772 72 E CB 2.677 32.388 29.700 0.019 0.000 1.155 72 E HN 0.795 nan 8.360 nan 0.000 0.408 73 E N 1.781 121.958 120.200 -0.039 0.000 2.151 73 E HA 0.256 4.625 4.350 0.031 0.000 0.197 73 E C -1.074 175.537 176.600 0.017 0.000 1.085 73 E CA -0.883 55.557 56.400 0.066 0.000 0.873 73 E CB 0.900 30.708 29.700 0.181 0.000 2.021 73 E HN 0.354 nan 8.360 nan 0.000 0.468 74 Q N 0.397 120.217 119.800 0.033 0.000 2.451 74 Q HA 0.465 4.824 4.340 0.031 0.000 0.281 74 Q C -0.567 175.451 176.000 0.030 0.000 1.099 74 Q CA -0.920 54.894 55.803 0.019 0.000 0.806 74 Q CB 1.890 30.642 28.738 0.023 0.000 1.419 74 Q HN 0.655 nan 8.270 nan 0.000 0.427 75 T N -1.913 112.655 114.554 0.022 0.000 2.701 75 T HA 0.101 4.470 4.350 0.031 0.000 0.303 75 T C 1.561 176.287 174.700 0.044 0.000 1.030 75 T CA 0.017 62.140 62.100 0.039 0.000 1.010 75 T CB 0.507 69.389 68.868 0.024 0.000 1.007 75 T HN 0.819 nan 8.240 nan 0.000 0.532 76 V N -0.625 119.325 119.914 0.060 0.000 2.490 76 V HA -0.086 4.053 4.120 0.031 0.000 0.250 76 V C 1.846 177.981 176.094 0.068 0.000 1.061 76 V CA 1.827 64.170 62.300 0.072 0.000 1.064 76 V CB -1.180 30.710 31.823 0.113 0.000 0.670 76 V HN 0.976 nan 8.190 nan 0.000 0.461 77 D N 0.383 120.810 120.400 0.045 0.000 2.319 77 D HA 0.216 4.875 4.640 0.031 0.000 0.230 77 D C 1.489 177.801 176.300 0.021 0.000 1.094 77 D CA 0.688 54.705 54.000 0.028 0.000 0.856 77 D CB 0.175 40.980 40.800 0.010 0.000 0.915 77 D HN 0.958 nan 8.370 nan 0.000 0.517 78 G N 0.969 109.783 108.800 0.024 0.000 2.131 78 G HA2 -0.272 3.707 3.960 0.031 0.000 0.223 78 G HA3 -0.272 3.707 3.960 0.031 0.000 0.223 78 G C -0.029 174.878 174.900 0.012 0.000 0.990 78 G CA -0.438 44.673 45.100 0.020 0.000 0.671 78 G HN 0.410 nan 8.290 nan 0.000 0.521 79 R N 0.577 121.082 120.500 0.009 0.000 2.312 79 R HA 0.462 4.821 4.340 0.031 0.000 0.311 79 R C -2.615 173.683 176.300 -0.003 0.000 1.004 79 R CA -1.961 54.139 56.100 0.001 0.000 0.902 79 R CB 1.164 31.462 30.300 -0.004 0.000 1.073 79 R HN 0.059 nan 8.270 nan 0.000 0.457 80 P HA -0.044 nan 4.420 nan 0.000 0.265 80 P C -0.577 176.705 177.300 -0.030 0.000 1.193 80 P CA -0.236 62.857 63.100 -0.012 0.000 0.765 80 P CB 0.473 32.169 31.700 -0.008 0.000 0.823 81 C N 1.784 121.053 119.300 -0.051 0.000 3.173 81 C HA 0.636 5.115 4.460 0.031 0.000 0.310 81 C C -0.938 173.968 174.990 -0.141 0.000 1.306 81 C CA -1.170 57.797 59.018 -0.086 0.000 1.426 81 C CB 1.766 29.453 27.740 -0.088 0.000 1.800 81 C HN 0.278 nan 8.230 nan 0.000 0.470 82 K N 1.763 122.067 120.400 -0.160 0.000 2.143 82 K HA 0.730 5.068 4.320 0.031 0.000 0.272 82 K C -0.199 176.197 176.600 -0.340 0.000 1.001 82 K CA 0.125 56.273 56.287 -0.231 0.000 0.915 82 K CB 1.726 34.133 32.500 -0.155 0.000 1.047 82 K HN 0.875 nan 8.250 nan 0.000 0.458 83 S N 1.411 116.767 115.700 -0.574 0.000 2.570 83 S HA 0.653 5.141 4.470 0.031 0.000 0.286 83 S C -1.433 172.828 174.600 -0.566 0.000 1.099 83 S CA -0.752 57.019 58.200 -0.714 0.000 0.913 83 S CB 1.600 64.096 63.200 -1.174 0.000 1.085 83 S HN 0.404 nan 8.310 nan 0.000 0.480 84 L N 2.859 123.849 121.223 -0.388 0.000 2.516 84 L HA 0.644 5.003 4.340 0.031 0.000 0.267 84 L C -1.530 175.148 176.870 -0.320 0.000 0.957 84 L CA -0.380 54.327 54.840 -0.222 0.000 0.860 84 L CB 1.514 43.470 42.059 -0.172 0.000 1.265 84 L HN 0.465 nan 8.230 nan 0.000 0.403 85 V N 4.985 124.713 119.914 -0.309 0.000 2.481 85 V HA 0.588 4.727 4.120 0.031 0.000 0.286 85 V C -0.013 175.849 176.094 -0.386 0.000 1.042 85 V CA -0.589 61.401 62.300 -0.516 0.000 0.928 85 V CB 1.575 32.958 31.823 -0.734 0.000 0.986 85 V HN 0.743 nan 8.190 nan 0.000 0.462 86 K N 2.637 122.794 120.400 -0.405 0.000 2.395 86 K HA 0.444 4.782 4.320 0.031 0.000 0.247 86 K C -1.471 174.924 176.600 -0.342 0.000 0.973 86 K CA -0.685 55.424 56.287 -0.298 0.000 0.828 86 K CB 2.267 34.681 32.500 -0.143 0.000 1.272 86 K HN 0.563 nan 8.250 nan 0.000 0.439 87 W N 2.384 123.673 121.300 -0.018 0.000 2.546 87 W HA 0.067 4.746 4.660 0.033 0.000 0.323 87 W C 1.377 177.894 176.519 -0.002 0.000 1.272 87 W CA 0.058 57.408 57.345 0.008 0.000 1.404 87 W CB 0.384 29.875 29.460 0.052 0.000 1.411 87 W HN 0.805 nan 8.180 nan 0.000 0.480 88 E N 2.334 122.660 120.200 0.210 0.000 2.106 88 E HA -0.141 4.228 4.350 0.031 0.000 0.192 88 E C 0.776 177.473 176.600 0.162 0.000 0.984 88 E CA 1.425 57.904 56.400 0.133 0.000 0.806 88 E CB 0.325 30.072 29.700 0.078 0.000 0.750 88 E HN 0.399 nan 8.360 nan 0.000 0.458 89 S N -2.026 113.810 115.700 0.226 0.000 2.672 89 S HA 0.129 4.618 4.470 0.031 0.000 0.271 89 S C 0.571 175.256 174.600 0.141 0.000 1.171 89 S CA -0.485 57.806 58.200 0.151 0.000 0.817 89 S CB 1.069 64.332 63.200 0.105 0.000 1.150 89 S HN 0.164 nan 8.310 nan 0.000 0.478 90 E N 0.670 120.876 120.200 0.010 0.000 2.097 90 E HA -0.188 4.181 4.350 0.031 0.000 0.196 90 E C 0.510 177.042 176.600 -0.113 0.000 1.000 90 E CA 1.637 57.955 56.400 -0.136 0.000 0.804 90 E CB -0.163 29.475 29.700 -0.104 0.000 0.740 90 E HN 0.570 nan 8.360 nan 0.000 0.454 91 N N 0.191 118.936 118.700 0.076 0.000 2.214 91 N HA 0.069 4.828 4.740 0.031 0.000 0.214 91 N C -0.781 174.986 175.510 0.429 0.000 1.132 91 N CA 0.137 53.296 53.050 0.182 0.000 0.856 