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 1tl9_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN L 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.563 175.510 0.089 0.000 1.280 33 N CA 0.000 53.088 53.050 0.063 0.000 0.885 33 N CB 0.000 38.513 38.487 0.044 0.000 1.341 34 A N 0.689 123.568 122.820 0.099 0.000 2.609 34 A HA 0.639 4.961 4.320 0.002 0.000 0.291 34 A C -1.192 176.459 177.584 0.112 0.000 1.096 34 A CA -0.471 51.646 52.037 0.134 0.000 0.684 34 A CB 1.236 20.331 19.000 0.158 0.000 1.282 34 A HN -0.038 nan 8.150 nan 0.000 0.412 35 I N 1.674 122.310 120.570 0.110 0.000 2.588 35 I HA 0.155 4.327 4.170 0.002 0.000 0.283 35 I C -0.010 176.180 176.117 0.122 0.000 1.119 35 I CA -0.113 61.244 61.300 0.094 0.000 1.419 35 I CB 0.784 38.828 38.000 0.074 0.000 1.394 35 I HN 0.451 nan 8.210 nan 0.000 0.562 36 K N 6.985 127.450 120.400 0.108 0.000 2.310 36 K HA 0.089 4.411 4.320 0.002 0.000 0.290 36 K C -0.479 176.211 176.600 0.149 0.000 1.077 36 K CA -0.584 55.778 56.287 0.125 0.000 0.922 36 K CB -0.048 32.501 32.500 0.082 0.000 1.057 36 K HN 0.337 nan 8.250 nan 0.000 0.479 37 Y N 3.663 123.999 120.300 0.059 0.000 2.650 37 Y HA -0.074 4.477 4.550 0.002 0.000 0.331 37 Y C 1.094 177.031 175.900 0.062 0.000 1.165 37 Y CA 0.331 58.460 58.100 0.049 0.000 1.473 37 Y CB 0.045 38.528 38.460 0.038 0.000 1.224 37 Y HN 0.679 nan 8.280 nan 0.000 0.533 38 L N 5.557 126.531 121.223 -0.415 0.000 4.179 38 L HA -0.356 3.986 4.340 0.002 0.000 0.418 38 L C 1.243 178.055 176.870 -0.098 0.000 1.168 38 L CA 0.905 55.554 54.840 -0.318 0.000 0.972 38 L CB -1.763 40.054 42.059 -0.403 0.000 2.005 38 L HN 1.151 nan 8.230 nan 0.000 0.935 39 G N -0.859 107.918 108.800 -0.037 0.000 2.162 39 G HA2 -0.317 3.645 3.960 0.002 0.000 0.260 39 G HA3 -0.317 3.645 3.960 0.002 0.000 0.260 39 G C 0.203 175.119 174.900 0.027 0.000 0.976 39 G CA 0.607 45.709 45.100 0.003 0.000 0.655 39 G HN 0.567 nan 8.290 nan 0.000 0.533 40 Q N 0.827 120.658 119.800 0.052 0.000 2.337 40 Q HA 0.326 4.667 4.340 0.002 0.000 0.255 40 Q C -0.753 175.282 176.000 0.059 0.000 0.997 40 Q CA -0.299 55.549 55.803 0.074 0.000 0.925 40 Q CB 1.096 29.918 28.738 0.140 0.000 1.212 40 Q HN 0.326 nan 8.270 nan 0.000 0.436 41 D N 2.246 122.650 120.400 0.008 0.000 2.359 41 D HA -0.005 4.636 4.640 0.002 0.000 0.230 41 D C 0.172 176.419 176.300 -0.087 0.000 1.118 41 D CA -0.173 53.819 54.000 -0.012 0.000 0.844 41 D CB 0.671 41.453 40.800 -0.029 0.000 1.059 41 D HN 0.618 nan 8.370 nan 0.000 0.493 42 Y N 4.388 124.561 120.300 -0.211 0.000 2.053 42 Y HA -0.306 4.245 4.550 0.002 0.000 0.277 42 Y C 1.880 177.557 175.900 -0.371 0.000 1.159 42 Y CA 1.968 59.838 58.100 -0.383 0.000 1.125 42 Y CB 0.254 38.340 38.460 -0.623 0.000 0.969 42 Y HN 0.433 nan 8.280 nan 0.000 0.492 43 E N 0.440 120.424 120.200 -0.361 0.000 2.070 43 E HA -0.236 4.115 4.350 0.002 0.000 0.197 43 E C 1.830 178.218 176.600 -0.354 0.000 1.004 43 E CA 2.091 58.262 56.400 -0.381 0.000 0.805 43 E CB -0.361 29.255 29.700 -0.140 0.000 0.744 43 E HN 0.626 nan 8.360 nan 0.000 0.451 44 N N -0.943 117.608 118.700 -0.248 0.000 2.216 44 N HA -0.043 4.699 4.740 0.002 0.000 0.183 44 N C 1.569 176.937 175.510 -0.237 0.000 1.017 44 N CA 0.732 53.665 53.050 -0.195 0.000 0.861 44 N CB 0.016 38.432 38.487 -0.119 0.000 0.986 44 N HN 0.077 nan 8.380 nan 0.000 0.428 45 L N 0.288 121.324 121.223 -0.313 0.000 2.109 45 L HA -0.042 4.299 4.340 0.002 0.000 0.207 45 L C 2.515 179.122 176.870 -0.440 0.000 1.086 45 L CA 0.783 55.413 54.840 -0.349 0.000 0.760 45 L CB -0.247 41.519 42.059 -0.489 0.000 0.910 45 L HN 0.184 nan 8.230 nan 0.000 0.437 46 R N 0.457 120.585 120.500 -0.620 0.000 2.066 46 R HA -0.153 4.189 4.340 0.002 0.000 0.232 46 R C 2.320 178.381 176.300 -0.399 0.000 1.131 46 R CA 1.423 57.143 56.100 -0.634 0.000 0.955 46 R CB -0.213 29.494 30.300 -0.988 0.000 0.851 46 R HN 0.314 nan 8.270 nan 0.000 0.432 47 A N 1.029 123.644 122.820 -0.342 0.000 1.902 47 A HA -0.178 4.144 4.320 0.002 0.000 0.217 47 A C 2.226 179.711 177.584 -0.165 0.000 1.181 47 A CA 1.447 53.351 52.037 -0.222 0.000 0.623 47 A CB -0.514 18.374 19.000 -0.186 0.000 0.818 47 A HN 0.364 nan 8.150 nan 0.000 0.443 48 R N -1.095 119.309 120.500 -0.159 0.000 2.092 48 R HA -0.113 4.228 4.340 0.002 0.000 0.231 48 R C 2.066 178.311 176.300 -0.092 0.000 1.119 48 R CA 1.698 57.735 56.100 -0.105 0.000 0.970 48 R CB -0.483 29.767 30.300 -0.084 0.000 0.864 48 R HN 0.595 nan 8.270 nan 0.000 0.440 49 C N -0.054 119.173 119.300 -0.121 0.000 2.475 49 C HA 0.066 4.527 4.460 0.002 0.000 0.279 49 C C 2.466 177.388 174.990 -0.112 0.000 1.322 49 C CA 0.191 59.150 59.018 -0.099 0.000 1.734 49 C CB -0.699 26.975 27.740 -0.110 0.000 2.005 49 C HN 0.496 nan 8.230 nan 0.000 0.495 50 L N 0.201 121.337 121.223 -0.144 0.000 2.027 50 L HA -0.194 4.147 4.340 0.002 0.000 0.206 50 L C 2.785 179.608 176.870 -0.079 0.000 1.074 50 L CA 1.551 56.319 54.840 -0.120 0.000 0.745 50 L CB -0.574 41.402 42.059 -0.138 0.000 0.898 50 L HN 0.422 nan 8.230 nan 0.000 0.433 51 Q N -0.350 119.403 119.800 -0.079 0.000 2.119 51 Q HA -0.187 4.154 4.340 0.002 0.000 0.201 51 Q C 1.508 177.482 176.000 -0.042 0.000 0.972 51 Q CA 1.676 57.445 55.803 -0.056 0.000 0.847 51 Q CB -0.051 28.652 28.738 -0.059 0.000 0.903 51 Q HN 0.548 nan 8.270 nan 0.000 0.433 52 N N -1.013 117.661 118.700 -0.044 0.000 2.412 52 N HA 0.081 4.822 4.740 0.002 0.000 0.184 52 N C 0.377 175.872 175.510 -0.025 0.000 1.101 52 N CA 0.528 53.560 53.050 -0.030 0.000 0.881 52 N CB 0.845 39.315 38.487 -0.028 0.000 0.969 52 N HN 0.296 nan 8.380 nan 0.000 0.459 53 G N 0.538 109.319 108.800 -0.031 0.000 2.221 53 G HA2 -0.235 3.726 3.960 0.002 0.000 0.265 53 G HA3 -0.235 3.726 3.960 0.002 0.000 0.265 53 G C -0.248 174.641 174.900 -0.018 0.000 1.041 53 G CA 0.513 45.601 45.100 -0.021 0.000 0.807 53 G HN 0.295 nan 8.290 nan 0.000 0.502 54 V N -0.256 119.640 119.914 -0.029 0.000 3.019 54 V HA 0.818 4.939 4.120 