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 3bx9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SELITENMHM KLYMEGTVNN HHFKCTSEGE GKPYEGTQTM RIKVVEGGPL DATA SEQUENCE PFAFDILATS FXXXSKTFIN HTQGIPDFFK QSFPEGFTWE RVTTYEDGGV DATA SEQUENCE LTATQDTSLQ DGCLIYNVKI RGVNFPSNGP VMQKKTLGWE ASTEMLYPAD DATA SEQUENCE GGLEGRSDMA LKLVGGGHLI CNLKTTYRSK KPAKNLKMPG VYYVDRRLER DATA SEQUENCE IKEADKETYV EQHEVAVARY CDLPSKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.617 174.600 0.028 0.000 1.055 2 S CA 0.000 58.212 58.200 0.020 0.000 1.107 2 S CB 0.000 63.209 63.200 0.015 0.000 0.593 3 E N 2.238 122.453 120.200 0.025 0.000 2.194 3 E HA 0.485 4.856 4.350 0.035 0.000 0.284 3 E C 0.619 177.240 176.600 0.035 0.000 1.035 3 E CA -0.156 56.267 56.400 0.038 0.000 0.836 3 E CB 0.740 30.459 29.700 0.032 0.000 1.070 3 E HN 0.540 nan 8.360 nan 0.000 0.401 4 L N 4.098 125.345 121.223 0.039 0.000 2.354 4 L HA 0.224 4.585 4.340 0.035 0.000 0.212 4 L C 0.394 177.227 176.870 -0.063 0.000 1.091 4 L CA 0.069 54.909 54.840 0.000 0.000 0.828 4 L CB 0.149 42.224 42.059 0.026 0.000 0.973 4 L HN 0.512 nan 8.230 nan 0.000 0.461 5 I N 1.285 121.838 120.570 -0.028 0.000 2.306 5 I HA 0.176 4.367 4.170 0.035 0.000 0.288 5 I C 0.605 176.802 176.117 0.134 0.000 1.036 5 I CA 0.076 61.335 61.300 -0.068 0.000 1.221 5 I CB 0.674 38.592 38.000 -0.137 0.000 1.385 5 I HN 0.095 nan 8.210 nan 0.000 0.472 6 T N 1.285 115.897 114.554 0.097 0.000 2.893 6 T HA 0.299 4.670 4.350 0.035 0.000 0.279 6 T C 1.075 175.923 174.700 0.247 0.000 0.991 6 T CA -0.590 61.602 62.100 0.155 0.000 0.950 6 T CB 1.729 70.640 68.868 0.072 0.000 1.223 6 T HN 0.602 nan 8.240 nan 0.000 0.585 7 E N 0.549 120.864 120.200 0.191 0.000 2.153 7 E HA -0.136 4.235 4.350 0.035 0.000 0.194 7 E C -0.068 176.649 176.600 0.196 0.000 0.988 7 E CA 0.781 57.312 56.400 0.218 0.000 0.811 7 E CB 0.040 29.806 29.700 0.112 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.466 8 N N 0.490 119.280 118.700 0.150 0.000 2.314 8 N HA 0.241 5.001 4.740 0.035 0.000 0.294 8 N C -0.822 174.781 175.510 0.156 0.000 1.029 8 N CA -0.326 52.819 53.050 0.158 0.000 0.845 8 N CB 1.718 40.278 38.487 0.122 0.000 1.321 8 N HN 0.008 nan 8.380 nan 0.000 0.481 9 M N 1.108 120.844 119.600 0.228 0.000 2.518 9 M HA 0.265 4.766 4.480 0.035 0.000 0.300 9 M C -0.610 175.847 176.300 0.262 0.000 1.175 9 M CA -0.573 54.855 55.300 0.214 0.000 0.890 9 M CB 1.715 34.393 32.600 0.131 0.000 1.710 9 M HN 0.557 nan 8.290 nan 0.000 0.453 10 H N 1.397 120.528 119.070 0.103 0.000 2.502 10 H HA 0.793 5.370 4.556 0.036 0.000 0.338 10 H C -1.352 173.988 175.328 0.020 0.000 1.155 10 H CA -0.161 55.917 56.048 0.049 0.000 1.237 10 H CB 1.314 31.082 29.762 0.011 0.000 1.534 10 H HN 0.628 nan 8.280 nan 0.000 0.523 11 M N 2.694 122.034 119.600 -0.433 0.000 2.518 11 M HA 0.405 4.906 4.480 0.035 0.000 0.300 11 M C -1.161 174.949 176.300 -0.317 0.000 1.175 11 M CA -0.662 54.434 55.300 -0.340 0.000 0.890 11 M CB 2.593 34.970 32.600 -0.372 0.000 1.710 11 M HN 0.432 nan 8.290 nan 0.000 0.453 12 K N 2.340 122.577 120.400 -0.271 0.000 2.378 12 K HA 0.790 5.130 4.320 0.035 0.000 0.252 12 K C -1.741 174.657 176.600 -0.336 0.000 0.931 12 K CA -0.713 55.431 56.287 -0.239 0.000 0.794 12 K CB 3.058 35.473 32.500 -0.140 0.000 1.181 12 K HN 0.632 nan 8.250 nan 0.000 0.425 13 L N 2.269 123.285 121.223 -0.345 0.000 2.381 13 L HA 0.585 4.946 4.340 0.035 0.000 0.268 13 L C -1.819 174.758 176.870 -0.487 0.000 0.997 13 L CA -0.669 54.056 54.840 -0.191 0.000 0.818 13 L CB 1.253 43.430 42.059 0.196 0.000 1.310 13 L HN 0.565 nan 8.230 nan 0.000 0.416 14 Y N 4.829 125.207 120.300 0.131 0.000 2.350 14 Y HA 0.613 5.185 4.550 0.036 0.000 0.338 14 Y C -0.143 175.787 175.900 0.050 0.000 0.961 14 Y CA -0.591 57.562 58.100 0.090 0.000 1.100 14 Y CB 2.036 40.527 38.460 0.051 0.000 1.179 14 Y HN 0.521 nan 8.280 nan 0.000 0.454 15 M N 3.337 123.037 119.600 0.167 0.000 2.395 15 M HA 0.540 5.041 4.480 0.035 0.000 0.307 15 M C -1.652 174.622 176.300 -0.043 0.000 1.091 15 M CA -0.365 54.956 55.300 0.034 0.000 0.919 15 M CB 2.246 34.843 32.600 -0.004 0.000 1.662 15 M HN 0.861 nan 8.290 nan 0.000 0.440 16 E N 2.938 123.038 120.200 -0.166 0.000 2.293 16 E HA 0.832 5.202 4.350 0.035 0.000 0.270 16 E C -1.109 175.174 176.600 -0.527 0.000 0.879 16 E CA -0.653 55.533 56.400 -0.358 0.000 0.756 16 E CB 2.507 32.101 29.700 -0.177 0.000 1.208 16 E HN 0.950 nan 8.360 nan 0.000 0.428 17 G N 0.856 109.052 108.800 -1.006 0.000 2.341 17 G HA2 0.438 4.418 3.960 0.035 0.000 0.299 17 G HA3 0.438 4.418 3.960 0.035 0.000 0.299 17 G C -1.203 173.300 174.900 -0.662 0.000 1.274 17 G CA -0.113 44.593 45.100 -0.657 0.000 0.853 17 G HN 0.639 nan 8.290 nan 0.000 0.493 18 T N -2.829 111.661 114.554 -0.108 0.000 2.916 18 T HA 0.715 5.086 4.350 0.035 0.000 0.305 18 T C -1.357 173.448 174.700 0.176 0.000 1.119 18 T CA -0.743 61.440 62.100 0.138 0.000 1.008 18 T CB 1.955 70.901 68.868 0.129 0.000 1.129 18 T HN 1.179 nan 8.240 nan 0.000 0.480 19 V N 2.574 122.571 119.914 0.140 0.000 2.525 19 V HA 0.473 4.614 4.120 0.035 0.000 0.299 19 V C -0.226 175.835 176.094 -0.056 0.000 1.034 19 V CA -1.038 61.154 62.300 -0.180 0.000 0.863 19 V CB 1.144 32.383 31.823 -0.973 0.000 0.999 19 V HN 1.078 nan 8.190 nan 0.000 0.423 20 N N 4.759 123.476 118.700 0.029 0.000 2.714 20 N HA -0.209 4.552 4.740 0.035 0.000 0.252 20 N C 0.641 176.222 175.510 0.119 0.000 1.014 20 N CA 1.126 54.228 53.050 0.087 0.000 0.735 20 N CB -0.956 37.578 38.487 0.078 0.000 0.924 20 N HN 0.888 nan 8.380 nan 0.000 0.540 21 N N -2.286 116.487 118.700 0.121 0.000 2.828 21 N HA -0.286 4.475 4.740 0.035 0.000 0.248 21 N C -0.627 175.000 175.510 0.195 0.000 1.044 21 N CA 1.064 54.193 53.050 0.132 0.000 0.851 21 N CB -1.290 37.257 38.487 0.101 0.000 1.136 21 N HN 0.712 nan 8.380 nan 0.000 0.572 22 H N 1.043 120.218 119.070 0.176 0.000 2.556 22 H HA 0.133 4.710 4.556 0.034 0.000 0.310 22 H C -0.247 175.298 175.328 0.362 0.000 1.057 22 H CA -0.114 56.088 56.048 0.257 0.000 1.264 22 H CB 0.548 30.493 29.762 0.305 0.000 1.404 22 H HN 0.188 nan 8.280 nan 0.000 0.462 23 H N 6.445 125.394 119.070 -0.202 0.000 2.582 23 H HA 0.180 4.757 4.556 0.035 0.000 0.345 23 H C -0.976 174.349 175.328 -0.006 0.000 1.104 23 H CA -0.057 55.933 56.048 -0.097 0.000 1.390 23 H CB 0.515 30.195 29.762 -0.137 0.000 1.461 23 H HN 0.574 nan 8.280 nan 0.000 0.551 24 F N 1.200 120.794 119.950 -0.593 0.000 2.668 24 F HA 0.586 5.133 4.527 0.034 0.000 0.309 24 F C -1.876 173.715 175.800 -0.348 0.000 1.117 24 F CA -1.139 56.695 58.000 -0.276 0.000 0.951 24 F CB 1.382 40.414 39.000 0.054 0.000 1.323 24 F HN 0.299 nan 8.300 nan 0.000 0.451 25 K N 1.580 121.960 120.400 -0.033 0.000 2.469 25 K HA 0.784 5.125 4.320 0.035 0.000 0.254 25 K C -1.792 174.947 176.600 0.232 0.000 0.939 25 K CA -0.659 55.625 56.287 -0.006 0.000 0.812 25 K CB 2.406 34.907 32.500 0.001 0.000 1.301 25 K HN 0.868 nan 8.250 nan 0.000 0.433 26 C N 0.712 120.172 119.300 0.266 0.000 2.779 26 C HA 0.734 5.215 4.460 0.035 0.000 0.314 26 C C -0.224 174.923 174.990 0.261 0.000 1.231 26 C CA -0.708 58.498 59.018 0.313 0.000 1.652 26 C CB 1.710 29.757 27.740 0.511 0.000 2.198 26 C HN 0.927 nan 8.230 nan 0.000 0.483 27 T N -0.609 114.078 114.554 0.222 0.000 2.907 27 T HA 0.884 5.254 4.350 0.035 0.000 0.292 27 T C -0.627 174.153 174.700 0.133 0.000 1.043 27 T CA -0.362 61.818 62.100 0.133 0.000 1.003 27 T CB 1.681 70.602 68.868 0.089 0.000 1.084 27 T HN 1.116 nan 8.240 nan 0.000 0.483 28 S N 0.501 116.234 115.700 0.055 0.000 2.618 28 S HA 0.773 5.263 4.470 0.035 0.000 0.277 28 S C -1.677 172.900 174.600 -0.037 0.000 1.138 28 S CA -0.983 57.243 58.200 0.044 0.000 0.844 28 S CB 2.177 