91 N CB 1.032 39.550 38.487 0.052 0.000 1.020 91 N HN 0.016 nan 8.380 nan 0.000 0.509 92 K N 1.617 122.317 120.400 0.501 0.000 2.541 92 K HA 0.303 4.642 4.320 0.031 0.000 0.250 92 K C -0.783 176.080 176.600 0.437 0.000 0.950 92 K CA -0.496 56.059 56.287 0.446 0.000 0.805 92 K CB 1.454 34.100 32.500 0.243 0.000 1.166 92 K HN -0.024 nan 8.250 nan 0.000 0.430 93 M N 2.167 121.883 119.600 0.194 0.000 2.423 93 M HA 0.578 5.077 4.480 0.031 0.000 0.335 93 M C -1.309 174.858 176.300 -0.221 0.000 1.177 93 M CA -0.783 54.393 55.300 -0.207 0.000 1.038 93 M CB 1.828 34.028 32.600 -0.667 0.000 1.641 93 M HN 0.160 nan 8.290 nan 0.000 0.455 94 V N 2.518 122.224 119.914 -0.346 0.000 2.638 94 V HA 0.409 4.548 4.120 0.031 0.000 0.306 94 V C -1.083 174.628 176.094 -0.639 0.000 1.052 94 V CA -0.723 61.342 62.300 -0.391 0.000 0.885 94 V CB 1.746 33.436 31.823 -0.223 0.000 0.999 94 V HN 1.091 nan 8.190 nan 0.000 0.424 95 C N 5.089 123.818 119.300 -0.952 0.000 2.281 95 C HA 0.624 5.102 4.460 0.031 0.000 0.323 95 C C -0.096 174.458 174.990 -0.726 0.000 1.270 95 C CA -0.470 57.872 59.018 -1.127 0.000 1.559 95 C CB 0.022 26.395 27.740 -2.278 0.000 2.239 95 C HN 0.885 nan 8.230 nan 0.000 0.488 96 E N 4.180 124.090 120.200 -0.482 0.000 2.249 96 E HA 0.346 4.715 4.350 0.031 0.000 0.280 96 E C -0.592 175.823 176.600 -0.308 0.000 1.016 96 E CA -0.037 56.169 56.400 -0.323 0.000 0.830 96 E CB 1.506 31.067 29.700 -0.231 0.000 1.081 96 E HN 0.728 nan 8.360 nan 0.000 0.395 97 Q N 0.615 120.278 119.800 -0.229 0.000 2.306 97 Q HA 0.659 5.018 4.340 0.031 0.000 0.265 97 Q C -0.293 175.623 176.000 -0.140 0.000 1.022 97 Q CA -0.729 54.960 55.803 -0.191 0.000 0.853 97 Q CB 1.885 30.548 28.738 -0.126 0.000 1.327 97 Q HN 0.453 nan 8.270 nan 0.000 0.449 98 K N 2.116 122.436 120.400 -0.133 0.000 2.507 98 K HA 0.425 4.764 4.320 0.031 0.000 0.251 98 K C -0.867 175.684 176.600 -0.082 0.000 0.943 98 K CA -0.647 55.582 56.287 -0.097 0.000 0.794 98 K CB 0.872 33.315 32.500 -0.095 0.000 1.188 98 K HN 0.623 nan 8.250 nan 0.000 0.428 99 L N 3.078 124.265 121.223 -0.060 0.000 2.514 99 L HA 0.120 4.479 4.340 0.031 0.000 0.280 99 L C 1.735 178.578 176.870 -0.045 0.000 1.223 99 L CA -0.249 54.562 54.840 -0.047 0.000 0.864 99 L CB 0.480 42.519 42.059 -0.034 0.000 1.118 99 L HN 0.768 nan 8.230 nan 0.000 0.494 100 L N 2.495 123.694 121.223 -0.040 0.000 2.141 100 L HA -0.100 4.259 4.340 0.031 0.000 0.209 100 L C 1.062 177.917 176.870 -0.025 0.000 1.094 100 L CA 1.305 56.125 54.840 -0.033 0.000 0.763 100 L CB -0.700 41.343 42.059 -0.027 0.000 0.908 100 L HN 0.752 nan 8.230 nan 