0.002 0.000 0.317 54 V C 0.416 176.486 176.094 -0.039 0.000 1.094 54 V CA -1.256 61.032 62.300 -0.020 0.000 1.000 54 V CB 1.839 33.657 31.823 -0.009 0.000 1.060 54 V HN 0.319 nan 8.190 nan 0.000 0.443 55 L N 4.204 125.414 121.223 -0.023 0.000 2.307 55 L HA 0.429 4.770 4.340 0.002 0.000 0.282 55 L C -0.366 176.529 176.870 0.042 0.000 1.051 55 L CA -0.436 54.383 54.840 -0.034 0.000 0.804 55 L CB 1.336 43.392 42.059 -0.005 0.000 1.197 55 L HN 0.659 nan 8.230 nan 0.000 0.431 56 F N 3.025 122.909 119.950 -0.111 0.000 2.529 56 F HA 0.113 4.641 4.527 0.002 0.000 0.365 56 F C 0.068 175.872 175.800 0.007 0.000 1.102 56 F CA 0.029 57.994 58.000 -0.059 0.000 1.271 56 F CB 0.384 39.337 39.000 -0.078 0.000 1.120 56 F HN 0.420 nan 8.300 nan 0.000 0.579 57 Q N 4.571 123.963 119.800 -0.679 0.000 2.327 57 Q HA 0.148 4.489 4.340 0.002 0.000 0.270 57 Q C -1.411 173.982 176.000 -1.012 0.000 1.022 57 Q CA -0.955 54.498 55.803 -0.584 0.000 0.773 57 Q CB 1.624 30.189 28.738 -0.287 0.000 1.251 57 Q HN 0.513 nan 8.270 nan 0.000 0.457 58 D N 2.344 122.279 120.400 -0.775 0.000 2.344 58 D HA 0.006 4.647 4.640 0.002 0.000 0.253 58 D C 0.177 176.376 176.300 -0.169 0.000 1.255 58 D CA 0.186 53.905 54.000 -0.469 0.000 0.894 58 D CB 0.734 41.550 40.800 0.026 0.000 1.067 58 D HN 0.419 nan 8.370 nan 0.000 0.492 59 D N 2.755 123.076 120.400 -0.133 0.000 2.312 59 D HA -0.082 4.560 4.640 0.002 0.000 0.211 59 D C 1.323 177.641 176.300 0.031 0.000 0.964 59 D CA 0.417 54.387 54.000 -0.050 0.000 0.877 59 D CB 0.386 41.164 40.800 -0.036 0.000 0.924 59 D HN 0.512 nan 8.370 nan 0.000 0.515 60 A N -0.487 122.396 122.820 0.104 0.000 2.178 60 A HA 0.085 4.406 4.320 0.002 0.000 0.211 60 A C 0.643 178.409 177.584 0.303 0.000 1.157 60 A CA -0.025 52.110 52.037 0.164 0.000 0.780 60 A CB 0.011 19.111 19.000 0.166 0.000 0.828 60 A HN 0.200 nan 8.150 nan 0.000 0.476 61 F N 1.300 121.280 119.950 0.050 0.000 3.065 61 F HA 0.298 4.826 4.527 0.002 0.000 0.383 61 F C -2.708 173.070 175.800 -0.036 0.000 1.259 61 F CA -2.115 55.921 58.000 0.060 0.000 1.217 61 F CB 1.699 40.777 39.000 0.131 0.000 2.042 61 F HN -0.021 nan 8.300 nan 0.000 0.641 62 P HA 0.109 nan 4.420 nan 0.000 0.268 62 P C -2.601 174.278 177.300 -0.702 0.000 1.205 62 P CA -1.179 61.712 63.100 -0.350 0.000 0.771 62 P CB 0.541 32.102 31.700 -0.232 0.000 0.858 63 P HA 0.016 nan 4.420 nan 0.000 0.231 63 P C 0.014 176.487 177.300 -1.379 0.000 1.756 63 P CA 0.204 62.305 63.100 -1.666 0.000 0.990 63 P CB -0.229 30.860 31.700 -1.018 0.000 1.973 64 V N -1.560 117.848 119.914 -0.843 0.000 3.156 64 V HA 0.493 4.614 4.120 0.002 0.000 0.311 64 V C 1.762 177.925 176.094 0.116 0.000 1.208 64 V CA -0.235 61.921 62.300 -0.241 0.000 1.063 64 V CB 1.027 32.764 31.823 -0.143 0.000 1.098 64 V HN 0.108 nan 8.190 nan 0.000 0.452 65 S N -0.663 115.147 115.700 0.183 0.000 2.383 65 S HA -0.325 4.146 4.470 0.002 0.000 0.229 65 S C 1.795 176.550 174.600 0.257 0.000 1.030 65 S CA 2.303 60.650 58.200 0.246 0.000 1.002 65 S CB -1.085 62.230 63.200 0.192 0.000 0.829 65 S HN 1.145 nan 8.310 nan 0.000 0.467 66 H N 1.240 120.393 119.070 0.138 0.000 2.421 66 H HA 0.121 4.678 4.556 0.002 0.000 0.298 66 H C 2.006 177.456 175.328 0.204 0.000 1.087 66 H CA 1.663 57.808 56.048 0.162 0.000 1.330 66 H CB -0.392 29.432 29.762 0.103 0.000 1.388 66 H HN 0.432 nan 8.280 nan 0.000 0.526 67 S N -0.419 115.406 115.700 0.207 0.000 2.453 67 S HA -0.023 4.448 4.470 0.002 0.000 0.231 67 S C 1.984 176.860 174.600 0.460 0.000 1.005 67 S CA 0.707 58.989 58.200 0.136 0.000 0.949 67 S CB 0.028 62.931 63.200 -0.495 0.000 0.774 67 S HN 0.353 nan 8.310 nan 0.000 0.510 68 L N -0.063 121.439 121.223 0.465 0.000 2.084 68 L HA 0.277 4.618 4.340 0.002 0.000 0.202 68 L C 1.408 178.431 176.870 0.255 0.000 1.074 68 L CA 0.744 55.841 54.840 0.428 0.000 0.757 68 L CB -0.356 41.908 42.059 0.343 0.000 0.918 68 L HN 0.464 nan 8.230 nan 0.000 0.444 69 G N -1.768 107.133 108.800 0.168 0.000 2.335 69 G HA2 0.162 4.123 3.960 0.002 0.000 0.291 69 G HA3 0.162 4.123 3.960 0.002 0.000 0.291 69 G C -0.849 174.107 174.900 0.093 0.000 1.261 69 G CA -0.021 45.109 45.100 0.051 0.000 0.871 69 G HN 0.079 nan 8.290 nan 0.000 0.491 70 F N -1.764 118.201 119.950 0.025 0.000 2.876 70 F HA 0.597 5.126 4.527 0.002 0.000 0.344 70 F C 1.244 177.075 175.800 0.053 0.000 1.029 70 F CA 0.398 58.418 58.000 0.033 0.000 1.154 70 F CB 0.831 39.840 39.000 0.014 0.000 1.040 70 F HN 0.612 nan 8.300 nan 0.000 0.576 71 K N 0.670 120.860 120.400 -0.350 0.000 2.737 71 K HA 0.116 4.437 4.320 0.002 0.000 0.222 71 K C 1.746 178.245 176.600 -0.168 0.000 1.609 71 K CA 0.565 56.759 56.287 -0.155 0.000 0.976 71 K CB -0.058 32.383 32.500 -0.099 0.000 1.947 71 K HN 0.041 nan 8.250 nan 0.000 0.433 72 E N 0.744 120.793 120.200 -0.252 0.000 2.110 72 E HA -0.103 4.248 4.350 0.002 0.000 0.193 72 E C 0.739 177.270 176.600 -0.115 0.000 0.988 72 E CA 1.088 57.398 56.400 -0.150 0.000 0.804 72 E CB 0.252 29.870 29.700 -0.137 0.000 0.745 72 E HN 0.307 nan 8.360 nan 0.000 0.458 73 L N 0.684 121.819 121.223 -0.146 0.000 3.218 73 L HA 0.371 4.712 4.340 0.002 0.000 0.279 73 L C 0.650 177.514 176.870 -0.011 0.000 1.287 73 L CA -0.596 54.221 54.840 -0.038 0.000 1.024 73 L CB 1.125 43.199 42.059 0.025 0.000 1.409 73 L HN 0.024 nan 8.230 nan 0.000 0.580 74 G N 0.472 109.253 108.800 -0.031 0.000 2.562 74 G HA2 0.245 4.207 3.960 0.002 0.000 0.275 74 G HA3 0.245 4.207 3.960 0.002 0.000 0.275 74 G C -1.446 173.513 174.900 0.099 0.000 1.196 74 G CA -0.767 44.361 45.100 0.047 0.000 0.908 74 G HN -0.004 nan 8.290 nan 0.000 0.524 75 P HA -0.117 nan 4.420 nan 0.000 0.221 75 P C 0.749 178.178 177.300 0.215 0.000 1.145 75 P CA 1.161 64.359 63.100 0.165 0.000 0.795 75 P CB 0.188 31.974 31.700 0.143 0.000 0.775 76 N N -0.902 117.908 118.700 0.184 0.000 2.336 76 N HA 0.016 4.757 4.740 0.002 0.000 0.189 76 N C 0.521 176.144 175.510 0.188 0.000 1.113 76 N CA -0.176 53.011 53.050 0.229 0.000 0.858 76 N CB 0.092 