65.439 63.200 0.103 0.000 1.127 28 S HN 0.811 nan 8.310 nan 0.000 0.474 29 E N -0.152 120.029 120.200 -0.031 0.000 2.272 29 E HA 0.699 5.070 4.350 0.035 0.000 0.269 29 E C -0.293 176.214 176.600 -0.155 0.000 0.877 29 E CA -0.835 55.523 56.400 -0.070 0.000 0.755 29 E CB 2.086 31.825 29.700 0.064 0.000 1.192 29 E HN 0.992 nan 8.360 nan 0.000 0.422 30 G N 1.194 109.767 108.800 -0.378 0.000 2.663 30 G HA2 0.611 4.591 3.960 0.035 0.000 0.299 30 G HA3 0.611 4.591 3.960 0.035 0.000 0.299 30 G C -1.444 173.149 174.900 -0.512 0.000 1.372 30 G CA -0.762 44.133 45.100 -0.342 0.000 0.781 30 G HN 0.467 nan 8.290 nan 0.000 0.491 31 E N -1.503 118.529 120.200 -0.279 0.000 2.390 31 E HA 0.723 5.094 4.350 0.035 0.000 0.277 31 E C -0.410 176.073 176.600 -0.195 0.000 0.939 31 E CA -1.130 55.171 56.400 -0.165 0.000 0.769 31 E CB 2.280 31.991 29.700 0.018 0.000 1.251 31 E HN 1.116 nan 8.360 nan 0.000 0.450 32 G N 0.897 109.635 108.800 -0.103 0.000 2.682 32 G HA2 0.481 4.462 3.960 0.035 0.000 0.290 32 G HA3 0.481 4.462 3.960 0.035 0.000 0.290 32 G C -1.409 173.683 174.900 0.319 0.000 1.425 32 G CA -0.998 44.038 45.100 -0.106 0.000 0.807 32 G HN 0.245 nan 8.290 nan 0.000 0.482 33 K N 1.421 122.017 120.400 0.327 0.000 2.473 33 K HA 0.270 4.611 4.320 0.035 0.000 0.246 33 K C -2.088 174.715 176.600 0.339 0.000 1.011 33 K CA -1.620 54.852 56.287 0.307 0.000 0.984 33 K CB 2.808 35.431 32.500 0.204 0.000 1.250 33 K HN 0.084 nan 8.250 nan 0.000 0.454 34 P HA -0.133 nan 4.420 nan 0.000 0.218 34 P C 0.669 177.818 177.300 -0.251 0.000 1.148 34 P CA 1.277 64.257 63.100 -0.199 0.000 0.822 34 P CB 0.073 31.348 31.700 -0.709 0.000 0.784 35 Y N -0.508 119.840 120.300 0.080 0.000 2.517 35 Y HA 0.065 4.629 4.550 0.023 0.000 0.281 35 Y C 2.203 178.154 175.900 0.084 0.000 1.125 35 Y CA 0.537 58.681 58.100 0.073 0.000 1.283 35 Y CB -0.519 37.971 38.460 0.050 0.000 1.042 35 Y HN 0.021 nan 8.280 nan 0.000 0.547 36 E N -0.404 119.925 120.200 0.214 0.000 2.285 36 E HA 0.034 4.405 4.350 0.035 0.000 0.194 36 E C 1.539 178.214 176.600 0.124 0.000 0.997 36 E CA 0.596 57.089 56.400 0.155 0.000 0.845 36 E CB -0.097 29.692 29.700 0.149 0.000 0.782 36 E HN 0.496 nan 8.360 nan 0.000 0.491 37 G N 2.338 111.218 108.800 0.132 0.000 2.176 37 G HA2 -0.276 3.705 3.960 0.035 0.000 0.252 37 G HA3 -0.276 3.705 3.960 0.035 0.000 0.252 37 G C 0.265 175.216 174.900 0.084 0.000 1.024 37 G CA 0.669 45.836 45.100 0.112 0.000 0.755 37 G HN 0.337 nan 8.290 nan 0.000 0.507 38 T N -2.552 112.064 114.554 0.104 0.000 2.912 38 T HA 0.803 5.174 4.350 0.035 0.000 0.288 38 T C -0.580 174.059 174.700 -0.102 0.000 1.030 38 T CA 0.103 62.201 62.100 -0.003 0.000 1.020 38 T CB 2.483 71.418 68.868 0.111 0.000 1.056 38 T HN 1.374 nan 8.240 nan 0.000 0.480 39 Q N 0.055 119.676 119.800 -0.298 0.000 2.479 39 Q HA 0.615 4.976 4.340 0.035 0.000 0.276 39 Q C -1.804 174.045 176.000 -0.251 0.000 0.989 39 Q CA -1.003 54.563 55.803 -0.394 0.000 0.864 39 Q CB 1.667 29.974 28.738 -0.718 0.000 1.444 39 Q HN 0.608 nan 8.270 nan 0.000 0.388 40 T N 2.326 116.794 114.554 -0.144 0.000 2.893 40 T HA 0.666 5.036 4.350 0.035 0.000 0.293 40 T C -0.762 173.879 174.700 -0.098 0.000 1.027 40 T CA -0.623 61.460 62.100 -0.027 0.000 0.988 40 T CB 1.338 70.251 68.868 0.076 0.000 1.043 40 T HN 0.555 nan 8.240 nan 0.000 0.461 41 M N 2.000 121.560 119.600 -0.068 0.000 2.464 41 M HA 0.496 4.997 4.480 0.035 0.000 0.308 41 M C -0.498 175.759 176.300 -0.071 0.000 1.127 41 M CA -0.694 54.560 55.300 -0.077 0.000 0.913 41 M CB 2.571 35.139 32.600 -0.055 0.000 1.689 41 M HN 0.275 nan 8.290 nan 0.000 0.445 42 R N 2.994 123.460 120.500 -0.058 0.000 2.310 42 R HA 0.669 5.029 4.340 0.035 0.000 0.324 42 R C -1.306 174.978 176.300 -0.027 0.000 0.955 42 R CA -0.372 55.705 56.100 -0.039 0.000 0.830 42 R CB 1.200 31.495 30.300 -0.008 0.000 1.154 42 R HN 0.607 nan 8.270 nan 0.000 0.458 43 I N 2.707 123.241 120.570 -0.059 0.000 2.493 43 I HA 0.386 4.577 4.170 0.035 0.000 0.298 43 I C -0.236 175.891 176.117 0.016 0.000 0.998 43 I CA -0.757 60.516 61.300 -0.046 0.000 1.137 43 I CB 1.935 39.799 38.000 -0.227 0.000 1.310 43 I HN 0.286 nan 8.210 nan 0.000 0.445 44 K N 4.387 124.824 120.400 0.063 0.000 2.397 44 K HA 0.543 4.884 4.320 0.035 0.000 0.253 44 K C -1.309 175.313 176.600 0.037 0.000 0.932 44 K CA -0.817 55.457 56.287 -0.022 0.000 0.795 44 K CB 2.807 35.322 32.500 0.026 0.000 1.159 44 K HN 0.233 nan 8.250 nan 0.000 0.424 45 V N 3.918 123.805 119.914 -0.045 0.000 2.405 45 V HA -0.002 4.138 4.120 0.035 0.000 0.264 45 V C 1.106 177.208 176.094 0.014 0.000 1.048 45 V CA -0.074 62.262 62.300 0.059 0.000 0.966 45 V CB 0.852 32.694 31.823 0.032 0.000 1.015 45 V HN 0.754 nan 8.190 nan 0.000 0.477 46 V N 1.349 121.315 119.914 0.086 0.000 3.565 46 V HA 0.428 4.569 4.120 0.035 0.000 0.260 46 V C 0.548 176.688 176.094 0.077 0.000 1.231 46 V CA 0.570 62.912 62.300 0.070 0.000 1.100 46 V CB 0.276 32.156 31.823 0.095 0.000 0.807 46 V HN 0.789 nan 8.190 nan 0.000 0.454 47 E N -0.152 120.109 120.200 0.101 0.000 2.366 47 E HA 0.489 4.859 4.350 0.035 0.000 0.278 47 E C 0.420 177.104 176.600 0.141 0.000 0.923 47 E CA 0.011 56.472 56.400 0.102 0.000 0.761 47 E CB 1.916 31.673 29.700 0.095 0.000 1.231 47 E HN 0.622 nan 8.360 nan 0.000 0.443 48 G N 2.090 110.975 108.800 0.141 0.000 2.147 48 G HA2 -0.215 3.766 3.960 0.035 0.000 0.244 48 G HA3 -0.215 3.766 3.960 0.035 0.000 0.244 48 G C 0.295 175.393 174.900 0.331 0.000 1.005 48 G CA 0.179 45.403 45.100 0.206 0.000 0.713 48 G HN 0.673 nan 8.290 nan 0.000 0.515 49 G N -0.265 108.629 108.800 0.158 0.000 2.437 49 G HA2 0.726 4.707 3.960 0.035 0.000 0.319 49 G HA3 0.726 4.707 3.960 0.035 0.000 0.319 49 G C -1.589 173.331 174.900 0.033 0.000 1.158 49 G CA -0.822 44.313 45.100 0.059 0.000 0.899 49 G HN 0.263 nan 8.290 nan 0.000 0.502 50 P HA 0.271 nan 4.420 nan 0.000 0.275 50 P C -0.115 177.071 177.300 -0.190 0.000 1.228 50 P CA -0.531 62.511 63.100 -0.097 0.000 0.786 50 P CB 0.813 32.455 31.700 -0.097 0.000 0.927 51 L N 4.308 125.345 121.223 -0.310 0.000 2.455 51 L HA 0.133 4.494 4.340 0.035 0.000 0.272 51 L C -1.329 175.163 176.870 -0.630 0.000 1.174 51 L CA -1.147 53.303 54.840 -0.650 0.000 0.869 51 L CB 0.242 41.681 42.059 -1.033 0.000 1.130 51 L HN 0.351 nan 8.230 nan 0.000 0.474 52 P HA 0.115 nan 4.420 nan 0.000 0.249 52 P C -0.850 176.348 177.300 -0.170 0.000 1.583 52 P CA 0.113 63.010 63.100 -0.339 0.000 0.988 52 P CB -0.253 31.273 31.700 -0.289 0.000 1.530 53 F N -2.686 117.133 119.950 -0.218 0.000 2.685 53 F HA 0.795 5.342 4.527 0.034 0.000 0.315 53 F C -0.993 174.699 175.800 -0.181 0.000 1.126 53 F CA -2.366 55.505 58.000 -0.215 0.000 0.950 53 F CB 0.437 39.258 39.000 -0.298 0.000 1.360 53 F HN -0.180 nan 8.300 nan 0.000 0.469 54 A N 1.455 124.341 122.820 0.110 0.000 2.454 54 A HA 0.298 4.639 4.320 0.035 0.000 0.260 54 A C 0.454 178.120 177.584 0.137 0.000 1.106 54 A CA -0.308 51.761 52.037 0.053 0.000 0.780 54 A CB -0.492 18.523 19.000 0.025 0.000 1.044 54 A HN 0.967 nan 8.150 nan 0.000 0.498 55 F N 1.788 121.701 119.950 -0.063 0.000 2.250 55 F HA -0.205 4.342 4.527 0.033 0.000 0.301 55 F C 1.558 177.456 175.800 0.163 0.000 1.077 55 F CA 2.205 60.206 58.000 0.001 0.000 1.348 55 F CB 0.163 39.127 39.000 -0.061 0.000 1.040 55 F HN 0.711 nan 8.300 nan 0.000 0.509 56 D N 0.855 121.458 120.400 0.339 0.000 2.190 56 D HA -0.239 4.422 4.640 0.035 0.000 0.200 56 D C 2.257 178.910 176.300 0.588 0.000 0.992 56 D CA 1.851 56.103 54.000 0.419 0.000 0.854 56 D CB -0.571 40.262 40.800 0.055 0.000 0.936 56 D HN 0.597 nan 8.370 nan 0.000 0.462 57 I N -2.122 118.661 120.570 0.356 0.000 2.916 57 I HA -0.112 4.079 4.170 0.035 0.000 0.267 57 I C 1.626 177.886 176.117 