0.000 0.437 101 K N 0.047 120.434 120.400 -0.022 0.000 2.523 101 K HA 0.593 4.932 4.320 0.031 0.000 0.257 101 K C 0.086 176.676 176.600 -0.017 0.000 0.932 101 K CA -0.064 56.213 56.287 -0.017 0.000 0.812 101 K CB 1.119 33.611 32.500 -0.013 0.000 1.326 101 K HN 0.256 nan 8.250 nan 0.000 0.433 102 G N -0.833 107.957 108.800 -0.016 0.000 2.642 102 G HA2 0.443 4.422 3.960 0.031 0.000 0.231 102 G HA3 0.443 4.422 3.960 0.031 0.000 0.231 102 G C 0.103 174.992 174.900 -0.018 0.000 1.338 102 G CA 0.814 45.905 45.100 -0.015 0.000 0.883 102 G HN 2.125 nan 8.290 nan 0.000 0.570 103 E N -1.407 118.783 120.200 -0.017 0.000 2.392 103 E HA 1.016 5.385 4.350 0.031 0.000 0.269 103 E C 0.547 177.136 176.600 -0.017 0.000 0.924 103 E CA 0.328 56.717 56.400 -0.018 0.000 0.784 103 E CB 1.726 31.416 29.700 -0.017 0.000 1.292 103 E HN 2.632 nan 8.360 nan 0.000 0.447 104 G N -0.082 108.707 108.800 -0.019 0.000 2.349 104 G HA2 0.572 4.551 3.960 0.031 0.000 0.294 104 G HA3 0.572 4.551 3.960 0.031 0.000 0.294 104 G C -2.795 172.095 174.900 -0.018 0.000 1.380 104 G CA -0.170 44.920 45.100 -0.017 0.000 0.811 104 G HN 0.677 nan 8.290 nan 0.000 0.519 105 P HA 0.228 nan 4.420 nan 0.000 0.268 105 P C -0.305 176.984 177.300 -0.019 0.000 1.208 105 P CA -0.159 62.932 63.100 -0.015 0.000 0.777 105 P CB 0.548 32.241 31.700 -0.010 0.000 0.875 106 K N 1.692 122.079 120.400 -0.022 0.000 2.383 106 K HA 0.243 4.582 4.320 0.031 0.000 0.286 106 K C -0.239 176.346 176.600 -0.025 0.000 1.051 106 K CA -0.114 56.155 56.287 -0.030 0.000 0.974 106 K CB 0.020 32.500 32.500 -0.034 0.000 0.968 106 K HN 0.600 nan 8.250 nan 0.000 0.475 107 T N 0.245 114.781 114.554 -0.031 0.000 2.912 107 T HA 0.630 4.999 4.350 0.031 0.000 0.288 107 T C -0.494 174.179 174.700 -0.044 0.000 1.030 107 T CA -0.816 61.275 62.100 -0.015 0.000 1.020 107 T CB 1.642 70.515 68.868 0.008 0.000 1.056 107 T HN 0.568 nan 8.240 nan 0.000 0.480 108 S N 0.896 116.583 115.700 -0.021 0.000 2.615 108 S HA 0.820 5.309 4.470 0.031 0.000 0.269 108 S C -1.622 173.008 174.600 0.050 0.000 1.161 108 S CA -1.194 56.953 58.200 -0.089 0.000 0.817 108 S CB 1.481 64.603 63.200 -0.130 0.000 1.131 108 S HN 1.273 nan 8.310 nan 0.000 0.467 109 W N 0.303 121.548 121.300 -0.091 0.000 3.083 109 W HA 0.745 5.429 4.660 0.039 0.000 0.333 109 W C -1.423 175.034 176.519 -0.104 0.000 1.217 109 W CA -0.548 56.747 57.345 -0.083 0.000 1.170 109 W CB 0.859 30.269 29.460 -0.084 0.000 1.437 109 W HN 1.109 nan 8.180 nan 0.000 0.557 110 T N -0.418 114.333 114.554 0.327 0.000 2.896 110 T HA 0.790 5.159 4.350 0.031 0.000 0.297 110 T C -1.473 173.394 174.700 0.278 0.000 1.108 110 T CA -0.846 61.373 62.100 0.198 0.000 1.004 110 T CB 2.312 71.224 68.868 0.075 0.000 1.159 110 T HN 0.532 nan 8.240 nan 0.000 0.499 111 L N 1.103 122.454 121.223 0.213 0.000 2.436 111 L HA 0.705 5.064 4.340 0.031 0.000 0.268 111 L C -0.624 176.440 176.870 0.324 0.000 0.974 111 L CA -0.692 54.269 54.840 0.202 0.000 0.826 111 L CB 2.308 44.433 42.059 0.110 0.000 1.291 111 L HN 0.880 nan 8.230 nan 0.000 0.406 112 E N 3.393 123.771 120.200 0.296 0.000 2.263 112 E HA 0.474 4.843 4.350 0.031 0.000 0.268 112 E C -1.618 175.037 176.600 0.093 0.000 0.884 112 E CA -0.647 55.910 56.400 0.261 0.000 0.766 112 E CB 1.907 31.700 29.700 0.155 0.000 1.196 112 E HN 0.492 nan 8.360 nan 0.000 0.416 113 L N 4.078 125.269 121.223 -0.053 0.000 2.319 113 L HA 0.339 4.698 4.340 0.031 0.000 0.280 113 L C 0.498 177.338 176.870 -0.049 0.000 1.099 113 L CA -0.327 54.404 54.840 -0.181 0.000 0.828 113 L CB 1.005 42.835 42.059 -0.381 0.000 1.150 113 L HN 0.647 nan 8.230 nan 0.000 0.442 114 T N -1.338 113.208 114.554 -0.012 0.000 2.881 114 T HA 0.142 4.511 4.350 0.031 0.000 0.278 114 T C 0.751 175.462 174.700 0.018 0.000 0.982 114 T CA -0.782 61.327 62.100 0.014 0.000 0.989 114 T CB 1.207 70.091 68.868 0.028 0.000 1.058 114 T HN 0.425 nan 8.240 nan 0.000 0.529 115 N N 0.574 119.286 118.700 0.019 0.000 2.550 115 N HA -0.059 4.699 4.740 0.031 0.000 0.186 115 N C 0.921 176.445 175.510 0.024 0.000 1.110 115 N CA 0.564 53.624 53.050 0.017 0.000 0.912 115 N CB -0.218 38.277 38.487 0.013 0.000 0.968 115 N HN 0.748 nan 8.380 nan 0.000 0.448 116 D N -2.073 118.348 120.400 0.035 0.000 2.349 116 D HA 0.191 4.850 4.640 0.031 0.000 0.214 116 D C 1.168 177.505 176.300 0.062 0.000 1.063 116 D CA 0.412 54.437 54.000 0.042 0.000 0.847 116 D CB -0.380 40.445 40.800 0.042 0.000 0.933 116 D HN 0.103 nan 8.370 nan 0.000 0.513 117 G N -0.058 108.789 108.800 0.078 0.000 2.175 117 G HA2 -0.267 3.712 3.960 0.031 0.000 0.244 117 G HA3 -0.267 3.712 3.960 0.031 0.000 0.244 117 G C 0.021 175.064 174.900 0.239 0.000 0.982 117 G CA 0.081 45.255 45.100 0.123 0.000 0.641 117 G HN 0.455 nan 8.290 nan 0.000 0.527 118 E N -0.975 119.343 120.200 0.197 0.000 2.267 118 E HA 0.738 5.107 4.350 0.031 0.000 0.258 118 E C -0.636 176.018 176.600 0.089 0.000 1.074 118 E CA -0.948 55.596 56.400 0.241 0.000 0.915 118 E CB 1.743 31.533 29.700 0.149 0.000 1.186 118 E HN 0.233 nan 8.360 nan 0.000 0.439 119 L N 1.635 122.825 121.223 -0.054 0.000 2.376 119 L HA 0.440 4.798 4.340 0.031 0.000 0.275 119 L C -1.503 175.344 176.870 -0.039 0.000 0.987 119 L CA -0.178 54.485 54.840 -0.295 0.000 0.828 119 L CB 1.215 42.625 42.059 -1.081 0.000 1.249 119 L HN 0.432 nan 8.230 nan 0.000 0.409 120 I N 4.234 124.806 120.570 0.002 0.000 2.321 120 I HA 0.409 4.598 4.170 0.031 0.000 0.291 120 I C -0.150 176.015 176.117 0.081 0.000 0.998 120 I CA -0.411 60.921 61.300 0.055 0.000 1.227 120 I CB 1.572 39.601 38.000 0.048 0.000 1.368 120 I HN 0.632 nan 8.210 nan 0.000 0.466 121 E N 5.220 125.489 120.200 0.115 0.000 2.179 121 E HA 0.504 4.873 4.350 0.031 0.000 0.275 121 E C -0.884 175.771 176.600 0.092 0.000 0.945 121 E CA -0.535 55.933 56.400 0.113 0.000 0.792 121 E CB 1.667 31.466 29.700 0.165 0.000 1.125 121 E HN 0.683 nan 8.360 nan 0.000 0.397 122 T N 1.481 116.100 114.554 0.109 0.000 2.907 122 T HA 0.636 5.005 4.350 0.031 0.000 0.292 122 T C -0.331 174.450 174.700 0.135 0.000 1.043 122 T CA -1.005 61.153 62.100 0.097 0.000 1.003 122 T CB 1.251 70.166 68.868 0.078 0.000 1.084 122 T HN 0.335 nan 8.240 nan 0.000 0.483 123 M N 2.362 122.030 119.600 0.113 0.000 2.326 123 M HA 0.444 4.942 4.480 0.031 0.000 0.306 123 M C -0.910 175.449 176.300 0.099 0.000 1.054 123 M CA -0.465 54.915 55.300 0.133 0.000 0.922 123 M CB 2.244 34.917 32.600 0.123 0.000 1.632 123 M HN 0.822 nan 8.290 nan 0.000 0.436 124 T N 1.946 116.549 114.554 0.083 0.000 2.893 124 T HA 0.832 5.201 4.350 0.031 0.000 0.291 124 T C -0.906 173.817 174.700 0.038 0.000 1.028 124 T CA -0.656 61.473 62.100 0.049 0.000 0.995 124 T CB 2.125 71.009 68.868 0.027 0.000 1.051 124 T HN 0.720 nan 8.240 nan 0.000 0.470 125 A N 2.823 125.659 122.820 0.026 0.000 2.411 125 A HA 0.679 5.018 4.320 0.031 0.000 0.285 125 A C 0.067 177.653 177.584 0.004 0.000 1.129 125 A CA -0.603 51.443 52.037 0.013 0.000 0.736 125 A CB 0.414 19.423 19.000 0.016 0.000 1.186 125 A HN 0.810 nan 8.150 nan 0.000 0.445 126 D N 1.225 121.623 120.400 -0.004 0.000 3.771 126 D HA -0.249 4.410 4.640 0.031 0.000 0.145 126 D C 0.749 177.047 176.300 -0.004 0.000 0.892 126 D CA 2.257 56.253 54.000 -0.008 0.000 1.080 126 D CB -0.469 40.326 40.800 -0.008 0.000 0.498 126 D HN 0.752 nan 8.370 nan 0.000 0.499 127 D N 0.890 121.289 120.400 -0.002 0.000 2.333 127 D HA 0.032 4.691 4.640 0.031 0.000 0.208 127 D C 0.860 177.164 176.300 0.006 0.000 0.984 127 D CA 0.182 54.182 54.000 0.000 0.000 0.873 127 D CB -0.155 40.644 40.800 -0.001 0.000 0.935 127 D HN 0.216 nan 8.370 nan 0.000 0.521 128 V N 1.315 121.235 119.914 0.009 0.000 2.583 128 V HA 0.235 4.374 4.120 0.031 0.000 0.287 128 V C 0.214 176.324 176.094 0.027 0.000 1.051 128 V CA -0.582 61.727 62.300 0.015 0.000 1.010 128 V CB 