38.666 38.487 0.144 0.000 0.970 76 N HN 0.007 nan 8.380 nan 0.000 0.471 77 S N 0.371 116.103 115.700 0.053 0.000 2.523 77 S HA 0.078 4.550 4.470 0.002 0.000 0.275 77 S C 1.425 175.708 174.600 -0.528 0.000 1.281 77 S CA -0.699 57.415 58.200 -0.144 0.000 1.050 77 S CB 0.737 63.876 63.200 -0.101 0.000 0.937 77 S HN 0.345 nan 8.310 nan 0.000 0.492 78 S N 4.873 120.129 115.700 -0.740 0.000 2.419 78 S HA -0.098 4.373 4.470 0.002 0.000 0.235 78 S C 1.426 175.605 174.600 -0.701 0.000 1.019 78 S CA 0.804 58.295 58.200 -1.182 0.000 0.982 78 S CB -0.341 62.497 63.200 -0.603 0.000 0.789 78 S HN 0.817 nan 8.310 nan 0.000 0.490 79 K N 1.062 121.225 120.400 -0.394 0.000 2.288 79 K HA -0.022 4.300 4.320 0.002 0.000 0.201 79 K C 2.063 178.540 176.600 -0.205 0.000 1.048 79 K CA 1.475 57.614 56.287 -0.247 0.000 0.956 79 K CB -0.341 32.061 32.500 -0.163 0.000 0.746 79 K HN 0.770 nan 8.250 nan 0.000 0.461 80 T N -2.700 111.750 114.554 -0.174 0.000 3.060 80 T HA 0.051 4.402 4.350 0.002 0.000 0.249 80 T C 0.584 175.348 174.700 0.108 0.000 1.079 80 T CA -0.417 61.664 62.100 -0.032 0.000 1.013 80 T CB -0.240 68.661 68.868 0.054 0.000 0.975 80 T HN 0.057 nan 8.240 nan 0.000 0.518 81 Y N 1.844 122.119 120.300 -0.043 0.000 2.569 81 Y HA 0.356 4.907 4.550 0.002 0.000 0.332 81 Y C 1.821 177.691 175.900 -0.050 0.000 1.120 81 Y CA -0.096 57.984 58.100 -0.033 0.000 1.416 81 Y CB 0.294 38.736 38.460 -0.030 0.000 1.210 81 Y HN 0.411 nan 8.280 nan 0.000 0.528 82 G N 3.523 112.395 108.800 0.120 0.000 2.176 82 G HA2 -0.304 3.657 3.960 0.002 0.000 0.253 82 G HA3 -0.304 3.657 3.960 0.002 0.000 0.253 82 G C -0.019 174.882 174.900 0.002 0.000 0.979 82 G CA -0.437 44.688 45.100 0.041 0.000 0.641 82 G HN 0.628 nan 8.290 nan 0.000 0.530 83 I N 1.046 121.612 120.570 -0.007 0.000 2.598 83 I HA 0.240 4.411 4.170 0.002 0.000 0.284 83 I C 0.598 176.711 176.117 -0.006 0.000 1.140 83 I CA 0.646 61.900 61.300 -0.077 0.000 1.420 83 I CB 0.719 38.629 38.000 -0.150 0.000 1.387 83 I HN 0.013 nan 8.210 nan 0.000 0.553 84 K N 5.573 125.954 120.400 -0.032 0.000 2.378 84 K HA 0.333 4.654 4.320 0.002 0.000 0.252 84 K C -1.602 175.047 176.600 0.082 0.000 0.931 84 K CA -0.664 55.673 56.287 0.084 0.000 0.794 84 K CB 1.845 34.383 32.500 0.064 0.000 1.181 84 K HN 0.330 nan 8.250 nan 0.000 0.425 85 W N 3.223 124.545 121.300 0.038 0.000 2.358 85 W HA 0.301 4.962 4.660 0.002 0.000 0.307 85 W C 0.067 176.624 176.519 0.063 0.000 1.203 85 W CA -0.231 57.152 57.345 0.064 0.000 1.279 85 W CB 0.655 30.161 29.460 0.076 0.000 1.264 85 W HN 0.194 nan 8.180 nan 0.000 0.474 86 K N 2.905 123.454 120.400 0.248 0.000 2.426 86 K HA 0.527 4.848 4.320 0.002 0.000 0.251 86 K C -0.128 176.568 176.600 0.160 0.000 0.941 86 K CA -1.264 55.124 56.287 0.168 0.000 0.808 86 K CB 2.507 35.056 32.500 0.083 0.000 1.265 86 K HN 0.287 nan 8.250 nan 0.000 0.432 87 R N 1.466 122.057 120.500 0.151 0.000 2.490 87 R HA 0.125 4.466 4.340 0.002 0.000 0.278 87 R C -1.893 174.385 176.300 -0.038 0.000 1.069 87 R CA -1.807 54.389 56.100 0.160 0.000 1.080 87 R CB 0.292 30.751 30.300 0.264 0.000 1.030 87 R HN 0.282 nan 8.270 nan 0.000 0.491 88 P HA -0.177 nan 4.420 nan 0.000 0.220 88 P C 1.022 178.024 177.300 -0.498 0.000 1.144 88 P CA 1.405 64.019 63.100 -0.811 0.000 0.800 88 P CB 0.151 30.800 31.700 -1.750 0.000 0.772 89 T N -3.544 110.860 114.554 -0.250 0.000 2.962 89 T HA -0.084 4.267 4.350 0.002 0.000 0.270 89 T C 1.465 176.136 174.700 -0.048 0.000 1.088 89 T CA 0.986 63.013 62.100 -0.121 0.000 1.127 89 T CB -0.647 68.237 68.868 0.027 0.000 0.883 89 T HN 0.267 nan 8.240 nan 0.000 0.493 90 E N 0.573 120.755 120.200 -0.030 0.000 2.400 90 E HA 0.242 4.593 4.350 0.002 0.000 0.195 90 E C 1.885 178.478 176.600 -0.012 0.000 1.012 90 E CA 0.084 56.485 56.400 0.002 0.000 0.875 90 E CB -0.026 29.694 29.700 0.033 0.000 0.859 90 E HN 0.472 nan 8.360 nan 0.000 0.498 91 L N 0.767 121.965 121.223 -0.042 0.000 2.168 91 L HA 0.099 4.440 4.340 0.002 0.000 0.203 91 L C 0.869 177.743 176.870 0.006 0.000 1.078 91 L CA 0.525 55.359 54.840 -0.009 0.000 0.780 91 L CB -0.010 42.060 42.059 0.018 0.000 0.939 91 L HN 0.096 nan 8.230 nan 0.000 0.451 92 L N -5.308 115.911 121.223 -0.007 0.000 2.491 92 L HA 0.380 4.721 4.340 0.002 0.000 0.254 92 L C 0.728 177.590 176.870 -0.014 0.000 1.048 92 L CA -0.312 54.531 54.840 0.006 0.000 0.855 92 L CB 1.113 43.194 42.059 0.036 0.000 1.466 92 L HN -0.346 nan 8.230 nan 0.000 0.409 93 S N -0.041 115.658 115.700 -0.001 0.000 2.387 93 S HA -0.047 4.424 4.470 0.002 0.000 0.226 93 S C 0.731 175.330 174.600 -0.002 0.000 1.026 93 S CA 1.429 59.629 58.200 0.001 0.000 0.972 93 S CB -0.309 62.898 63.200 0.010 0.000 0.814 93 S HN 0.785 nan 8.310 nan 0.000 0.477 94 N N 1.447 120.150 118.700 0.005 0.000 2.918 94 N HA 0.362 5.104 4.740 0.002 0.000 0.270 94 N C -2.964 172.554 175.510 0.013 0.000 1.536 94 N CA -1.685 51.375 53.050 0.016 0.000 0.877 94 N CB 1.398 39.907 38.487 0.037 0.000 1.190 94 N HN 0.260 nan 8.380 nan 0.000 0.492 95 P HA 0.122 nan 4.420 nan 0.000 0.276 95 P C -1.094 176.190 177.300 -0.027 0.000 1.230 95 P CA -0.156 62.840 63.100 -0.175 0.000 0.776 95 P CB 1.307 32.526 31.700 -0.803 0.000 0.888 96 Q N 1.727 121.657 119.800 0.217 0.000 2.394 96 Q HA 0.247 4.588 4.340 0.002 0.000 0.273 96 Q C 0.141 176.558 176.000 0.695 0.000 1.089 96 Q CA -0.691 55.383 55.803 0.453 0.000 0.812 96 Q CB 1.962 30.866 28.738 0.277 0.000 1.353 96 Q HN 0.394 nan 8.270 nan 0.000 0.438 97 F N 1.592 121.917 119.950 0.626 0.000 2.098 97 F HA 0.169 4.697 4.527 0.002 0.000 0.294 97 F C 0.377 176.430 175.800 0.422 0.000 1.107 97 F CA 1.027 59.342 58.000 0.526 0.000 1.234 97 F CB 0.554 39.752 39.000 0.329 0.000 1.002 97 F HN 0.469 nan 8.300 nan 0.000 0.472 98 I N 0.701 121.456 120.570 0.308 0.000 2.499 98 I HA 0.328 4.499 4.170 0.002 0.000 0.288 98 I C -1.425 174.772 176.117 0.134 0.000 1.048 98 I CA -0.809 60.558 61.300 0.112 0.000 1.062 98 I CB 2.168 40.142 38.000 -0.044 0.000 