0.237 0.000 1.263 57 I CA 0.887 62.404 61.300 0.361 0.000 1.471 57 I CB -0.221 37.786 38.000 0.012 0.000 1.089 57 I HN -0.100 nan 8.210 nan 0.000 0.468 58 L N 0.838 122.135 121.223 0.122 0.000 2.585 58 L HA 0.313 4.674 4.340 0.035 0.000 0.226 58 L C 2.793 179.802 176.870 0.233 0.000 1.113 58 L CA 0.439 55.308 54.840 0.049 0.000 0.876 58 L CB -0.331 41.625 42.059 -0.172 0.000 1.072 58 L HN 0.271 nan 8.230 nan 0.000 0.468 59 A N 0.788 123.813 122.820 0.342 0.000 1.933 59 A HA -0.196 4.145 4.320 0.035 0.000 0.218 59 A C 2.319 180.055 177.584 0.254 0.000 1.175 59 A CA 2.265 54.554 52.037 0.421 0.000 0.628 59 A CB -0.781 18.502 19.000 0.472 0.000 0.814 59 A HN 0.465 nan 8.150 nan 0.000 0.444 60 T N -3.549 111.027 114.554 0.037 0.000 3.160 60 T HA 0.109 4.480 4.350 0.035 0.000 0.257 60 T C 1.461 176.132 174.700 -0.049 0.000 1.147 60 T CA 1.163 63.200 62.100 -0.104 0.000 1.064 60 T CB 0.054 68.757 68.868 -0.275 0.000 0.949 60 T HN 0.209 nan 8.240 nan 0.000 0.526 61 S N 0.146 115.894 115.700 0.081 0.000 2.503 61 S HA 0.375 4.865 4.470 0.035 0.000 0.215 61 S C 0.257 174.914 174.600 0.095 0.000 1.003 61 S CA -0.469 57.839 58.200 0.179 0.000 0.910 61 S CB -0.170 63.052 63.200 0.037 0.000 0.790 61 S HN 0.498 nan 8.310 nan 0.000 0.514 67 K N 0.768 121.192 120.400 0.040 0.000 2.432 67 K HA 0.099 4.440 4.320 0.035 0.000 0.196 67 K C 1.585 178.073 176.600 -0.187 0.000 1.038 67 K CA 0.797 56.839 56.287 -0.407 0.000 0.986 67 K CB -0.530 31.119 32.500 -1.419 0.000 0.782 67 K HN 0.558 nan 8.250 nan 0.000 0.485 68 T N 0.687 115.355 114.554 0.190 0.000 2.962 68 T HA -0.034 4.337 4.350 0.035 0.000 0.270 68 T C 0.487 175.053 174.700 -0.223 0.000 1.088 68 T CA 0.773 62.910 62.100 0.062 0.000 1.127 68 T CB -0.172 68.716 68.868 0.032 0.000 0.883 68 T HN 0.073 nan 8.240 nan 0.000 0.493 69 F N 1.512 121.483 119.950 0.033 0.000 2.753 69 F HA 0.464 5.007 4.527 0.025 0.000 0.314 69 F C 0.037 175.819 175.800 -0.030 0.000 1.215 69 F CA -0.809 57.183 58.000 -0.014 0.000 1.243 69 F CB -0.384 38.614 39.000 -0.003 0.000 1.400 69 F HN 0.007 nan 8.300 nan 0.000 0.548 70 I N 0.643 121.275 120.570 0.104 0.000 2.406 70 I HA 0.207 4.398 4.170 0.035 0.000 0.290 70 I C 0.004 176.195 176.117 0.123 0.000 0.999 70 I CA -1.051 60.297 61.300 0.080 0.000 1.124 70 I CB 1.407 39.435 38.000 0.047 0.000 1.289 70 I HN 0.016 nan 8.210 nan 0.000 0.441 71 N N 5.157 123.896 118.700 0.064 0.000 2.406 71 N HA 0.003 4.764 4.740 0.035 0.000 0.269 71 N C -0.580 174.949 175.510 0.032 0.000 1.210 71 N CA 0.131 53.231 53.050 0.084 0.000 0.966 71 N CB -0.071 38.460 38.487 0.073 0.000 1.293 71 N HN 0.388 nan 8.380 nan 0.000 0.491 72 H N 1.135 120.214 119.070 0.015 0.000 2.934 72 H HA 0.149 4.731 4.556 0.043 0.000 0.273 72 H C 0.663 175.964 175.328 -0.044 0.000 1.121 72 H CA -0.101 55.919 56.048 -0.045 0.000 1.451 72 H CB 0.350 30.064 29.762 -0.080 0.000 1.469 72 H HN 0.499 nan 8.280 nan 0.000 0.476 73 T N 0.130 114.668 114.554 -0.027 0.000 2.849 73 T HA 0.156 4.527 4.350 0.035 0.000 0.276 73 T C 0.528 175.205 174.700 -0.038 0.000 0.971 73 T CA -0.999 61.097 62.100 -0.007 0.000 0.949 73 T CB 0.855 69.720 68.868 -0.005 0.000 1.093 73 T HN 0.777 nan 8.240 nan 0.000 0.545 74 Q N -0.458 119.354 119.800 0.020 0.000 2.461 74 Q HA -0.210 4.151 4.340 0.035 0.000 0.264 74 Q C 1.003 177.059 176.000 0.093 0.000 1.085 74 Q CA 0.681 56.529 55.803 0.076 0.000 1.006 74 Q CB -2.311 26.511 28.738 0.140 0.000 1.437 74 Q HN 1.677 nan 8.270 nan 0.000 0.514 75 G N 0.189 109.019 108.800 0.050 0.000 2.258 75 G HA2 -0.316 3.665 3.960 0.035 0.000 0.274 75 G HA3 -0.316 3.665 3.960 0.035 0.000 0.274 75 G C 0.225 175.140 174.900 0.025 0.000 1.021 75 G CA 0.470 45.599 45.100 0.048 0.000 0.798 75 G HN 0.524 nan 8.290 nan 0.000 0.507 76 I N 1.440 121.968 120.570 -0.071 0.000 2.662 76 I HA 0.140 4.331 4.170 0.035 0.000 0.285 76 I C -1.452 174.581 176.117 -0.139 0.000 1.161 76 I CA -1.578 59.602 61.300 -0.199 0.000 1.415 76 I CB 0.614 38.280 38.000 -0.557 0.000 1.385 76 I HN -0.064 nan 8.210 nan 0.000 0.552 77 P HA -0.049 nan 4.420 nan 0.000 0.264 77 P C -0.744 176.411 177.300 -0.242 0.000 1.193 77 P CA 0.040 63.067 63.100 -0.122 0.000 0.763 77 P CB 0.384 32.048 31.700 -0.060 0.000 0.810 78 D N 2.879 123.097 120.400 -0.304 0.000 2.467 78 D HA 0.075 4.736 4.640 0.035 0.000 0.220 78 D C 0.555 176.655 176.300 -0.333 0.000 1.103 78 D CA -0.508 53.158 54.000 -0.556 0.000 0.886 78 D CB -0.035 40.456 40.800 -0.515 0.000 1.025 78 D HN 0.193 nan 8.370 nan 0.000 0.514 79 F N 3.510 123.108 119.950 -0.586 0.000 2.171 79 F HA -0.135 4.411 4.527 0.032 0.000 0.300 79 F C 1.121 176.484 175.800 -0.730 0.000 1.090 79 F CA 1.454 59.043 58.000 -0.685 0.000 1.293 79 F CB -0.019 38.417 39.000 -0.940 0.000 1.013 79 F HN 0.312 nan 8.300 nan 0.000 0.486 80 F N 0.403 120.220 119.950 -0.222 0.000 2.118 80 F HA -0.046 4.500 4.527 0.031 0.000 0.293 80 F C 2.374 178.153 175.800 -0.035 0.000 1.102 80 F CA 1.183 58.962 58.000 -0.369 0.000 1.247 80 F CB -0.795 37.959 39.000 -0.411 0.000 1.017 80 F HN -0.301 nan 8.300 nan 0.000 0.475 81 K N 0.260 120.758 120.400 0.164 0.000 2.097 81 K HA -0.187 4.154 4.320 0.035 0.000 0.206 81 K C 1.973 178.680 176.600 0.178 0.000 1.049 81 K CA 1.310 57.738 56.287 0.235 0.000 0.933 81 K CB -0.363 32.166 32.500 0.048 0.000 0.717 81 K HN 0.376 nan 8.250 nan 0.000 0.442 82 Q N 0.122 119.904 119.800 -0.029 0.000 2.364 82 Q HA -0.069 4.292 4.340 0.035 0.000 0.209 82 Q C 1.769 177.685 176.000 -0.139 0.000 0.977 82 Q CA 0.870 56.624 55.803 -0.081 0.000 0.885 82 Q CB 0.116 28.757 28.738 -0.162 0.000 0.941 82 Q HN 0.158 nan 8.270 nan 0.000 0.464 83 S N -0.087 115.461 115.700 -0.253 0.000 2.481 83 S HA 0.009 4.500 4.470 0.035 0.000 0.231 83 S C 0.162 174.541 174.600 -0.368 0.000 0.996 83 S CA 0.291 58.260 58.200 -0.385 0.000 0.942 83 S CB 0.039 62.973 63.200 -0.442 0.000 0.768 83 S HN 0.176 nan 8.310 nan 0.000 0.520 84 F N 2.052 122.019 119.950 0.029 0.000 2.389 84 F HA 0.268 4.814 4.527 0.032 0.000 0.337 84 F C -1.007 174.797 175.800 0.007 0.000 1.112 84 F CA -2.134 55.885 58.000 0.030 0.000 1.192 84 F CB 0.327 39.352 39.000 0.043 0.000 1.185 84 F HN -0.066 nan 8.300 nan 0.000 0.552 85 P HA -0.051 nan 4.420 nan 0.000 0.231 85 P C 0.613 178.006 177.300 0.155 0.000 1.168 85 P CA 0.996 64.233 63.100 0.229 0.000 0.779 85 P CB 0.257 32.032 31.700 0.125 0.000 0.844 86 E N 0.348 120.560 120.200 0.018 0.000 2.110 86 E HA 0.119 4.490 4.350 0.035 0.000 0.193 86 E C 1.424 177.964 176.600 -0.100 0.000 0.988 86 E CA 1.349 57.729 56.400 -0.034 0.000 0.804 86 E CB -0.739 28.925 29.700 -0.060 0.000 0.745 86 E HN 0.338 nan 8.360 nan 0.000 0.458 87 G N -0.575 108.030 108.800 -0.325 0.000 2.587 87 G HA2 -0.061 3.919 3.960 0.035 0.000 0.212 87 G HA3 -0.061 3.919 3.960 0.035 0.000 0.212 87 G C -0.452 174.275 174.900 -0.289 0.000 1.327 87 G CA -0.442 44.318 45.100 -0.565 0.000 0.898 87 G HN 0.385 nan 8.290 nan 0.000 0.551 88 F N -2.445 117.404 119.950 -0.167 0.000 2.745 88 F HA 0.901 5.450 4.527 0.036 0.000 0.316 88 F C 0.028 175.884 175.800 0.094 0.000 1.155 88 F CA -0.288 57.700 58.000 -0.021 0.000 0.937 88 F CB 1.374 40.410 39.000 0.060 0.000 1.361 88 F HN 1.297 nan 8.300 nan 0.000 0.472 89 T N -1.360 113.448 114.554 0.423 0.000 2.916 89 T HA 0.705 5.076 4.350 0.035 0.000 0.292 89 T C -1.566 173.444 174.700 0.517 0.000 1.055 89 T CA -0.637 61.615 62.100 0.253 0.000 1.009 89 T CB 2.231 71.148 68.868 0.082 0.000 1.118 89 T HN 1.250 nan 8.240 nan 0.000 0.497 90 W N 0.298 121.742 121.300 0.239 0.000 3.032 90 W HA 0.802 5.486 4.660 0.040 0.000 0.335 90 W C -1.755 174.744 176.519 -0.032 0.000 1.154 90 W CA -0.990 56.414 57.345 0.098 0.000 1.204 90 W CB 1.194 30.743 29.460 0.148 0.000 