1.859 33.689 31.823 0.012 0.000 0.988 128 V HN -0.044 nan 8.190 nan 0.000 0.478 129 V N 4.219 124.152 119.914 0.032 0.000 2.540 129 V HA 0.365 4.503 4.120 0.031 0.000 0.302 129 V C -0.216 175.911 176.094 0.055 0.000 1.035 129 V CA -0.598 61.728 62.300 0.043 0.000 0.873 129 V CB 1.797 33.641 31.823 0.034 0.000 0.992 129 V HN 1.018 nan 8.190 nan 0.000 0.428 130 C N 4.444 123.788 119.300 0.074 0.000 2.303 130 C HA 0.788 5.267 4.460 0.031 0.000 0.326 130 C C 0.455 175.478 174.990 0.055 0.000 1.285 130 C CA 0.102 59.172 59.018 0.086 0.000 1.675 130 C CB 0.215 28.045 27.740 0.151 0.000 2.289 130 C HN 0.969 nan 8.230 nan 0.000 0.512 131 T N 5.603 120.175 114.554 0.030 0.000 2.807 131 T HA 0.536 4.905 4.350 0.031 0.000 0.279 131 T C -0.892 173.787 174.700 -0.036 0.000 0.993 131 T CA -0.467 61.639 62.100 0.010 0.000 0.970 131 T CB 1.346 70.220 68.868 0.010 0.000 0.950 131 T HN 0.700 nan 8.240 nan 0.000 0.441 132 K N 1.537 121.904 120.400 -0.056 0.000 2.318 132 K HA 0.803 5.142 4.320 0.031 0.000 0.249 132 K C -1.126 175.370 176.600 -0.174 0.000 0.942 132 K CA -0.717 55.459 56.287 -0.185 0.000 0.808 132 K CB 2.156 34.496 32.500 -0.266 0.000 1.189 132 K HN 0.323 nan 8.250 nan 0.000 0.428 133 V N 2.586 122.320 119.914 -0.300 0.000 2.656 133 V HA 0.540 4.679 4.120 0.031 0.000 0.307 133 V C -1.320 174.603 176.094 -0.285 0.000 1.051 133 V CA -0.896 61.309 62.300 -0.159 0.000 0.893 133 V CB 1.061 32.848 31.823 -0.061 0.000 0.999 133 V HN 0.606 nan 8.190 nan 0.000 0.426 134 Y N 2.066 122.381 120.300 0.025 0.000 2.576 134 Y HA 0.810 5.380 4.550 0.032 0.000 0.346 134 Y C -0.143 175.940 175.900 0.306 0.000 1.018 134 Y CA -1.061 57.128 58.100 0.149 0.000 1.050 134 Y CB 2.199 40.764 38.460 0.174 0.000 1.280 134 Y HN 0.450 nan 8.280 nan 0.000 0.474 135 V N 2.004 122.246 119.914 0.546 0.000 2.962 135 V HA 0.563 4.702 4.120 0.031 0.000 0.313 135 V C -0.676 175.597 176.094 0.297 0.000 1.099 135 V CA -1.198 61.378 62.300 0.460 0.000 0.971 135 V CB 2.022 33.975 31.823 0.217 0.000 1.028 135 V HN 0.782 nan 8.190 nan 0.000 0.430 136 R N 3.039 123.465 120.500 -0.123 0.000 2.623 136 R HA 0.212 4.570 4.340 0.031 0.000 0.271 136 R C 0.235 176.450 176.300 -0.141 0.000 1.043 136 R CA -0.032 55.824 56.100 -0.407 0.000 1.083 136 R CB 0.457 30.375 30.300 -0.636 0.000 0.974 136 R HN 0.722 nan 8.270 nan 0.000 0.436 137 E N 0.000 120.130 120.200 -0.116 0.000 2.725 137 E HA 0.000 4.369 4.350 0.031 0.000 0.291 137 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 137 E CB 0.000 29.679 29.700 -0.034 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440