1.238 98 I HN -0.412 nan 8.210 nan 0.000 0.426 99 V N 4.602 124.577 119.914 0.101 0.000 2.540 99 V HA 0.355 4.476 4.120 0.002 0.000 0.302 99 V C -0.330 175.791 176.094 0.046 0.000 1.035 99 V CA -0.669 61.677 62.300 0.077 0.000 0.873 99 V CB 1.632 33.493 31.823 0.063 0.000 0.992 99 V HN 0.835 nan 8.190 nan 0.000 0.428 100 D N 3.126 123.547 120.400 0.036 0.000 2.751 100 D HA -0.142 4.500 4.640 0.002 0.000 0.233 100 D C 0.713 177.013 176.300 0.001 0.000 1.149 100 D CA 1.930 55.942 54.000 0.020 0.000 0.682 100 D CB -0.926 39.885 40.800 0.018 0.000 1.068 100 D HN 1.625 nan 8.370 nan 0.000 0.429 101 G N -0.927 107.863 108.800 -0.017 0.000 2.733 101 G HA2 0.222 4.183 3.960 0.002 0.000 0.686 101 G HA3 0.222 4.183 3.960 0.002 0.000 0.686 101 G C -0.003 174.807 174.900 -0.151 0.000 1.373 101 G CA 0.004 45.060 45.100 -0.074 0.000 0.838 101 G HN 1.085 nan 8.290 nan 0.000 0.588 102 A N 1.279 123.890 122.820 -0.348 0.000 2.650 102 A HA 0.798 5.119 4.320 0.002 0.000 0.320 102 A C 0.934 178.351 177.584 -0.277 0.000 1.466 102 A CA 1.091 52.733 52.037 -0.659 0.000 1.099 102 A CB -0.305 17.826 19.000 -1.448 0.000 1.136 102 A HN 2.279 nan 8.150 nan 0.000 0.532 103 T N -1.136 113.431 114.554 0.022 0.000 2.927 103 T HA 0.451 4.802 4.350 0.002 0.000 0.286 103 T C 1.237 176.009 174.700 0.120 0.000 1.040 103 T CA -0.477 61.646 62.100 0.038 0.000 1.010 103 T CB 1.026 69.896 68.868 0.004 0.000 1.177 103 T HN 0.645 nan 8.240 nan 0.000 0.546 104 R N -0.086 120.435 120.500 0.035 0.000 2.152 104 R HA -0.064 4.277 4.340 0.002 0.000 0.232 104 R C 1.802 178.092 176.300 -0.016 0.000 1.117 104 R CA 1.795 57.899 56.100 0.006 0.000 0.981 104 R CB -1.571 28.706 30.300 -0.038 0.000 0.870 104 R HN 0.786 nan 8.270 nan 0.000 0.451 105 T N -1.445 113.105 114.554 -0.008 0.000 3.072 105 T HA -0.032 4.319 4.350 0.002 0.000 0.266 105 T C 0.757 175.430 174.700 -0.045 0.000 1.127 105 T CA 0.939 63.024 62.100 -0.025 0.000 1.107 105 T CB -0.066 68.794 68.868 -0.012 0.000 0.910 105 T HN 0.181 nan 8.240 nan 0.000 0.513 106 D N 0.841 121.230 120.400 -0.018 0.000 2.349 106 D HA 0.189 4.830 4.640 0.002 0.000 0.224 106 D C -0.109 176.030 176.300 -0.268 0.000 1.029 106 D CA 0.187 54.136 54.000 -0.086 0.000 0.879 106 D CB -0.011 40.863 40.800 0.124 0.000 0.906 106 D HN 0.450 nan 8.370 nan 0.000 0.528 107 I N 1.135 121.574 120.570 -0.218 0.000 2.388 107 I HA 0.142 4.313 4.170 0.002 0.000 0.281 107 I C -0.763 175.206 176.117 -0.247 0.000 1.046 107 I CA -0.170 60.964 61.300 -0.276 0.000 1.187 107 I CB 1.214 39.080 38.000 -0.223 0.000 1.351 107 I HN -0.182 nan 8.210 nan 0.000 0.472 108 C N 5.047 124.123 119.300 -0.373 0.000 2.356 108 C HA 0.353 4.814 4.460 0.002 0.000 0.324 108 C C 0.354 175.056 174.990 -0.479 0.000 1.167 108 C CA -0.917 57.849 59.018 -0.420 0.000 1.420 108 C CB 0.635 28.019 27.740 -0.592 0.000 2.036 108 C HN 0.670 nan 8.230 nan 0.000 0.435 109 Q N 1.582 121.292 119.800 -0.150 0.000 2.333 109 Q HA 0.376 4.717 4.340 0.002 0.000 0.299 109 Q C 0.750 176.749 176.000 -0.002 0.000 1.067 109 Q CA 0.784 56.572 55.803 -0.026 0.000 0.943 109 Q CB 0.726 29.581 28.738 0.194 0.000 1.233 109 Q HN 0.941 nan 8.270 nan 0.000 0.401 110 G N 1.172 110.017 108.800 0.074 0.000 2.940 110 G HA2 0.490 4.451 3.960 0.002 0.000 0.164 110 G HA3 0.490 4.451 3.960 0.002 0.000 0.164 110 G C -0.792 174.130 174.900 0.038 0.000 1.326 110 G CA -0.104 45.047 45.100 0.085 0.000 1.020 110 G HN 0.748 nan 8.290 nan 0.000 0.586 111 A N -0.409 122.425 122.820 0.024 0.000 3.074 111 A HA 0.568 4.889 4.320 0.002 0.000 0.251 111 A C -0.398 177.329 177.584 0.237 0.000 1.695 111 A CA 0.181 52.236 52.037 0.031 0.000 1.343 111 A CB -0.989 17.939 19.000 -0.120 0.000 1.078 111 A HN 0.707 nan 8.150 nan 0.000 0.644 112 L N -1.163 120.176 121.223 0.194 0.000 2.506 112 L HA 0.663 5.004 4.340 0.002 0.000 0.257 112 L C 0.366 177.307 176.870 0.119 0.000 0.964 112 L CA 0.037 54.960 54.840 0.139 0.000 0.836 112 L CB 1.791 43.883 42.059 0.055 0.000 1.384 112 L HN 0.159 nan 8.230 nan 0.000 0.410 113 G N 1.237 110.113 108.800 0.126 0.000 3.574 113 G HA2 0.202 4.164 3.960 0.002 0.000 0.262 113 G HA3 0.202 4.164 3.960 0.002 0.000 0.262 113 G C -0.120 174.906 174.900 0.210 0.000 1.231 113 G CA 0.297 45.507 45.100 0.184 0.000 1.608 113 G HN 0.703 nan 8.290 nan 0.000 0.628 114 D N -0.290 120.157 120.400 0.077 0.000 2.722 114 D HA -0.033 4.608 4.640 0.002 0.000 0.239 114 D C 1.900 177.974 176.300 -0.377 0.000 1.249 114 D CA -0.383 53.505 54.000 -0.187 0.000 0.830 114 D CB -0.895 39.710 40.800 -0.326 0.000 1.025 114 D HN 0.255 nan 8.370 nan 0.000 0.486 115 C N -0.863 118.384 119.300 -0.088 0.000 2.413 115 C HA -0.092 4.369 4.460 0.002 0.000 0.277 115 C C 2.621 177.443 174.990 -0.280 0.000 1.265 115 C CA 0.415 59.325 59.018 -0.179 0.000 1.752 115 C CB -1.681 25.916 27.740 -0.239 0.000 1.998 115 C HN 0.661 nan 8.230 nan 0.000 0.489 116 W N 2.084 123.264 121.300 -0.200 0.000 2.338 116 W HA -0.105 4.556 4.660 0.003 0.000 0.304 116 W C 2.059 178.423 176.519 -0.259 0.000 1.212 116 W CA 1.089 58.292 57.345 -0.237 0.000 1.264 116 W CB -1.547 27.799 29.460 -0.191 0.000 1.142 116 W HN 0.367 nan 8.180 nan 0.000 0.512 117 L N 1.746 122.213 121.223 -1.260 0.000 2.044 117 L HA -0.034 4.307 4.340 0.002 0.000 0.205 117 L C 2.600 179.109 176.870 -0.602 0.000 1.075 117 L CA 1.805 55.916 54.840 -1.215 0.000 0.747 117 L CB -1.109 39.897 42.059 -1.756 0.000 0.903 117 L HN -0.051 nan 8.230 nan 0.000 0.435 118 L N -0.341 120.571 121.223 -0.518 0.000 2.141 118 L HA -0.121 4.221 4.340 0.002 0.000 0.209 118 L C 2.672 179.419 176.870 -0.207 0.000 1.094 118 L CA 1.010 55.660 54.840 -0.317 0.000 0.763 118 L CB -1.039 40.859 42.059 -0.268 0.000 0.908 118 L HN 0.395 nan 8.230 nan 0.000 0.437 119 A N 0.209 122.901 122.820 -0.213 0.000 1.930 119 A HA -0.099 4.222 4.320 0.002 0.000 0.217 119 A C 2.542 180.135 177.584 0.015 0.000 1.175 119 A CA 1.586 53.546 52.037 -0.130 0.000 0.627 119 A CB -0.505 18.392 19.000 -0.171 0.000 0.815 119 A HN 0.385 nan 8.150 nan 0.000 0.443 120 A N -0.039 122.793 122.820 0.019 0.000 1.930 120 A HA -0.004 4.317 4.320 0.002 0.000 0.217 120 A C 2.076 179.891 177.584 0.384 0.000 1.175 120 A CA 1.368 53.605 52.037 0.334 0.000 0.627 120 A CB -0.539 18.597 19.000 0.226 0.000 0.815 120 A HN 0.484 nan 8.150 nan 0.000 0.443 121 I N -0.199 120.478 120.570 0.179 0.000 2.252 121 I HA -0.246 3.925 4.170 0.002 0.000 0.245 121 I C 2.936 179.058 176.117 0.007 0.000 1.102 121 I CA 0.962 62.271 61.300 0.015 0.000 1.385 121 I CB -0.341 37.597 38.000 -0.103 0.000 1.064 121 I HN 0.344 nan 8.210 nan 0.000 0.414 122 A N 0.138 122.956 122.820 -0.002 0.000 1.902 122 A HA -0.189 4.132 4.320 0.002 0.000 0.217 122 A C 2.494 180.076 177.584 -0.003 0.000 1.181 122 A CA 2.182 54.213 52.037 -0.011 0.000 0.623 122 A CB -0.676 18.295 19.000 -0.048 0.000 0.818 122 A HN 0.371 nan 8.150 nan 0.000 0.443 123 S N -0.599 115.128 115.700 0.046 0.000 2.383 123 S HA -0.113 4.359 4.470 0.002 0.000 0.227 123 S C 1.863 176.449 174.600 -0.023 0.000 1.026 123 S CA 1.262 59.478 58.200 0.026 0.000 0.981 123 S CB -0.429 62.848 63.200 0.127 0.000 0.818 123 S HN 0.580 nan 8.310 nan 0.000 0.472 124 L N 2.422 123.641 121.223 -0.007 0.000 2.079 124 L HA -0.141 4.200 4.340 0.002 0.000 0.210 124 L C 2.391 179.175 176.870 -0.144 0.000 1.081 124 L CA 2.259 57.033 54.840 -0.109 0.000 0.752 124 L CB -1.303 40.572 42.059 -0.307 0.000 0.896 124 L HN 0.455 nan 8.230 nan 0.000 0.433 125 T N -2.947 111.540 114.554 -0.111 0.000 3.007 125 T HA -0.132 4.219 4.350 0.002 0.000 0.270 125 T C 1.752 176.380 174.700 -0.119 0.000 1.107 125 T CA 1.365 63.384 62.100 -0.134 0.000 1.118 125 T CB -0.733 68.094 68.868 -0.068 0.000 0.889 125 T HN 0.455 nan 8.240 nan 0.000 0.506 126 L N 0.556 121.720 121.223 -0.098 0.000 2.554 126 L HA 0.273 4.614 4.340 0.002 0.000 0.226 126 L C 1.021 177.840 176.870 -0.086 0.000 1.137 126 L CA 0.085 54.871 54.840 -0.090 0.000 0.863 126 L CB -0.235 41.767 42.059 -0.096 0.000 0.985 126 L HN 0.258 nan 8.230 nan 0.000 0.451 127 N N 0.213 118.857 118.700 -0.093 0.000 2.524 127 N HA 0.059 4.800 4.740 0.002 0.000 0.261 127 N C 0.654 176.119 175.510 -0.074 0.000 0.998 127 N CA -0.120 52.885 53.050 -0.075 0.000 0.915 127 N CB 1.396 39.839 38.487 -0.074 0.000 1.187 127 N HN -0.053 nan 8.380 nan 0.000 0.507 128 E N 1.600 121.782 120.200 -0.029 0.000 2.118 128 E HA -0.117 4.234 4.350 0.002 0.000 0.195 128 E C 0.943 177.595 176.600 0.087 0.000 0.992 128 E CA 1.550 57.979 56.400 0.049 0.000 0.804 128 E CB -0.081 29.675 29.700 0.093 0.000 0.741 128 E HN 0.629 nan 8.360 nan 0.000 0.458 129 T N 1.789 116.360 114.554 0.029 0.000 2.746 129 T HA -0.085 4.267 4.350 0.002 0.000 0.267 129 T C 1.937 176.621 174.700 -0.027 0.000 1.039 129 T CA 0.790 62.901 62.100 0.017 0.000 1.142 129 T CB 0.010 68.883 68.868 0.009 0.000 0.866 129 T HN 0.049 nan 8.240 nan 0.000 0.444 130 I N 0.863 121.406 120.570 -0.046 0.000 2.406 130 I HA 0.035 4.207 4.170 0.002 0.000 0.249 130 I C 2.269 178.290 176.117 -0.161 0.000 1.122 130 I CA 0.685 61.952 61.300 -0.057 0.000 1.431 130 I CB -1.332 36.664 38.000 -0.007 0.000 1.087 130 I HN 0.204 nan 8.210 nan 0.000 0.424 131 L N 1.000 122.082 121.223 -0.236 0.000 2.046 131 L HA -0.190 4.151 4.340 0.002 0.000 0.208 131 L C 2.493 179.041 176.870 -0.538 0.000 1.077 131 L CA 2.047 56.636 54.840 -0.417 0.000 0.747 131 L CB -0.940 40.810 42.059 -0.515 0.000 0.896 131 L HN 0.277 nan 8.230 nan 0.000 0.432 132 H N -1.139 117.767 119.070 -0.273 0.000 2.547 132 H HA 0.104 4.661 4.556 0.002 0.000 0.266 132 H C 1.833 176.950 175.328 -0.351 0.000 0.988 132 H CA 0.238 56.063 56.048 -0.373 0.000 1.147 132 H CB 0.340 29.900 29.762 -0.338 0.000 1.365 132 H HN 0.286 nan 8.280 nan 0.000 0.589 133 R N 0.427 120.777 120.500 -0.251 0.000 2.087 133 R HA 0.010 4.352 4.340 0.002 0.000 0.216 133 R C 2.209 178.312 176.300 -0.330 0.000 1.114 133 R CA 0.437 56.314 56.100 -0.372 0.000 1.002 133 R CB -0.242 29.744 30.300 -0.523 0.000 0.903 133 R HN 0.106 nan 8.270 nan 0.000 0.445 134 V N 0.764 120.553 119.914 -0.208 0.000 2.379 134 V HA -0.071 4.051 4.120 0.002 0.000 0.245 134 V C 0.923 177.039 176.094 0.036 0.000 1.044 134 V CA 1.030 63.312 62.300 -0.030 0.000 1.036 134 V CB -0.001 31.791 31.823 -0.052 0.000 0.664 134 V HN -0.098 nan 8.190 nan 0.000 0.453 135 V N 2.127 121.979 119.914 -0.104 0.000 2.293 135 V HA 0.363 4.484 4.120 0.002 0.000 0.275 135 V C -2.469 173.443 176.094 -0.303 0.000 1.021 135 V CA -1.760 60.497 62.300 -0.072 0.000 0.815 135 V CB 0.895 32.693 31.823 -0.043 0.000 1.025 135 V HN 0.303 nan 8.190 nan 0.000 0.448 136 P HA 0.229 nan 4.420 nan 0.000 0.272 136 P C -0.592 176.557 177.300 -0.252 0.000 1.230 136 P CA -0.078 62.779 63.100 -0.404 0.000 0.788 136 P CB 0.482 31.828 31.700 -0.589 0.000 0.949 137 Y N -0.107 120.180 120.300 -0.021 0.000 2.281 137 Y HA 0.368 4.919 4.550 0.002 0.000 0.337 137 Y C 2.026 177.933 175.900 0.013 0.000 1.304 137 Y CA 0.755 58.870 58.100 0.025 0.000 1.465 137 Y CB -0.049 38.422 38.460 0.017 0.000 1.350 137 Y HN 0.694 nan 8.280 nan 0.000 0.575 138 G N 0.560 109.498 108.800 0.231 0.000 2.153 138 G HA2 -0.259 3.702 3.960 0.002 0.000 0.252 138 G HA3 -0.259 3.702 3.960 0.002 0.000 0.252 138 G C -0.427 174.502 174.900 0.048 0.000 0.994 138 G CA -0.264 44.910 45.100 0.124 0.000 0.698 138 G HN 0.538 nan 8.290 nan 0.000 0.521 139 Q N 0.261 120.042 119.800 -0.032 0.000 2.290 139 Q HA 0.647 4.988 4.340 0.002 0.000 0.259 139 Q C 0.175 176.115 176.000 -0.100 0.000 0.941 139 Q CA 0.188 55.855 55.803 -0.227 0.000 0.912 139 Q CB 1.922 30.237 28.738 -0.706 0.000 1.244 139 Q HN 0.791 nan 8.270 nan 0.000 0.441 140 S N 0.592 116.296 115.700 0.006 0.000 2.643 140 S HA 0.479 4.951 4.470 0.002 0.000 0.270 140 S C -0.705 173.912 174.600 0.028 0.000 1.166 140 S CA -0.758 57.523 58.200 0.136 0.000 0.815 140 S CB 0.321 63.630 63.200 0.181 0.000 1.139 140 S HN 0.503 nan 8.310 nan 0.000 0.472 141 F