1.416 90 W HN 0.609 nan 8.180 nan 0.000 0.521 91 E N 2.308 122.647 120.200 0.232 0.000 2.272 91 E HA 0.548 4.919 4.350 0.035 0.000 0.269 91 E C -1.103 175.588 176.600 0.153 0.000 0.877 91 E CA -0.829 55.656 56.400 0.142 0.000 0.755 91 E CB 3.054 32.769 29.700 0.025 0.000 1.192 91 E HN 0.453 nan 8.360 nan 0.000 0.422 92 R N 1.626 122.246 120.500 0.200 0.000 2.651 92 R HA 0.715 5.075 4.340 0.035 0.000 0.278 92 R C -1.747 174.599 176.300 0.076 0.000 1.010 92 R CA -0.895 55.267 56.100 0.103 0.000 0.896 92 R CB 1.916 32.286 30.300 0.116 0.000 1.211 92 R HN 0.405 nan 8.270 nan 0.000 0.456 93 V N 3.577 123.506 119.914 0.025 0.000 2.378 93 V HA 0.478 4.619 4.120 0.035 0.000 0.288 93 V C -1.112 174.992 176.094 0.018 0.000 1.016 93 V CA -0.086 62.234 62.300 0.033 0.000 0.840 93 V CB 1.833 33.667 31.823 0.017 0.000 0.994 93 V HN 0.850 nan 8.190 nan 0.000 0.431 94 T N 5.255 119.843 114.554 0.057 0.000 2.749 94 T HA 0.398 4.769 4.350 0.035 0.000 0.287 94 T C -0.034 174.703 174.700 0.061 0.000 0.970 94 T CA -0.055 62.060 62.100 0.025 0.000 0.980 94 T CB 0.951 69.869 68.868 0.084 0.000 0.924 94 T HN 0.763 nan 8.240 nan 0.000 0.456 95 T N 4.358 118.893 114.554 -0.032 0.000 2.801 95 T HA 0.366 4.736 4.350 0.035 0.000 0.306 95 T C -0.460 174.210 174.700 -0.051 0.000 1.020 95 T CA -0.421 61.679 62.100 0.001 0.000 0.948 95 T CB -0.054 68.804 68.868 -0.015 0.000 0.962 95 T HN 0.367 nan 8.240 nan 0.000 0.465 96 Y N 1.606 121.884 120.300 -0.036 0.000 2.336 96 Y HA 0.122 4.694 4.550 0.036 0.000 0.331 96 Y C 1.821 177.709 175.900 -0.021 0.000 1.211 96 Y CA -0.449 57.653 58.100 0.003 0.000 1.346 96 Y CB 0.590 39.039 38.460 -0.017 0.000 1.271 96 Y HN 0.671 nan 8.280 nan 0.000 0.538 97 E N 0.630 120.906 120.200 0.128 0.000 2.418 97 E HA -0.153 4.218 4.350 0.035 0.000 0.197 97 E C 0.494 177.133 176.600 0.066 0.000 1.026 97 E CA 0.977 57.420 56.400 0.071 0.000 0.862 97 E CB 0.060 29.795 29.700 0.059 0.000 0.799 97 E HN 0.679 nan 8.360 nan 0.000 0.518 98 D N -1.140 119.314 120.400 0.090 0.000 2.342 98 D HA 0.057 4.718 4.640 0.035 0.000 0.221 98 D C 1.203 177.494 176.300 -0.015 0.000 1.101 98 D CA 0.544 54.569 54.000 0.042 0.000 0.837 98 D CB 0.466 41.299 40.800 0.054 0.000 0.938 98 D HN 0.144 nan 8.370 nan 0.000 0.508 99 G N -0.667 108.114 108.800 -0.031 0.000 2.213 99 G HA2 -0.166 3.815 3.960 0.035 0.000 0.226 99 G HA3 -0.166 3.815 3.960 0.035 0.000 0.226 99 G C 0.735 175.496 174.900 -0.232 0.000 0.992 99 G CA -0.119 44.929 45.100 -0.087 0.000 0.632 99 G HN 0.767 nan 8.290 nan 0.000 0.511 100 G N -0.416 108.116 108.800 -0.446 0.000 2.321 100 G HA2 0.506 4.487 3.960 0.035 0.000 0.237 100 G HA3 0.506 4.487 3.960 0.035 0.000 0.237 100 G C -0.181 174.324 174.900 -0.658 0.000 1.282 100 G CA 0.780 45.126 45.100 -1.256 0.000 0.886 100 G HN 1.153 nan 8.290 nan 0.000 0.528 101 V N 3.526 123.108 119.914 -0.553 0.000 2.577 101 V HA 0.453 4.594 4.120 0.035 0.000 0.303 101 V C -0.228 175.940 176.094 0.123 0.000 1.042 101 V CA -0.648 61.606 62.300 -0.077 0.000 0.872 101 V CB 1.729 33.526 31.823 -0.043 0.000 0.998 101 V HN 0.717 nan 8.190 nan 0.000 0.423 102 L N 5.472 126.858 121.223 0.272 0.000 2.343 102 L HA 0.792 5.153 4.340 0.035 0.000 0.278 102 L C 0.111 177.094 176.870 0.188 0.000 0.996 102 L CA 0.042 55.061 54.840 0.299 0.000 0.831 102 L CB 2.056 44.372 42.059 0.429 0.000 1.232 102 L HN 0.855 nan 8.230 nan 0.000 0.413 103 T N 1.955 116.590 114.554 0.135 0.000 2.855 103 T HA 0.918 5.289 4.350 0.035 0.000 0.281 103 T C -0.409 174.346 174.700 0.093 0.000 1.007 103 T CA -0.546 61.614 62.100 0.099 0.000 1.009 103 T CB 1.971 70.876 68.868 0.061 0.000 0.983 103 T HN 0.766 nan 8.240 nan 0.000 0.455 104 A N 2.218 125.102 122.820 0.106 0.000 2.520 104 A HA 0.872 5.213 4.320 0.035 0.000 0.298 104 A C -0.122 177.433 177.584 -0.049 0.000 1.051 104 A CA -0.938 51.141 52.037 0.069 0.000 0.690 104 A CB 1.604 20.744 19.000 0.235 0.000 1.281 104 A HN 1.374 nan 8.150 nan 0.000 0.402 105 T N -0.506 113.892 114.554 -0.259 0.000 2.912 105 T HA 0.778 5.149 4.350 0.035 0.000 0.299 105 T C -0.993 173.329 174.700 -0.631 0.000 1.052 105 T CA -0.682 61.189 62.100 -0.381 0.000 0.996 105 T CB 2.005 70.756 68.868 -0.195 0.000 1.070 105 T HN 0.784 nan 8.240 nan 0.000 0.465 106 Q N 1.301 120.587 119.800 -0.857 0.000 2.345 106 Q HA 0.395 4.756 4.340 0.035 0.000 0.275 106 Q C -2.154 173.524 176.000 -0.538 0.000 1.063 106 Q CA -0.419 54.831 55.803 -0.923 0.000 0.819 106 Q CB 2.942 30.535 28.738 -1.910 0.000 1.356 106 Q HN 0.965 nan 8.270 nan 0.000 0.418 107 D N 0.704 120.916 120.400 -0.313 0.000 2.278 107 D HA 0.478 5.138 4.640 0.035 0.000 0.245 107 D C -1.315 174.914 176.300 -0.119 0.000 1.052 107 D CA -0.010 53.883 54.000 -0.178 0.000 0.834 107 D CB 1.427 42.170 40.800 -0.095 0.000 1.194 107 D HN 0.259 nan 8.370 nan 0.000 0.481 108 T N 2.226 116.656 114.554 -0.206 0.000 2.786 108 T HA 0.573 4.944 4.350 0.035 0.000 0.283 108 T C -0.606 174.037 174.700 -0.095 0.000 0.992 108 T CA -0.728 61.282 62.100 -0.150 0.000 0.954 108 T CB 1.099 69.567 68.868 -0.666 0.000 0.934 108 T HN 0.414 nan 8.240 nan 0.000 0.440 109 S N 2.809 118.573 115.700 0.107 0.000 2.704 109 S HA 0.871 5.361 4.470 0.035 0.000 0.296 109 S C -1.379 173.360 174.600 0.232 0.000 1.138 109 S CA -1.008 57.282 58.200 0.149 0.000 0.875 109 S CB 1.670 64.919 63.200 0.082 0.000 1.151 109 S HN 0.492 nan 8.310 nan 0.000 0.500 110 L N 0.862 122.217 121.223 0.220 0.000 2.406 110 L HA 0.594 4.954 4.340 0.035 0.000 0.272 110 L C -1.333 175.586 176.870 0.081 0.000 0.980 110 L CA -0.073 54.839 54.840 0.120 0.000 0.831 110 L CB 1.537 43.649 42.059 0.089 0.000 1.253 110 L HN 0.890 nan 8.230 nan 0.000 0.406 111 Q N 4.355 124.185 119.800 0.050 0.000 2.275 111 Q HA 0.380 4.741 4.340 0.035 0.000 0.266 111 Q C -1.090 174.928 176.000 0.030 0.000 1.002 111 Q CA -0.698 55.131 55.803 0.044 0.000 0.761 111 Q CB 1.889 30.658 28.738 0.051 0.000 1.255 111 Q HN 0.675 nan 8.270 nan 0.000 0.446 112 D N 1.727 122.142 120.400 0.024 0.000 2.772 112 D HA -0.206 4.455 4.640 0.035 0.000 0.233 112 D C 0.810 177.116 176.300 0.010 0.000 1.143 112 D CA 1.752 55.762 54.000 0.016 0.000 0.700 112 D CB -0.951 39.859 40.800 0.016 0.000 1.076 112 D HN 1.145 nan 8.370 nan 0.000 0.430 113 G N -1.033 107.769 108.800 0.004 0.000 2.184 113 G HA2 -0.367 3.614 3.960 0.035 0.000 0.264 113 G HA3 -0.367 3.614 3.960 0.035 0.000 0.264 113 G C 0.535 175.433 174.900 -0.004 0.000 0.975 113 G CA 0.540 45.636 45.100 -0.006 0.000 0.642 113 G HN 0.780 nan 8.290 nan 0.000 0.536 114 C N 1.199 120.504 119.300 0.007 0.000 2.382 114 C HA 0.755 5.236 4.460 0.035 0.000 0.327 114 C C 0.959 175.940 174.990 -0.014 0.000 1.250 114 C CA -1.222 57.812 59.018 0.027 0.000 1.707 114 C CB 0.105 27.880 27.740 0.058 0.000 2.272 114 C HN 0.421 nan 8.230 nan 0.000 0.506 115 L N 6.569 127.760 121.223 -0.053 0.000 2.367 115 L HA 0.429 4.790 4.340 0.035 0.000 0.275 115 L C -0.091 176.643 176.870 -0.227 0.000 1.129 115 L CA 0.087 54.857 54.840 -0.117 0.000 0.839 115 L CB 0.452 42.442 42.059 -0.114 0.000 1.133 115 L HN 0.489 nan 8.230 nan 0.000 0.453 116 I N 3.784 124.287 120.570 -0.111 0.000 2.410 116 I HA 0.295 4.486 4.170 0.035 0.000 0.286 116 I C -0.703 175.492 176.117 0.130 0.000 1.009 116 I CA -0.565 60.711 61.300 -0.040 0.000 1.111 116 I CB 1.258 39.319 38.000 0.101 0.000 1.262 116 I HN 0.320 nan 8.210 nan 0.000 0.443 117 Y N 4.279 124.634 120.300 0.091 0.000 2.341 117 Y HA 0.437 5.006 4.550 0.033 0.000 0.337 117 Y C 0.573 176.528 175.900 0.092 0.000 1.014 117 Y CA -1.370 56.770 58.100 0.066 0.000 1.111 117 Y CB 1.201 39.713 38.460 0.087 0.000 1.194 117 Y HN 0.449 nan 8.280 nan 0.000 0.462 118 N N 2.403 121.216 118.700 0.189 0.000 2.448 118 N HA 0.509 5.270 4.740 0.035 0.000 0.279 118 N C -1.917 173.564 175.510 -0.048 0.000 1.025 118 N CA -0.209 52.908 53.050 0.112 0.000 0.898 118 N CB 1.810 40.345 38.487 0.080 0.000 1.303 118 N HN 0.378 nan 8.380 nan 0.000 0.495 119 V N 2.779 122.660 119.914 -0.055 0.000 2.495 119 V HA 0.499 4.639 4.120 0.035 0.000 0.298 119 V C -0.141 175.864 176.094 -0.147 0.000 1.031 119 V CA -0.785 61.410 62.300 -0.175 0.000 0.871 119 V CB 1.849 33.565 31.823 -0.178 0.000 0.988 119 V HN 0.424 nan 8.190 nan 0.000 0.432 120 K N 4.574 124.868 120.400 -0.176 0.000 2.292 120 K HA 0.717 5.058 4.320 0.035 0.000 0.257 120 K C -1.405 175.132 176.600 -0.106 0.000 0.940 120 K CA -0.656 55.550 56.287 -0.135 0.000 0.811 120 K CB 2.048 34.478 32.500 -0.116 0.000 1.120 120 K HN 0.401 nan 8.250 nan 0.000 0.428 121 I N 2.631 123.148 120.570 -0.089 0.000 2.509 121 I HA 0.410 4.601 4.170 0.035 0.000 0.293 121 I C -0.601 175.519 176.117 0.006 0.000 1.020 121 I CA -0.866 60.431 61.300 -0.004 0.000 1.088 121 I CB 1.577 39.633 38.000 0.093 0.000 1.267 121 I HN 0.488 nan 8.210 nan 0.000 0.430 122 R N 4.106 124.633 120.500 0.044 0.000 2.473 122 R HA 0.691 5.052 4.340 0.035 0.000 0.303 122 R C -0.877 175.483 176.300 0.100 0.000 1.002 122 R CA -0.690 55.443 56.100 0.055 0.000 0.884 122 R CB 1.323 31.645 30.300 0.036 0.000 1.173 122 R HN 0.777 nan 8.270 nan 0.000 0.464 123 G N 2.816 111.683 108.800 0.111 0.000 2.417 123 G HA2 0.553 4.534 3.960 0.035 0.000 0.320 123 G HA3 0.553 4.534 3.960 0.035 0.000 0.320 123 G C -0.919 174.127 174.900 0.242 0.000 1.204 123 G CA -0.289 44.957 45.100 0.243 0.000 0.923 123 G HN 0.566 nan 8.290 nan 0.000 0.466 124 V N 0.245 120.294 119.914 0.224 0.000 3.001 124 V HA 0.682 4.823 4.120 0.035 0.000 0.314 124 V C 0.328 176.429 176.094 0.011 0.000 1.099 124 V CA -1.236 61.137 62.300 0.122 0.000 0.989 124 V CB 1.487 33.343 31.823 0.054 0.000 1.040 124 V HN 0.880 nan 8.190 nan 0.000 0.434 125 N N -0.238 118.473 118.700 0.018 0.000 2.741 125 N HA -0.187 4.574 4.740 0.035 0.000 0.250 125 N C -0.759 174.652 175.510 -0.164 0.000 1.115 125 N CA 1.013 54.023 53.050 -0.066 0.000 0.724 125 N CB -1.674 36.753 38.487 -0.101 0.000 1.090 125 N HN 0.699 nan 8.380 nan 0.000 0.558 126 F N 1.235 121.146 119.950 -0.065 0.000 2.504 126 F HA 0.222 4.769 4.527 0.034 0.000 0.369 126 F C -1.391 174.378 175.800 -0.051 0.000 1.082 126 F CA -1.760 56.184 58.000 -0.094 0.000 1.216 126 F CB 0.337 39.241 39.000 -0.160 0.000 1.108 126 F HN -0.105 nan 8.300 nan 0.000 0.554 127 P HA -0.023 nan 4.420 nan 0.000 0.264 127 P C 0.481 177.821 177.300 0.068 0.000 1.193 127 P CA 0.108 63.237 63.100 0.048 0.000 0.763 127 P CB 0.872 32.590 31.700 0.029 0.000 0.810 128 S N 2.214 117.946 115.700 0.053 0.000 2.447 128 S HA -0.153 4.338 4.470 0.035 0.000 0.233 128 S C 0.867 175.491 174.600 0.040 0.000 1.006 128 S CA 1.139 59.370 58.200 0.051 0.000 0.957 128 S CB -0.933 62.293 63.200 0.042 0.000 0.773 128 S HN 0.487 nan 8.310 nan 0.000 0.507 129 N N 1.230 119.950 118.700 0.033 0.000 2.238 129 N HA 0.359 5.120 4.740 0.035 0.000 0.222 129 N C 0.541 176.067 175.510 0.026 0.000 1.133 129 N CA 0.085 53.150 53.050 0.025 0.000 0.854 129 N CB 0.741 39.239 38.487 0.018 0.000 1.041 129 N HN 0.471 nan 8.380 nan 0.000 0.510 130 G N 1.214 110.037 108.800 0.038 0.000 2.616 130 G HA2 0.157 4.138 3.960 0.035 0.000 0.268 130 G HA3 0.157 4.138 3.960 0.035 0.000 0.268 130 G C -1.345 173.575 174.900 0.033 0.000 1.213 130 G CA -0.974 44.150 45.100 0.041 0.000 0.926 130 G HN -0.083 nan 8.290 nan 0.000 0.523 131 P HA -0.077 nan 4.420 nan 0.000 0.219 131 P C 1.991 179.293 177.300 0.002 0.000 1.150 131 P CA 0.430 63.535 63.100 0.007 0.000 0.814 131 P CB 0.111 31.811 31.700 -0.000 0.000 0.787 132 V N 0.058 119.982 119.914 0.017 0.000 2.261 132 V HA -0.211 3.930 4.120 0.035 0.000 0.246 132 V C 2.545 178.637 176.094 -0.003 0.000 1.047 132 V CA 1.824 64.114 62.300 -0.018 0.000 1.015 132 V CB -1.070 30.709 31.823 -0.073 0.000 0.642 132 V HN 0.041 nan 8.190 nan 0.000 0.446 133 M N -0.736 118.877 119.600 0.022 0.000 2.492 133 M HA 0.007 4.508 4.480 0.035 0.000 0.262 133 M C 1.729 178.040 176.300 0.017 0.000 1.090 133 M CA 1.106 56.427 55.300 0.034 0.000 1.110 133 M CB -0.801 31.831 32.600 0.052 0.000 1.407 133 M HN 0.341 nan 8.290 nan 0.000 0.470 134 Q N 0.466 120.270 119.800 0.007 0.000 2.280 134 Q HA 0.146 4.507 4.340 0.035 0.000 0.201 134 Q C -0.148 175.840 176.000 -0.021 0.000 0.890 134 Q CA -0.003 55.796 55.803 -0.007 0.000 0.947 134 Q CB 0.258 28.994 28.738 -0.003 0.000 1.081 134 Q HN 0.430 nan 8.270 nan 0.000 0.502 135 K N 1.169 121.556 120.400 -0.023 0.000 3.419 135 K HA -0.151 4.190 4.320 0.035 0.000 0.272 135 K C -0.105 176.471 176.600 -0.040 0.000 0.973 135 K CA 0.347 56.612 56.287 -0.037 0.000 0.749 135 K CB -0.536 31.931 32.500 -0.055 0.000 1.403 135 K HN 0.001 nan 8.250 nan 0.000 0.456 136 K N 0.428 120.805 120.400 -0.038 0.000 2.726 136 K HA 0.056 4.397 4.320 0.035 0.000 0.209 136 K C 0.393 176.954 176.600 -0.065 0.000 1.082 136 K CA 0.159 56.419 56.287 -0.045 0.000 1.081 136 K CB 0.938 33.417 32.500 -0.034 0.000 0.830 136 K HN 0.503 nan 8.250 nan 0.000 0.470 137 T N -2.225 112.283 114.554 -0.076 0.000 2.945 137 T HA 0.624 4.995 4.350 0.035 0.000 0.286 137 T C 0.507 175.135 174.700 -0.120 0.000 1.025 137 T CA -0.749 61.279 62.100 -0.119 0.000 1.039 137 T CB 1.343 70.121 68.868 -0.150 0.000 1.068 137 T HN 0.090 nan 8.240 nan 0.000 0.497 138 L N 1.548 122.677 121.223 -0.157 0.000 3.291 138 L HA 0.567 4.928 4.340 0.035 0.000 0.307 138 L C 0.997 177.786 176.870 -0.134 0.000 1.303 138 L CA -0.477 54.290 54.840 -0.122 0.000 0.949 138 L CB -0.105 41.893 42.059 -0.103 0.000 1.375 138 L HN 1.312 nan 8.230 nan 0.000 0.596 139 G N -0.600 108.071 108.800 -0.215 0.000 2.710 139 G HA2 -0.216 3.765 3.960 0.035 0.000 0.668 139 G HA3 -0.216 3.765 3.960 0.035 0.000 0.668 139 G C -1.325 173.394 174.900 -0.301 0.000 1.320 139 G CA -0.834 44.149 45.100 -0.195 0.000 0.860 139 G HN 0.134 nan 8.290 nan 0.000 0.538 140 W N 0.894 122.252 121.300 0.098 0.000 2.469 140 W HA 0.599 5.279 4.660 0.034 0.000 0.320 140 W C 0.651 177.225 176.519 0.092 0.000 1.086 140 W CA -0.718 56.688 57.345 0.101 0.000 1.211 140 W CB 1.165 30.678 29.460 0.089 0.000 1.298 140 W HN 0.514 nan 8.180 nan 0.000 0.525 141 E N 1.637 122.050 120.200 0.354 0.000 2.404 141 E HA 0.254 4.625 4.350 0.035 0.000 0.261 141 E C 0.382 177.105 176.600 0.205 0.000 1.074 141 E CA -0.093 56.450 56.400 0.237 0.000 0.917 141 E CB 0.442 30.244 29.700 0.170 0.000 0.965 141 E HN 0.517 nan 8.360 nan 0.000 0.433 142 A N 1.960 124.857 122.820 0.129 0.000 2.507 142 A HA 0.270 4.611 4.320 0.035 0.000 0.235 142 A C 0.397 178.017 177.584 0.060 0.000 1.070 142 A CA 0.492 52.580 52.037 0.084 0.000 0.768 142 A CB 0.076 19.111 19.000 0.059 0.000 1.011 142 A HN 0.645 nan 8.150 nan 0.000 0.502 143 S N -0.383 115.331 115.700 0.024 0.000 2.596 143 S HA 0.762 5.253 4.470 0.035 0.000 0.270 143 S C -0.711 173.880 174.600 -0.014 0.000 1.155 143 S CA -0.490 57.710 58.200 0.001 0.000 0.827 143 S CB 1.629 64.814 63.200 -0.025 0.000 1.130 143 S HN 0.860 nan 8.310 nan 0.000 0.467 144 T N 1.476 116.023 114.554 -0.011 0.000 2.809 144 T HA 0.500 4.871 4.350 0.035 0.000 0.284 144 T C -1.014 173.688 174.700 0.004 0.000 0.992 144 T CA -0.438 61.667 62.100 0.008 0.000 0.957 144 T CB 1.303 70.188 68.868 0.028 0.000 0.942 144 T HN 0.706 nan 8.240 nan 0.000 0.439 145 E N 3.712 123.901 120.200 -0.018 0.000 2.197 145 E HA 0.458 4.829 4.350 0.035 0.000 0.281 145 E C -0.676 175.898 176.600 -0.044 0.000 0.995 145 E CA -0.631 55.742 56.400 -0.046 0.000 0.808 145 E CB 1.040 30.678 29.700 -0.103 0.000 1.093 145 E HN 0.545 nan 8.360 nan 0.000 0.394 