N 0.993 121.071 119.950 0.214 0.000 2.695 141 F HA 0.352 4.881 4.527 0.003 0.000 0.303 141 F C 1.755 177.487 175.800 -0.113 0.000 1.091 141 F CA -0.114 57.809 58.000 -0.128 0.000 1.300 141 F CB 0.295 39.196 39.000 -0.165 0.000 1.071 141 F HN 0.471 nan 8.300 nan 0.000 0.578 142 Q N -0.084 119.826 119.800 0.183 0.000 2.875 142 Q HA 0.153 4.494 4.340 0.002 0.000 0.285 142 Q C 0.036 176.127 176.000 0.151 0.000 1.123 142 Q CA -0.113 55.782 55.803 0.152 0.000 0.476 142 Q CB -0.260 28.561 28.738 0.138 0.000 4.981 142 Q HN -0.058 nan 8.270 nan 0.000 0.362 143 E N 0.342 120.611 120.200 0.115 0.000 2.351 143 E HA 0.382 4.733 4.350 0.002 0.000 0.266 143 E C 0.242 176.883 176.600 0.069 0.000 1.031 143 E CA 1.093 57.543 56.400 0.084 0.000 0.911 143 E CB 0.342 30.079 29.700 0.061 0.000 0.986 143 E HN 0.659 nan 8.360 nan 0.000 0.446 144 G N 2.737 111.565 108.800 0.046 0.000 2.157 144 G HA2 -0.328 3.633 3.960 0.002 0.000 0.248 144 G HA3 -0.328 3.633 3.960 0.002 0.000 0.248 144 G C -0.264 174.616 174.900 -0.032 0.000 0.979 144 G CA -0.001 45.091 45.100 -0.013 0.000 0.650 144 G HN 0.519 nan 8.290 nan 0.000 0.529 145 Y N 0.773 121.018 120.300 -0.091 0.000 2.442 145 Y HA 0.456 5.008 4.550 0.003 0.000 0.330 145 Y C 0.732 176.567 175.900 -0.109 0.000 1.129 145 Y CA 0.078 58.105 58.100 -0.123 0.000 1.365 145 Y CB 1.162 39.622 38.460 0.001 0.000 1.233 145 Y HN 0.681 nan 8.280 nan 0.000 0.529 146 A N 3.902 126.240 122.820 -0.804 0.000 2.538 146 A HA 0.449 4.770 4.320 0.002 0.000 0.276 146 A C 1.053 178.251 177.584 -0.643 0.000 0.908 146 A CA 0.118 51.772 52.037 -0.638 0.000 1.042 146 A CB -0.785 17.982 19.000 -0.388 0.000 1.218 146 A HN 1.727 nan 8.150 nan 0.000 0.517 147 G N -0.088 108.068 108.800 -1.074 0.000 2.160 147 G HA2 -0.229 3.732 3.960 0.002 0.000 0.251 147 G HA3 -0.229 3.732 3.960 0.002 0.000 0.251 147 G C 0.092 174.994 174.900 0.003 0.000 1.008 147 G CA 0.734 45.638 45.100 -0.327 0.000 0.724 147 G HN 1.257 nan 8.290 nan 0.000 0.514 148 I N -0.690 119.686 120.570 -0.323 0.000 2.545 148 I HA 0.811 4.983 4.170 0.002 0.000 0.292 148 I C -0.786 175.010 176.117 -0.536 0.000 1.040 148 I CA -1.524 59.651 61.300 -0.208 0.000 1.068 148 I CB 1.141 38.872 38.000 -0.448 0.000 1.251 148 I HN -0.068 nan 8.210 nan 0.000 0.424 149 F N 5.015 125.076 119.950 0.184 0.000 2.603 149 F HA 0.590 5.118 4.527 0.002 0.000 0.317 149 F C -0.389 175.394 175.800 -0.028 0.000 1.066 149 F CA -0.479 57.538 58.000 0.028 0.000 0.941 149 F CB 1.860 40.917 39.000 0.095 0.000 1.291 149 F HN 0.526 nan 8.300 nan 0.000 0.472 150 H N -1.147 117.628 119.070 -0.493 0.000 2.961 150 H HA 0.801 5.358 4.556 0.002 0.000 0.371 150 H C -2.151 172.634 175.328 -0.903 0.000 1.190 150 H CA -1.111 54.621 56.048 -0.526 0.000 1.138 150 H CB 2.235 31.639 29.762 -0.596 0.000 1.816 150 H HN 0.420 nan 8.280 nan 0.000 0.551 151 F N 0.074 120.003 119.950 -0.035 0.000 2.613 151 F HA 0.351 4.879 4.527 0.002 0.000 0.310 151 F C -0.662 175.110 175.800 -0.047 0.000 1.085 151 F CA -0.840 57.119 58.000 -0.069 0.000 0.945 151 F CB 2.825 41.877 39.000 0.086 0.000 1.298 151 F HN 0.544 nan 8.300 nan 0.000 0.455 152 Q N 3.016 122.897 119.800 0.135 0.000 2.322 152 Q HA 0.727 5.068 4.340 0.002 0.000 0.265 152 Q C -1.359 174.858 176.000 0.363 0.000 0.985 152 Q CA -0.634 55.268 55.803 0.164 0.000 0.849 152 Q CB 2.764 31.507 28.738 0.010 0.000 1.274 152 Q HN 0.540 nan 8.270 nan 0.000 0.449 153 L N 0.754 122.212 121.223 0.392 0.000 2.354 153 L HA 0.525 4.866 4.340 0.002 0.000 0.264 153 L C -0.784 176.340 176.870 0.423 0.000 1.008 153 L CA -0.999 54.104 54.840 0.439 0.000 0.819 153 L CB 2.139 44.249 42.059 0.086 0.000 1.339 153 L HN 0.579 nan 8.230 nan 0.000 0.420 154 W N 3.453 124.782 121.300 0.048 0.000 2.335 154 W HA 0.349 5.010 4.660 0.002 0.000 0.306 154 W C -0.925 175.440 176.519 -0.256 0.000 1.216 154 W CA -0.010 57.150 57.345 -0.307 0.000 1.237 154 W CB 1.381 30.509 29.460 -0.554 0.000 1.243 154 W HN 0.579 nan 8.180 nan 0.000 0.493 155 Q N 5.470 125.007 119.800 -0.438 0.000 2.268 155 Q HA 0.209 4.550 4.340 0.002 0.000 0.266 155 Q C -0.722 174.940 176.000 -0.564 0.000 1.006 155 Q CA -0.558 54.912 55.803 -0.555 0.000 0.824 155 Q CB 1.315 29.650 28.738 -0.672 0.000 1.306 155 Q HN 0.395 nan 8.270 nan 0.000 0.424 156 F N 1.889 121.715 119.950 -0.208 0.000 3.039 156 F HA -0.210 4.319 4.527 0.002 0.000 0.287 156 F C 1.010 176.619 175.800 -0.320 0.000 0.956 156 F CA 1.511 59.401 58.000 -0.184 0.000 0.971 156 F CB -2.143 36.789 39.000 -0.112 0.000 0.943 156 F HN 0.940 nan 8.300 nan 0.000 0.766 157 G N -0.264 108.341 108.800 -0.325 0.000 2.160 157 G HA2 -0.145 3.817 3.960 0.002 0.000 0.251 157 G HA3 -0.145 3.817 3.960 0.002 0.000 0.251 157 G C 0.084 174.331 174.900 -1.087 0.000 1.008 157 G CA 0.672 45.495 45.100 -0.463 0.000 0.724 157 G HN 1.159 nan 8.290 nan 0.000 0.514 158 E N -2.043 117.199 120.200 -1.597 0.000 2.416 158 E HA 0.467 4.818 4.350 0.002 0.000 0.280 158 E C -0.902 175.090 176.600 -1.014 0.000 1.055 158 E CA -1.583 54.060 56.400 -1.261 0.000 0.825 158 E CB 0.573 29.988 29.700 -0.476 0.000 1.312 158 E HN 0.197 nan 8.360 nan 0.000 0.452 159 W N 1.824 122.902 121.300 -0.369 0.000 2.266 159 W HA 0.420 5.081 4.660 0.002 0.000 0.317 159 W C 0.058 176.537 176.519 -0.067 0.000 1.310 159 W CA -0.451 56.854 57.345 -0.066 0.000 1.207 159 W CB 1.460 30.975 29.460 0.091 0.000 1.199 159 W HN 0.425 nan 8.180 nan 0.000 0.544 160 V N 0.569 120.613 119.914 0.216 0.000 2.680 160 V HA 0.440 4.561 4.120 0.002 0.000 0.309 160 V C -0.663 175.529 176.094 0.162 0.000 1.052 160 V CA -1.088 61.294 62.300 0.137 0.000 0.908 160 V CB 1.971 33.824 31.823 0.049 0.000 1.001 160 V HN 0.547 nan 8.190 nan 0.000 0.431 161 D N 2.803 123.303 120.400 0.167 0.000 2.317 161 D HA 0.464 5.106 4.640 0.002 0.000 0.234 161 D C -0.926 175.494 176.300 0.200 0.000 1.112 161 D CA -0.088 54.014 54.000 0.171 0.000 0.840 161 D CB 1.993 42.907 40.800 0.190 0.000 1.078 161 D HN 0.532 nan 8.370 