146 M N 5.557 125.142 119.600 -0.025 0.000 2.157 146 M HA 0.305 4.806 4.480 0.035 0.000 0.354 146 M C -1.775 174.414 176.300 -0.184 0.000 1.170 146 M CA -0.622 54.595 55.300 -0.137 0.000 1.060 146 M CB 0.476 33.093 32.600 0.028 0.000 1.615 146 M HN 0.484 nan 8.290 nan 0.000 0.460 147 L N 6.668 127.622 121.223 -0.448 0.000 2.329 147 L HA 0.627 4.988 4.340 0.035 0.000 0.279 147 L C -1.247 175.495 176.870 -0.214 0.000 1.014 147 L CA -0.483 54.104 54.840 -0.422 0.000 0.814 147 L CB 1.748 43.341 42.059 -0.777 0.000 1.257 147 L HN 0.657 nan 8.230 nan 0.000 0.424 148 Y N 1.554 121.712 120.300 -0.236 0.000 2.544 148 Y HA 0.773 5.342 4.550 0.032 0.000 0.342 148 Y C -3.029 172.800 175.900 -0.119 0.000 1.062 148 Y CA -3.369 54.644 58.100 -0.146 0.000 1.023 148 Y CB 0.827 39.219 38.460 -0.113 0.000 1.308 148 Y HN 0.314 nan 8.280 nan 0.000 0.457 149 P HA 0.491 nan 4.420 nan 0.000 0.275 149 P C -1.005 176.276 177.300 -0.031 0.000 1.227 149 P CA 0.065 63.111 63.100 -0.091 0.000 0.781 149 P CB 1.511 33.200 31.700 -0.019 0.000 0.906 150 A N 2.093 124.856 122.820 -0.094 0.000 2.491 150 A HA 0.457 4.798 4.320 0.035 0.000 0.293 150 A C -0.248 177.315 177.584 -0.034 0.000 1.047 150 A CA -0.365 51.654 52.037 -0.031 0.000 0.735 150 A CB 0.563 19.539 19.000 -0.040 0.000 1.281 150 A HN 0.490 nan 8.150 nan 0.000 0.398 151 D N 1.507 121.907 120.400 -0.000 0.000 2.689 151 D HA -0.131 4.529 4.640 0.035 0.000 0.237 151 D C 1.340 177.649 176.300 0.015 0.000 1.148 151 D CA 2.986 56.990 54.000 0.008 0.000 0.656 151 D CB -0.987 39.816 40.800 0.006 0.000 1.050 151 D HN 2.307 nan 8.370 nan 0.000 0.426 152 G N -2.115 106.698 108.800 0.021 0.000 2.184 152 G HA2 -0.157 3.824 3.960 0.035 0.000 0.264 152 G HA3 -0.157 3.824 3.960 0.035 0.000 0.264 152 G C 0.722 175.680 174.900 0.097 0.000 0.975 152 G CA 0.764 45.897 45.100 0.054 0.000 0.642 152 G HN 1.093 nan 8.290 nan 0.000 0.536 153 G N -1.346 107.462 108.800 0.014 0.000 3.211 153 G HA2 0.751 4.731 3.960 0.035 0.000 0.262 153 G HA3 0.751 4.731 3.960 0.035 0.000 0.262 153 G C -0.764 173.925 174.900 -0.351 0.000 1.352 153 G CA -0.999 44.067 45.100 -0.055 0.000 1.004 153 G HN 0.622 nan 8.290 nan 0.000 0.559 154 L N 0.363 121.268 121.223 -0.531 0.000 2.346 154 L HA 0.502 4.863 4.340 0.035 0.000 0.274 154 L C -0.495 176.193 176.870 -0.305 0.000 1.007 154 L CA -0.885 53.655 54.840 -0.500 0.000 0.818 154 L CB 2.178 43.809 42.059 -0.713 0.000 1.284 154 L HN 0.350 nan 8.230 nan 0.000 0.424 155 E N 1.249 121.110 120.200 -0.566 0.000 2.214 155 E HA 0.612 4.982 4.350 0.035 0.000 0.274 155 E C -0.389 175.918 176.600 -0.489 0.000 0.977 155 E CA -0.404 55.622 56.400 -0.624 0.000 0.827 155 E CB 2.348 31.439 29.700 -1.015 0.000 1.130 155 E HN 0.734 nan 8.360 nan 0.000 0.394 156 G N 1.623 110.305 108.800 -0.196 0.000 2.591 156 G HA2 0.627 4.608 3.960 0.035 0.000 0.306 156 G HA3 0.627 4.608 3.960 0.035 0.000 0.306 156 G C -0.733 174.157 174.900 -0.017 0.000 1.334 156 G CA -0.577 44.509 45.100 -0.023 0.000 0.981 156 G HN 0.138 nan 8.290 nan 0.000 0.491 157 R N 0.222 120.738 120.500 0.026 0.000 2.621 157 R HA 0.758 5.119 4.340 0.035 0.000 0.284 157 R C -0.971 175.322 176.300 -0.010 0.000 0.998 157 R CA -0.812 55.300 56.100 0.020 0.000 0.895 157 R CB 1.850 32.197 30.300 0.079 0.000 1.195 157 R HN 0.967 nan 8.270 nan 0.000 0.450 158 S N 0.741 116.416 115.700 -0.042 0.000 2.543 158 S HA 0.377 4.868 4.470 0.035 0.000 0.273 158 S C -1.298 173.262 174.600 -0.068 0.000 1.152 158 S CA -1.002 57.166 58.200 -0.053 0.000 0.910 158 S CB 2.217 65.368 63.200 -0.082 0.000 1.105 158 S HN 0.383 nan 8.310 nan 0.000 0.465 159 D N 2.572 122.945 120.400 -0.045 0.000 2.210 159 D HA 0.500 5.161 4.640 0.035 0.000 0.249 159 D C -0.347 175.933 176.300 -0.033 0.000 1.062 159 D CA -0.024 53.951 54.000 -0.042 0.000 0.891 159 D CB 1.348 42.136 40.800 -0.020 0.000 1.186 159 D HN 0.582 nan 8.370 nan 0.000 0.432 160 M N 0.912 120.505 119.600 -0.012 0.000 2.518 160 M HA 0.505 5.005 4.480 0.035 0.000 0.300 160 M C -0.878 175.590 176.300 0.280 0.000 1.175 160 M CA -0.939 54.412 55.300 0.085 0.000 0.890 160 M CB 2.525 35.053 32.600 -0.120 0.000 1.710 160 M HN 0.274 nan 8.290 nan 0.000 0.453 161 A N 2.586 125.628 122.820 0.371 0.000 2.273 161 A HA 0.700 5.041 4.320 0.035 0.000 0.315 161 A C -1.308 176.505 177.584 0.382 0.000 1.256 161 A CA -0.575 51.659 52.037 0.329 0.000 0.851 161 A CB 0.641 19.713 19.000 0.120 0.000 1.172 161 A HN 0.718 nan 8.150 nan 0.000 0.508 162 L N 2.946 124.244 121.223 0.124 0.000 2.260 162 L HA 0.345 4.706 4.340 0.035 0.000 0.289 162 L C 0.234 177.018 176.870 -0.143 0.000 1.057 162 L CA 0.008 54.631 54.840 -0.362 0.000 0.811 162 L CB 0.418 42.118 42.059 -0.597 0.000 1.184 162 L HN 0.655 nan 8.230 nan 0.000 0.429 163 K N 5.712 125.991 120.400 -0.201 0.000 2.382 163 K HA 0.379 4.720 4.320 0.035 0.000 0.275 163 K C -0.924 175.514 176.600 -0.269 0.000 1.009 163 K CA -0.035 56.063 56.287 -0.314 0.000 0.970 163 K CB 0.598 32.971 32.500 -0.213 0.000 0.934 163 K HN 0.558 nan 8.250 nan 0.000 0.479 164 L N 2.046 123.103 121.223 -0.276 0.000 2.354 164 L HA 0.343 4.704 4.340 0.035 0.000 0.269 164 L C -0.208 176.580 176.870 -0.136 0.000 1.005 164 L CA -1.492 53.248 54.840 -0.168 0.000 0.819 164 L CB 1.906 43.890 42.059 -0.125 0.000 1.311 164 L HN 0.298 nan 8.230 nan 0.000 0.423 165 V N 2.067 121.924 119.914 -0.095 0.000 2.644 165 V HA 0.140 4.281 4.120 0.035 0.000 0.305 165 V C 1.220 177.275 176.094 -0.064 0.000 1.053 165 V CA 1.865 64.122 62.300 -0.072 0.000 1.186 165 V CB 0.321 32.111 31.823 -0.054 0.000 0.895 165 V HN 1.156 nan 8.190 nan 0.000 0.490 166 G N 3.142 111.908 108.800 -0.057 0.000 2.254 166 G HA2 0.027 4.008 3.960 0.035 0.000 0.225 166 G HA3 0.027 4.008 3.960 0.035 0.000 0.225 166 G C 1.110 175.978 174.900 -0.053 0.000 1.003 166 G CA 0.377 45.450 45.100 -0.046 0.000 0.622 166 G HN 2.233 nan 8.290 nan 0.000 0.507 167 G N -0.794 107.953 108.800 -0.088 0.000 2.201 167 G HA2 0.273 4.254 3.960 0.035 0.000 0.212 167 G HA3 0.273 4.254 3.960 0.035 0.000 0.212 167 G C 1.523 176.334 174.900 -0.148 0.000 0.994 167 G CA 0.969 46.007 45.100 -0.104 0.000 0.644 167 G HN 2.070 nan 8.290 nan 0.000 0.508 168 G N -0.760 107.965 108.800 -0.125 0.000 2.611 168 G HA2 0.553 4.534 3.960 0.035 0.000 0.273 168 G HA3 0.553 4.534 3.960 0.035 0.000 0.273 168 G C -0.471 174.265 174.900 -0.273 0.000 1.305 168 G CA -0.018 45.033 45.100 -0.082 0.000 1.010 168 G HN 0.583 nan 8.290 nan 0.000 0.509 169 H N -2.167 116.906 119.070 0.006 0.000 2.851 169 H HA 0.517 5.094 4.556 0.034 0.000 0.372 169 H C -1.037 174.307 175.328 0.027 0.000 1.158 169 H CA -0.628 55.425 56.048 0.009 0.000 1.159 169 H CB 2.217 31.992 29.762 0.022 0.000 1.757 169 H HN 0.452 nan 8.280 nan 0.000 0.546 170 L N 2.852 124.172 121.223 0.161 0.000 2.333 170 L HA 0.531 4.892 4.340 0.035 0.000 0.280 170 L C -1.508 175.475 176.870 0.188 0.000 1.004 170 L CA -0.535 54.401 54.840 0.160 0.000 0.820 170 L CB 0.639 42.796 42.059 0.164 0.000 1.247 170 L HN 0.475 nan 8.230 nan 0.000 0.416 171 I N 4.692 125.350 120.570 0.148 0.000 2.428 171 I HA 0.505 4.696 4.170 0.035 0.000 0.296 171 I C 0.009 176.141 176.117 0.025 0.000 0.985 171 I CA -0.257 61.107 61.300 0.107 0.000 1.260 171 I CB 1.264 39.300 38.000 0.061 0.000 1.389 171 I HN 0.861 nan 8.210 nan 0.000 0.484 172 C N 4.022 123.280 119.300 -0.070 0.000 2.707 172 C HA 0.670 5.151 4.460 0.035 0.000 0.313 172 C C -0.481 174.401 174.990 -0.182 0.000 1.209 172 C CA -0.980 57.859 59.018 -0.298 0.000 1.635 172 C CB 1.343 28.520 27.740 -0.939 0.000 2.206 172 C HN 0.848 nan 8.230 nan 0.000 0.485 173 N N 0.907 119.509 118.700 -0.162 0.000 2.321 173 N HA 0.691 5.451 4.740 0.035 0.000 0.299 173 N C -1.764 173.676 175.510 -0.116 0.000 1.048 173 N CA -0.469 52.516 53.050 -0.108 0.000 0.836 173 N CB 1.157 39.606 38.487 -0.063 0.000 1.269 173 N HN 0.640 nan 8.380 nan 0.000 0.486 174 L N 3.049 124.204 121.223 -0.112 0.000 2.313 174 L HA 0.445 4.806 4.340 0.035 0.000 0.283 174 L C -0.300 176.520 176.870 -0.084 0.000 1.013 174 L CA -0.326 54.447 54.840 -0.113 0.000 0.816 174 L CB 1.518 43.481 42.059 -0.160 0.000 1.236 174 L HN 0.396 nan 8.230 nan 0.000 0.419 175 K N 2.260 122.617 120.400 -0.072 0.000 2.358 175 K HA 0.729 5.070 4.320 0.035 0.000 0.260 175 K C -0.913 175.618 176.600 -0.114 0.000 0.956 175 K CA -0.578 55.668 56.287 -0.069 0.000 0.834 175 K CB 1.840 34.318 32.500 -0.037 0.000 1.102 175 K HN 0.498 nan 8.250 nan 0.000 0.431 176 T N 1.286 115.727 114.554 -0.187 0.000 2.861 176 T HA 0.357 4.728 4.350 0.035 0.000 0.287 176 T C -0.518 173.918 174.700 -0.441 0.000 1.003 176 T CA -0.678 61.211 62.100 -0.351 0.000 0.977 176 T CB 1.743 70.269 68.868 -0.571 0.000 0.996 176 T HN 0.348 nan 8.240 nan 0.000 0.448 177 T N 2.986 117.292 114.554 -0.412 0.000 2.792 177 T HA 0.532 4.903 4.350 0.035 0.000 0.280 177 T C -1.227 173.283 174.700 -0.315 0.000 0.990 177 T CA -0.514 61.401 62.100 -0.308 0.000 0.960 177 T CB 0.349 69.143 68.868 -0.123 0.000 0.939 177 T HN 0.420 nan 8.240 nan 0.000 0.439 178 Y N 2.463 122.784 120.300 0.035 0.000 2.352 178 Y HA 0.639 5.213 4.550 0.039 0.000 0.339 178 Y C 0.627 176.649 175.900 0.204 0.000 0.992 178 Y CA -1.200 57.010 58.100 0.182 0.000 1.100 178 Y CB 1.227 39.760 38.460 0.122 0.000 1.192 178 Y HN 0.227 nan 8.280 nan 0.000 0.458 179 R N 1.444 122.253 120.500 0.516 0.000 2.575 179 R HA 0.434 4.795 4.340 0.035 0.000 0.293 179 R C -0.813 175.726 176.300 0.398 0.000 0.983 179 R CA -0.890 55.463 56.100 0.422 0.000 0.887 179 R CB 2.246 32.680 30.300 0.224 0.000 1.184 179 R HN 0.629 nan 8.270 nan 0.000 0.445 180 S N 0.911 116.750 115.700 0.231 0.000 2.554 180 S HA 0.211 4.702 4.470 0.035 0.000 0.278 180 S C 0.728 175.310 174.600 -0.031 0.000 1.242 180 S CA -0.448 57.691 58.200 -0.101 0.000 1.051 180 S CB 0.764 63.634 63.200 -0.550 0.000 0.986 180 S HN 0.495 nan 8.310 nan 0.000 0.502 181 K N 1.918 122.287 120.400 -0.052 0.000 2.487 181 K HA 0.099 4.440 4.320 0.035 0.000 0.192 181 K C 0.481 177.040 176.600 -0.069 0.000 1.027 181 K CA 0.249 56.508 56.287 -0.046 0.000 1.054 181 K CB 0.156 32.628 32.500 -0.046 0.000 0.824 181 K HN 0.431 nan 8.250 nan 0.000 0.510 182 K N 2.080 122.411 120.400 -0.114 0.000 2.143 182 K HA 0.191 4.532 4.320 0.035 0.000 0.272 182 K C -2.606 173.945 176.600 -0.082 0.000 1.001 182 K CA -2.231 53.995 56.287 -0.102 0.000 0.915 182 K CB 0.890 33.304 32.500 -0.142 0.000 1.047 182 K HN -0.284 nan 8.250 nan 0.000 0.458 183 P HA -0.057 nan 4.420 nan 0.000 0.265 183 P C -0.315 176.963 177.300 -0.038 0.000 1.187 183 P CA 0.149 63.229 63.100 -0.034 0.000 0.766 183 P CB 0.802 32.487 31.700 -0.024 0.000 0.820 184 A N 4.177 126.986 122.820 -0.019 0.000 2.024 184 A HA -0.233 4.108 4.320 0.035 0.000 0.220 184 A C 1.810 179.387 177.584 -0.011 0.000 1.164 184 A CA 1.845 53.877 52.037 -0.008 0.000 0.643 184 A CB -0.948 18.059 19.000 0.012 0.000 0.806 184 A HN 0.706 nan 8.150 nan 0.000 0.451 185 K N -1.078 119.315 120.400 -0.012 0.000 2.288 185 K HA -0.011 4.330 4.320 0.035 0.000 0.201 185 K C 0.667 177.258 176.600 -0.016 0.000 1.048 185 K CA 1.388 57.669 56.287 -0.010 0.000 0.956 185 K CB -0.183 32.313 32.500 -0.007 0.000 0.746 185 K HN 0.219 nan 8.250 nan 0.000 0.461 186 N N 0.568 119.251 118.700 -0.027 0.000 2.322 186 N HA 0.187 4.948 4.740 0.035 0.000 0.194 186 N C -0.788 174.693 175.510 -0.048 0.000 1.126 186 N CA 0.235 53.265 53.050 -0.033 0.000 0.845 186 N CB 0.289 38.755 38.487 -0.036 0.000 0.976 186 N HN 0.171 nan 8.380 nan 0.000 0.475 187 L N 0.294 121.487 121.223 -0.050 0.000 2.365 187 L HA 0.400 4.760 4.340 0.035 0.000 0.273 187 L C 0.269 177.122 176.870 -0.028 0.000 1.000 187 L CA -0.797 54.003 54.840 -0.067 0.000 0.819 187 L CB 2.426 44.422 42.059 -0.105 0.000 1.284 187 L HN -0.201 nan 8.230 nan 0.000 0.418 188 K N 3.977 124.360 120.400 -0.028 0.000 2.264 188 K HA 0.382 4.723 4.320 0.035 0.000 0.277 188 K C -0.584 176.024 176.600 0.013 0.000 1.067 188 K CA -0.717 55.567 56.287 -0.006 0.000 0.900 188 K CB 0.752 33.246 32.500 -0.010 0.000 1.124 188 K HN 0.469 nan 8.250 nan 0.000 0.469 189 M N 5.540 125.163 119.600 0.037 0.000 2.238 189 M HA 0.216 4.716 4.480 0.035 0.000 0.347 189 M C -1.915 174.412 176.300 0.045 0.000 1.173 189 M CA -2.387 52.950 55.300 0.061 0.000 1.147 189 M CB 0.196 32.831 32.600 0.059 0.000 1.547 189 M HN 0.529 nan 8.290 nan 0.000 0.455 190 P HA 0.343 nan 4.420 nan 0.000 0.278 190 P C -0.021 177.357 177.300 0.130 0.000 1.258 190 P CA -0.335 62.807 63.100 0.071 0.000 0.811 190 P CB 0.702 32.425 31.700 0.038 0.000 1.063 191 G N -0.198 108.717 108.800 0.190 0.000 2.509 191 G HA2 0.359 4.340 3.960 0.035 0.000 0.269 191 G HA3 0.359 4.340 3.960 0.035 0.000 0.269 191 G C -0.461 174.598 174.900 0.265 0.000 1.416 191 G CA -0.658 44.554 45.100 0.187 0.000 1.052 191 G HN 0.367 nan 8.290 nan 0.000 0.542 192 V N 0.694 120.725 119.914 0.195 0.000 2.655 192 V HA 0.393 4.534 4.120 0.035 0.000 0.300 192 V C -0.022 176.178 176.094 0.177 0.000 1.044 192 V CA 0.473 62.838 62.300 0.109 0.000 1.095 192 V CB -0.550 31.288 31.823 0.024 0.000 0.952 192 V HN 0.723 nan 8.190 nan 0.000 0.485 193 Y N 3.708 123.835 120.300 -0.288 0.000 2.840 193 Y HA 0.802 5.368 4.550 0.027 0.000 0.324 193 Y C -1.871 173.568 175.900 -0.769 0.000 1.378 193 Y CA -2.144 55.731 58.100 -0.374 0.000 1.077 193 Y CB 1.434 39.772 38.460 -0.203 0.000 1.361 193 Y HN 0.389 nan 8.280 nan 0.000 0.459 194 Y N -0.054 120.267 120.300 0.034 0.000 2.492 194 Y HA 0.678 5.244 4.550 0.027 0.000 0.346 194 Y C -1.140 174.731 175.900 -0.048 0.000 0.997 194 Y CA -1.409 56.647 58.100 -0.074 0.000 1.025 194 Y CB 2.475 40.933 38.460 -0.004 0.000 1.263 194 Y HN 0.541 nan 8.280 nan 0.000 0.454 195 V N 3.187 123.104 119.914 0.005 0.000 2.444 195 V HA 0.365 4.506 4.120 0.035 0.000 0.294 195 V C -0.927 175.163 176.094 -0.007 0.000 1.022 195 V CA -0.910 61.377 62.300 -0.022 0.000 0.850 195 V CB 1.608 33.370 31.823 -0.101 0.000 0.992 195 V HN 0.674 nan 8.190 nan 0.000 0.426 196 D N 4.805 125.205 120.400 -0.000 0.000 2.177 196 D HA 0.628 5.289 4.640 0.035 0.000 0.247 196 D C 0.008 176.298 176.300 -0.016 0.000 1.063 196 D CA -0.277 53.723 54.000 -0.001 0.000 0.867 196 D CB 1.977 42.783 40.800 0.009 0.000 1.168 196 D HN 0.712 nan 8.370 nan 0.000 0.445 197 R N 0.093 120.583 120.500 -0.018 0.000 2.707 197 R HA 0.671 5.032 4.340 0.035 0.000 0.272 197 R C -0.946 175.357 176.300 0.004 0.000 1.011 197 R CA -0.999 55.089 56.100 -0.020 0.000 0.893 197 R CB 2.084 32.350 30.300 -0.055 0.000 1.233 197 R HN 0.152 nan 8.270 nan 0.000 0.464 198 R N 1.303 121.814 120.500 0.019 0.000 2.562 198 R HA 0.471 4.832 4.340 0.035 0.000 0.298 198 R C -1.291 175.039 176.300 0.049 0.000 0.961 198 R CA -1.166 54.968 56.100 0.056 0.000 0.881 198 R CB 1.843 32.193 30.300 0.084 0.000 1.159 198 R HN 0.427 nan 8.270 nan 0.000 0.450 199 L N 2.505 123.783 121.223 0.091 0.000 2.343 199 L HA 0.376 4.737 4.340 0.035 0.000 0.278 199 L C -1.049 175.934 176.870 0.187 0.000 0.996 199 L CA -0.126 54.777 54.840 0.105 0.000 0.831 199 L CB 1.532 43.630 42.059 0.065 0.000 1.232 199 L HN 0.610 nan 8.230 nan 0.000 0.413 200 E N 4.022 124.325 120.200 0.172 0.000 2.234 200 E HA 0.444 4.814 4.350 0.035 0.000 0.266 200 E C -1.118 175.566 176.600 0.140 0.000 0.877 200 E CA -0.875 55.626 56.400 0.167 0.000 0.758 200 E CB 2.322 32.118 29.700 0.160 0.000 1.170 200 E HN 0.417 nan 8.360 nan 0.000 0.415 201 R N 3.874 124.439 120.500 0.108 0.000 2.234 201 R HA 0.175 4.536 4.340 0.035 0.000 0.324 201 R C 0.340 176.650 176.300 0.016 0.000 1.054 201 R CA -0.233 55.896 56.100 0.049 0.000 0.912 201 R CB 0.355 30.670 30.300 0.024 0.000 1.030 201 R HN 0.545 nan 8.270 nan 0.000 0.455 202 I N 3.583 124.151 120.570 -0.003 0.000 2.429 202 I HA 0.001 4.192 4.170 0.035 0.000 0.247 202 I C 0.605 176.697 176.117 -0.042 0.000 1.099 202 I CA 1.256 62.543 61.300 -0.022 0.000 1.422 202 I CB -0.856 37.128 38.000 -0.026 0.000 1.112 202 I HN 0.683 nan 8.210 nan 0.000 0.430 203 K N 1.520 121.883 120.400 -0.061 0.000 2.579 203 K HA 0.507 4.848 4.320 0.035 0.000 0.284 203 K C -1.397 175.139 176.600 -0.105 0.000 0.990 203 K CA -0.715 55.529 56.287 -0.072 0.000 0.880 203 K CB 2.622 35.085 32.500 -0.062 0.000 1.488 203 K HN -0.021 nan 8.250 nan 0.000 0.425 204 E N 0.438 120.577 120.200 -0.101 0.000 2.367 204 E HA 0.750 5.121 4.350 0.035 0.000 0.273 204 E C -1.783 174.781 176.600 -0.061 0.000 0.903 204 E CA -0.982 55.345 56.400 -0.122 0.000 0.764 204 E CB 2.327 31.925 29.700 -0.171 0.000 1.252 204 E HN 0.861 nan 8.360 nan 0.000 0.446 205 A N 2.092 124.907 122.820 -0.008 0.000 2.449 205 A HA 0.641 4.981 4.320 0.035 0.000 0.302 205 A C -1.049 176.591 177.584 0.094 0.000 1.048 205 A CA -0.499 51.568 52.037 0.050 0.000 0.708 205 A CB 0.766 19.807 19.000 0.067 0.000 1.274 205 A HN 0.768 nan 8.150 nan 0.000 0.410 206 D N 2.172 122.607 120.400 0.058 0.000 2.812 206 D HA -0.113 4.547 4.640 0.035 0.000 0.237 206 D C -0.427 175.860 176.300 -0.022 0.000 1.162 206 D CA 1.417 55.443 54.000 0.043 0.000 0.740 206 D CB -0.666 40.206 40.800 0.120 0.000 1.000 206 D HN 0.765 nan 8.370 nan 0.000 0.416 207 K N -0.053 120.318 120.400 -0.047 0.000 3.150 207 K HA -0.226 4.114 4.320 0.035 0.000 0.267 207 K C 0.459 176.989 176.600 -0.117 0.000 1.028 207 K CA 1.350 57.589 56.287 -0.081 0.000 0.753 207 K CB -1.689 30.764 32.500 -0.079 0.000 1.288 207 K HN 0.655 nan 8.250 nan 0.000 0.473 208 E N -2.646 117.469 120.200 -0.142 0.000 2.722 208 E HA -0.225 4.146 4.350 0.035 0.000 0.265 208 E C 0.863 177.324 176.600 -0.231 0.000 1.081 208 E CA 1.688 57.940 56.400 -0.247 0.000 0.781 208 E CB -2.114 27.428 29.700 -0.264 0.000 1.372 208 E HN 0.702 nan 8.360 nan 0.000 0.423 209 T N -3.374 111.057 114.554 -0.205 0.000 2.951 209 T HA -0.083 4.287 4.350 0.035 0.000 0.268 209 T C 0.558 174.909 174.700 -0.582 0.000 1.073 209 T CA 1.143 63.035 62.100 -0.346 0.000 1.134 209 T CB -0.149 68.489 68.868 -0.384 0.000 0.884 209 T HN 0.276 nan 8.240 nan 0.000 0.479 210 Y N 0.599 120.819 120.300 -0.132 0.000 2.350 210 Y HA 0.650 5.220 4.550 0.034 0.000 0.338 210 Y C -0.633 175.110 175.900 -0.262 0.000 0.961 210 Y CA -1.427 56.582 58.100 -0.150 0.000 1.100 210 Y CB 1.889 40.288 38.460 -0.101 0.000 1.179 210 Y HN -0.180 nan 8.280 nan 0.000 0.454 211 V N 2.892 122.680 119.914 -0.209 0.000 2.638 211 V HA 0.357 4.498 4.120 0.035 0.000 0.306 211 V C -0.740 175.220 176.094 -0.224 0.000 1.052 211 V CA -1.108 60.967 62.300 -0.375 0.000 0.885 211 V CB 2.107 33.369 31.823 -0.935 0.000 0.999 211 V HN 0.763 nan 8.190 nan 0.000 0.424 212 E N 3.600 123.704 120.200 -0.160 0.000 2.151 212 E HA 0.558 4.928 4.350 0.035 0.000 0.275 212 E C -0.976 175.580 176.600 -0.072 0.000 0.936 212 E CA -0.455 55.886 56.400 -0.099 0.000 0.777 212 E CB 1.713 31.375 29.700 -0.062 0.000 1.108 212 E HN 0.732 nan 8.360 nan 0.000 0.401 213 Q N 3.246 123.020 119.800 -0.042 0.000 2.372 213 Q HA 0.293 4.654 4.340 0.035 0.000 0.273 213 Q C -1.870 174.173 176.000 0.072 0.000 1.078 213 Q CA -0.852 54.962 55.803 0.019 0.000 0.806 213 Q CB 1.710 30.453 28.738 0.007 0.000 1.332 213 Q HN 0.686 nan 8.270 nan 0.000 0.435 214 H N 1.288 120.356 119.070 -0.003 0.000 2.717 214 H HA 0.472 5.044 4.556 0.027 0.000 0.366 214 H C -1.786 173.546 175.328 0.006 0.000 1.132 214 H CA -0.461 55.579 56.048 -0.014 0.000 1.180 214 H CB 1.901 31.654 29.762 -0.014 0.000 1.678 214 H HN 0.657 nan 8.280 nan 0.000 0.537 215 E N 3.908 123.736 120.200 -0.620 0.000 2.266 215 E HA 0.506 4.877 4.350 0.035 0.000 0.268 215 E C -1.652 174.633 176.600 -0.525 0.000 0.879 215 E CA -1.154 55.005 56.400 -0.401 0.000 0.762 215 E CB 2.393 31.974 29.700 -0.199 0.000 1.199 215 E HN 0.372 nan 8.360 nan 0.000 0.422 216 V N 2.722 122.521 119.914 -0.192 0.000 2.540 216 V HA 0.884 5.024 4.120 0.035 0.000 0.302 216 V C -1.407 174.667 176.094 -0.034 0.000 1.035 216 V CA -0.158 62.103 62.300 -0.066 0.000 0.873 216 V CB 1.266 33.125 31.823 0.061 0.000 0.992 216 V HN 0.761 nan 8.190 nan 0.000 0.428 217 A N 5.792 128.599 122.820 -0.020 0.000 2.398 217 A HA 0.877 5.218 4.320 0.035 0.000 0.301 217 A C -1.524 176.050 177.584 -0.016 0.000 1.041 217 A CA -0.506 51.516 52.037 -0.025 0.000 0.711 217 A CB 2.098 21.070 19.000 -0.047 0.000 1.240 217 A HN 1.096 nan 8.150 nan 0.000 0.420 218 V N 1.316 121.213 119.914 -0.027 0.000 2.686 218 V HA 0.746 4.887 4.120 0.035 0.000 0.306 218 V C 0.266 176.322 176.094 -0.064 0.000 1.065 218 V CA -0.323 61.956 62.300 -0.035 0.000 0.894 218 V CB 1.739 33.561 31.823 -0.003 0.000 1.004 218 V HN 1.397 nan 8.190 nan 0.000 0.424 219 A N 5.556 128.291 122.820 -0.141 0.000 2.305 219 A HA 1.004 5.345 4.320 0.035 0.000 0.322 219 A C -0.141 177.371 177.584 -0.120 0.000 1.187 219 A CA -0.620 51.324 52.037 -0.155 0.000 0.825 219 A CB 0.952 19.661 19.000 -0.485 0.000 1.164 219 A HN 1.031 nan 8.150 nan 0.000 0.498 220 R N 1.007 121.496 120.500 -0.018 0.000 2.710 220 R HA 0.574 4.935 4.340 0.035 0.000 0.270 220 R C -1.677 174.656 176.300 0.056 0.000 1.021 220 R CA -0.820 55.262 56.100 -0.030 0.000 0.889 220 R CB 0.721 31.052 30.300 0.052 0.000 1.243 220 R HN 0.540 nan 8.270 nan 0.000 0.464 221 Y N -0.046 120.372 120.300 0.197 0.000 2.295 221 Y HA 0.268 4.844 4.550 0.043 0.000 0.331 221 Y C 0.863 176.894 175.900 0.218 0.000 1.311 221 Y CA -0.644 57.614 58.100 0.264 0.000 1.430 221 Y CB 0.923 39.479 38.460 0.160 0.000 1.339 221 Y HN 0.573 nan 8.280 nan 0.000 0.552 222 C N 3.000 122.544 119.300 0.406 0.000 2.657 222 C HA 0.008 4.489 4.460 0.035 0.000 0.404 222 C C 0.870 175.930 174.990 0.116 0.000 1.369 222 C CA -0.492 58.587 59.018 0.101 0.000 1.665 222 C CB -1.385 26.361 27.740 0.009 0.000 2.453 222 C HN 0.767 nan 8.230 nan 0.000 0.599 223 D N 4.149 124.590 120.400 0.068 0.000 2.339 223 D HA 0.097 4.758 4.640 0.035 0.000 0.217 223 D C 0.711 177.027 176.300 0.026 0.000 1.050 223 D CA 0.320 54.357 54.000 0.062 0.000 0.856 223 D CB 0.120 40.959 40.800 0.064 0.000 0.922 223 D HN 0.616 nan 8.370 nan 0.000 0.518 224 L N 2.013 123.239 121.223 0.006 0.000 2.483 224 L HA 0.125 4.486 4.340 0.035 0.000 0.276 224 L C -1.733 175.138 176.870 0.002 0.000 1.213 224 L CA -1.374 53.463 54.840 -0.004 0.000 0.843 224 L CB -0.448 41.599 42.059 -0.020 0.000 1.107 224 L HN -0.255 nan 8.230 nan 0.000 0.487 225 P HA 0.026 nan 4.420 nan 0.000 0.265 225 P C -0.580 176.718 177.300 -0.003 0.000 1.193 225 P CA 0.032 63.132 63.100 -0.000 0.000 0.765 225 P CB 0.814 32.513 31.700 -0.002 0.000 0.823 226 S N 1.606 117.304 115.700 -0.003 0.000 2.654 226 S HA 0.303 4.794 4.470 0.035 0.000 0.283 226 S C 0.588 175.185 174.600 -0.005 0.000 1.180 226 S CA -0.686 57.511 58.200 -0.004 0.000 1.021 226 S CB 0.597 63.794 63.200 -0.005 0.000 1.018 226 S HN 0.302 nan 8.310 nan 0.000 0.532 227 K N 2.134 122.531 120.400 -0.005 0.000 2.387 227 K HA 0.332 4.673 4.320 0.035 0.000 0.203 227 K C -0.077 176.520 176.600 -0.006 0.000 1.030 227 K CA -0.037 56.247 56.287 -0.005 0.000 1.099 227 K CB 0.206 32.703 32.500 -0.005 0.000 0.863 227 K HN 0.484 nan 8.250 nan 0.000 0.529 228 L N 0.000 121.219 121.223 -0.006 0.000 2.949 228 L HA 0.000 4.361 4.340 0.035 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502