nan 0.000 0.486 162 V N 4.682 124.699 119.914 0.171 0.000 2.398 162 V HA 0.265 4.387 4.120 0.002 0.000 0.286 162 V C 0.649 176.902 176.094 0.265 0.000 1.026 162 V CA -0.831 61.586 62.300 0.194 0.000 0.868 162 V CB 1.358 33.185 31.823 0.007 0.000 0.982 162 V HN 0.442 nan 8.190 nan 0.000 0.443 163 V N 4.269 124.362 119.914 0.298 0.000 2.834 163 V HA 0.981 5.102 4.120 0.002 0.000 0.313 163 V C -0.275 176.062 176.094 0.405 0.000 1.060 163 V CA -0.564 61.922 62.300 0.309 0.000 0.989 163 V CB 1.832 33.774 31.823 0.199 0.000 1.041 163 V HN 0.928 nan 8.190 nan 0.000 0.459 164 V N 0.240 120.444 119.914 0.482 0.000 3.120 164 V HA 0.706 4.828 4.120 0.002 0.000 0.303 164 V C -0.906 175.586 176.094 0.664 0.000 1.238 164 V CA -0.581 62.059 62.300 0.566 0.000 1.008 164 V CB 1.461 33.610 31.823 0.544 0.000 1.064 164 V HN 1.192 nan 8.190 nan 0.000 0.434 165 D N 0.678 121.460 120.400 0.636 0.000 2.387 165 D HA 0.351 4.992 4.640 0.002 0.000 0.251 165 D C 0.356 177.015 176.300 0.599 0.000 1.141 165 D CA -0.064 54.293 54.000 0.595 0.000 0.987 165 D CB 0.873 41.861 40.800 0.314 0.000 1.116 165 D HN 0.754 nan 8.370 nan 0.000 0.491 166 D N -0.040 120.724 120.400 0.606 0.000 2.336 166 D HA 0.013 4.654 4.640 0.002 0.000 0.228 166 D C 0.130 176.722 176.300 0.487 0.000 1.120 166 D CA -0.381 53.995 54.000 0.627 0.000 0.839 166 D CB -0.608 40.691 40.800 0.831 0.000 0.932 166 D HN 0.297 nan 8.370 nan 0.000 0.509 167 L N 0.817 122.320 121.223 0.466 0.000 2.433 167 L HA 0.227 4.568 4.340 0.002 0.000 0.275 167 L C 0.107 177.354 176.870 0.629 0.000 1.128 167 L CA -0.024 55.102 54.840 0.477 0.000 0.875 167 L CB 0.543 42.858 42.059 0.428 0.000 1.171 167 L HN -0.085 nan 8.230 nan 0.000 0.463 168 L N 5.800 127.283 121.223 0.434 0.000 2.354 168 L HA 0.535 4.876 4.340 0.002 0.000 0.269 168 L C -2.310 174.528 176.870 -0.054 0.000 1.005 168 L CA -2.088 52.919 54.840 0.278 0.000 0.819 168 L CB 2.124 44.330 42.059 0.246 0.000 1.311 168 L HN 0.309 nan 8.230 nan 0.000 0.423 169 P HA 0.113 nan 4.420 nan 0.000 0.271 169 P C -0.927 176.112 177.300 -0.436 0.000 1.233 169 P CA -0.104 62.553 63.100 -0.738 0.000 0.764 169 P CB 0.687 31.852 31.700 -0.891 0.000 0.825 170 T N 0.483 114.842 114.554 -0.326 0.000 2.906 170 T HA 0.632 4.983 4.350 0.002 0.000 0.295 170 T C -1.009 173.565 174.700 -0.210 0.000 1.061 170 T CA -1.023 60.942 62.100 -0.225 0.000 1.000 170 T CB 1.931 70.736 68.868 -0.105 0.000 1.103 170 T HN 0.207 nan 8.240 nan 0.000 0.486 171 K N 1.225 121.507 120.400 -0.196 0.000 2.541 171 K HA 0.364 4.686 4.320 0.002 0.000 0.250 171 K C -0.909 175.617 176.600 -0.122 0.000 0.950 171 K CA -0.503 55.690 56.287 -0.156 0.000 0.805 171 K CB 0.810 33.195 32.500 -0.192 0.000 1.166 171 K HN 0.752 nan 8.250 nan 0.000 0.430 172 D N 3.285 123.635 120.400 -0.082 0.000 2.837 172 D HA -0.195 4.446 4.640 0.002 0.000 0.230 172 D C 0.629 176.892 176.300 -0.063 0.000 1.152 172 D CA 1.879 55.840 54.000 -0.065 0.000 0.736 172 D CB -1.140 39.619 40.800 -0.068 0.000 1.084 172 D HN 1.111 nan 8.370 nan 0.000 0.429 173 G N -0.826 107.939 108.800 -0.058 0.000 2.176 173 G HA2 -0.345 3.616 3.960 0.002 0.000 0.253 173 G HA3 -0.345 3.616 3.960 0.002 0.000 0.253 173 G C 0.244 175.112 174.900 -0.053 0.000 0.979 173 G CA 0.699 45.773 45.100 -0.043 0.000 0.641 173 G HN 0.482 nan 8.290 nan 0.000 0.530 174 K N -0.127 120.216 120.400 -0.096 0.000 2.259 174 K HA 0.652 4.974 4.320 0.002 0.000 0.249 174 K C 0.515 177.012 176.600 -0.172 0.000 0.942 174 K CA -1.001 55.208 56.287 -0.130 0.000 0.816 174 K CB 1.851 34.244 32.500 -0.179 0.000 1.155 174 K HN 0.118 nan 8.250 nan 0.000 0.428 175 L N 2.483 123.610 121.223 -0.160 0.000 2.490 175 L HA -0.048 4.294 4.340 0.002 0.000 0.274 175 L C 1.348 178.020 176.870 -0.330 0.000 1.201 175 L CA -0.196 54.536 54.840 -0.179 0.000 0.869 175 L CB 0.448 42.475 42.059 -0.053 0.000 1.123 175 L HN 0.542 nan 8.230 nan 0.000 0.484 176 V N 2.900 122.520 119.914 -0.490 0.000 2.599 176 V HA -0.091 4.030 4.120 0.002 0.000 0.245 176 V C 0.959 176.600 176.094 -0.755 0.000 1.046 176 V CA 1.151 63.004 62.300 -0.746 0.000 1.065 176 V CB -0.343 30.791 31.823 -1.148 0.000 0.703 176 V HN 0.470 nan 8.190 nan 0.000 0.464 177 F N -1.032 118.803 119.950 -0.191 0.000 2.537 177 F HA 0.422 4.950 4.527 0.002 0.000 0.232 177 F C 0.624 176.432 175.800 0.013 0.000 1.007 177 F CA -0.970 56.953 58.000 -0.129 0.000 1.042 177 F CB -0.555 38.301 39.000 -0.239 0.000 2.119 177 F HN -0.314 nan 8.300 nan 0.000 0.625 178 V N 2.164 122.197 119.914 0.198 0.000 2.673 178 V HA 0.156 4.278 4.120 0.002 0.000 0.303 178 V C -0.285 175.814 176.094 0.007 0.000 1.046 178 V CA 0.121 62.423 62.300 0.002 0.000 1.126 178 V CB -0.261 31.482 31.823 -0.134 0.000 0.934 178 V HN 0.714 nan 8.190 nan 0.000 0.487 179 H N 3.069 122.043 119.070 -0.160 0.000 2.985 179 H HA 0.566 5.123 4.556 0.002 0.000 0.360 179 H C -0.645 174.538 175.328 -0.242 0.000 1.221 179 H CA -0.736 55.185 56.048 -0.211 0.000 1.121 179 H CB 1.560 31.214 29.762 -0.180 0.000 1.854 179 H HN 0.546 nan 8.280 nan 0.000 0.551 180 S N -0.914 114.659 115.700 -0.211 0.000 2.654 180 S HA 0.516 4.987 4.470 0.002 0.000 0.283 180 S C 1.218 175.752 174.600 -0.110 0.000 1.180 180 S CA 0.015 58.082 58.200 -0.222 0.000 1.021 180 S CB 0.950 64.006 63.200 -0.240 0.000 1.018 180 S HN 0.800 nan 8.310 nan 0.000 0.532 181 A N 1.835 124.600 122.820 -0.091 0.000 2.121 181 A HA 0.081 4.402 4.320 0.002 0.000 0.218 181 A C 1.050 178.609 177.584 -0.043 0.000 1.154 181 A CA 0.929 52.942 52.037 -0.041 0.000 0.679 181 A CB -0.432 18.547 19.000 -0.034 0.000 0.795 181 A HN 0.715 nan 8.150 nan 0.000 0.458 182 Q N -0.034 119.725 119.800 -0.068 0.000 2.390 182 Q HA 0.509 4.850 4.340 0.002 0.000 0.249 182 Q C 1.043 176.961 176.000 -0.137 0.000 0.996 182 Q CA 0.277 56.036 55.803 -0.074 0.000 0.899 182 Q CB 0.844 29.550 28.738 -0.052 0.000 1.216 182 Q HN 0.226 nan 8.270 nan 0.000 0.465 183 G N 3.746 112.475 108.800 -0.118 0.000 2.485 183 G HA2 -0.332 3.629 3.960 0.002 0.000 0.221 183 G HA3 -0.332 3.629 3.960 0.002 0.000 0.221 183 G C 0.773 175.519 174.900 -0.256 0.000 1.115 183 G CA 1.036 46.040 45.100 -0.160 0.000 0.751 183 G HN 0.855 nan 8.290 nan 0.000 0.567 184 N N -0.994 117.584 118.700 -0.204 0.000 2.235 184 N HA 0.164 4.905 4.740 0.002 0.000 0.209 184 N C 0.285 175.627 175.510 -0.279 0.000 1.122 184 N CA -0.221 52.735 53.050 -0.158 0.000 0.845 184 N CB 0.363 38.858 38.487 0.013 0.000 1.004 184 N HN 0.314 nan 8.380 nan 0.000 0.499 185 E N 0.209 120.114 120.200 -0.491 0.000 2.156 185 E HA 0.170 4.521 4.350 0.002 0.000 0.279 185 E C -0.904 175.297 176.600 -0.665 0.000 0.965 185 E CA -0.705 55.504 56.400 -0.319 0.000 0.789 185 E CB 0.634 30.265 29.700 -0.116 0.000 1.098 185 E HN 0.290 nan 8.360 nan 0.000 0.397 186 F N 3.741 123.715 119.950 0.040 0.000 2.706 186 F HA 0.107 4.636 4.527 0.002 0.000 0.313 186 F C 1.412 177.170 175.800 -0.071 0.000 1.096 186 F CA -0.802 57.208 58.000 0.016 0.000 1.219 186 F CB 0.135 39.220 39.000 0.142 0.000 1.051 186 F HN 0.639 nan 8.300 nan 0.000 0.568 187 W N 1.200 122.341 121.300 -0.265 0.000 2.335 187 W HA -0.209 4.452 4.660 0.001 0.000 0.311 187 W C 1.894 178.301 176.519 -0.187 0.000 1.213 187 W CA 1.670 58.693 57.345 -0.537 0.000 1.274 187 W CB -1.562 27.287 29.460 -1.018 0.000 1.148 187 W HN 0.164 nan 8.180 nan 0.000 0.498 188 S N 1.680 116.564 115.700 -1.360 0.000 2.402 188 S HA 0.002 4.474 4.470 0.002 0.000 0.229 188 S C 2.225 176.507 174.600 -0.531 0.000 1.021 188 S CA 1.495 58.934 58.200 -1.270 0.000 0.974 188 S CB -0.992 61.342 63.200 -1.442 0.000 0.800 188 S HN 0.348 nan 8.310 nan 0.000 0.484 189 A N 1.939 124.589 122.820 -0.283 0.000 1.930 189 A HA 0.186 4.508 4.320 0.002 0.000 0.217 189 A C 2.281 179.936 177.584 0.119 0.000 1.175 189 A CA 1.286 53.326 52.037 0.005 0.000 0.627 189 A CB -0.773 18.328 19.000 0.169 0.000 0.815 189 A HN 0.529 nan 8.150 nan 0.000 0.443 190 L N -1.104 120.211 121.223 0.153 0.000 2.156 190 L HA -0.081 4.261 4.340 0.002 0.000 0.208 190 L C 2.439 179.320 176.870 0.019 0.000 1.095 190 L CA 0.620 55.646 54.840 0.310 0.000 0.770 190 L CB -0.375 42.038 42.059 0.591 0.000 0.914 190 L HN 0.435 nan 8.230 nan 0.000 0.439 191 L N 0.076 121.009 121.223 -0.484 0.000 2.056 191 L HA -0.179 4.162 4.340 0.002 0.000 0.207 191 L C 2.408 179.113 176.870 -0.275 0.000 1.078 191 L CA 1.755 56.044 54.840 -0.917 0.000 0.749 191 L CB -0.600 40.961 42.059 -0.830 0.000 0.901 191 L HN 0.276 nan 8.230 nan 0.000 0.433 192 E N -0.542 119.549 120.200 -0.180 0.000 2.150 192 E HA -0.279 4.073 4.350 0.002 0.000 0.193 192 E C 2.180 178.762 176.600 -0.030 0.000 0.985 192 E CA 1.042 57.391 56.400 -0.085 0.000 0.814 192 E CB -0.042 29.627 29.700 -0.052 0.000 0.752 192 E HN 0.513 nan 8.360 nan 0.000 0.466 193 K N 0.070 120.503 120.400 0.056 0.000 2.097 193 K HA -0.104 4.217 4.320 0.002 0.000 0.205 193 K C 2.020 178.572 176.600 -0.080 0.000 1.050 193 K CA 0.975 57.293 56.287 0.051 0.000 0.938 193 K CB -0.115 32.606 32.500 0.367 0.000 0.718 193 K HN 0.128 nan 8.250 nan 0.000 0.442 194 A N 0.179 123.006 122.820 0.013 0.000 1.933 194 A HA -0.172 4.149 4.320 0.002 0.000 0.218 194 A C 1.878 179.354 177.584 -0.179 0.000 1.175 194 A CA 1.201 53.230 52.037 -0.013 0.000 0.628 194 A CB -0.727 18.347 19.000 0.123 0.000 0.814 194 A HN 0.423 nan 8.150 nan 0.000 0.444 195 Y N -0.263 119.907 120.300 -0.217 0.000 2.242 195 Y HA -0.040 4.511 4.550 0.002 0.000 0.291 195 Y C 2.846 178.586 175.900 -0.267 0.000 1.137 195 Y CA 1.028 59.002 58.100 -0.210 0.000 1.181 195 Y CB -0.256 38.088 38.460 -0.194 0.000 0.989 195 Y HN 0.339 nan 8.280 nan 0.000 0.527 196 A N -0.064 122.597 122.820 -0.265 0.000 1.930 196 A HA -0.212 4.109 4.320 0.002 0.000 0.217 196 A C 2.214 179.433 177.584 -0.608 0.000 1.175 196 A CA 1.815 53.586 52.037 -0.444 0.000 0.627 196 A CB -0.570 17.858 19.000 -0.954 0.000 0.815 196 A HN 0.422 nan 8.150 nan 0.000 0.443 197 K N -0.180 119.656 120.400 -0.939 0.000 2.025 197 K HA -0.080 4.242 4.320 0.002 0.000 0.207 197 K C 1.751 178.149 176.600 -0.337 0.000 1.049 197 K CA 1.625 57.260 56.287 -1.088 0.000 0.933 197 K CB -0.257 31.791 32.500 -0.754 0.000 0.714 197 K HN 0.210 nan 8.250 nan 0.000 0.438 198 V N 2.288 122.043 119.914 -0.265 0.000 2.407 198 V HA -0.206 3.916 4.120 0.002 0.000 0.248 198 V C 1.684 177.758 176.094 -0.033 0.000 1.055 198 V CA 1.755 63.948 62.300 -0.179 0.000 1.049 198 V CB -0.479 31.061 31.823 -0.471 0.000 0.662 198 V HN 0.417 nan 8.190 nan 0.000 0.455 199 N N -0.619 118.058 118.700 -0.038 0.000 2.336 199 N HA 0.106 4.847 4.740 0.002 0.000 0.189 199 N C 1.575 177.157 175.510 0.120 0.000 1.113 199 N CA 1.008 54.096 53.050 0.064 0.000 0.858 199 N CB 1.274 39.828 38.487 0.113 0.000 0.970 199 N HN 0.588 nan 8.380 nan 0.000 0.471 200 G N 0.831 109.710 108.800 0.130 0.000 2.308 200 G HA2 -0.270 3.692 3.960 0.002 0.000 0.221 200 G HA3 -0.270 3.692 3.960 0.002 0.000 0.221 200 G C 0.114 175.261 174.900 0.412 0.000 1.032 200 G CA 0.373 45.632 45.100 0.265 0.000 0.623 200 G HN 0.622 nan 8.290 nan 0.000 0.506 201 S N -1.940 113.958 115.700 0.329 0.000 2.611 201 S HA 0.624 5.095 4.470 0.002 0.000 0.268 201 S C 0.231 174.975 174.600 0.240 0.000 1.156 201 S CA 0.110 58.549 58.200 0.398 0.000 0.817 201 S CB 0.767 64.152 63.200 0.307 0.000 1.122 201 S HN 0.417 nan 8.310 nan 0.000 0.466 202 Y N 0.697 121.111 120.300 0.191 0.000 2.242 202 Y HA 0.061 4.612 4.550 0.002 0.000 0.291 202 Y C 2.639 178.480 175.900 -0.098 0.000 1.137 202 Y CA 1.889 59.942 58.100 -0.080 0.000 1.181 202 Y CB -0.003 38.188 38.460 -0.448 0.000 0.989 202 Y HN 0.916 nan 8.280 nan 0.000 0.527 203 E N 0.073 120.342 120.200 0.115 0.000 2.204 203 E HA -0.184 4.167 4.350 0.002 0.000 0.195 203 E C 2.121 178.797 176.600 0.126 0.000 0.990 203 E CA 0.689 57.095 56.400 0.011 0.000 0.821 203 E CB -0.112 29.440 29.700 -0.246 0.000 0.750 203 E HN 0.441 nan 8.360 nan 0.000 0.477 204 A N 0.431 123.389 122.820 0.230 0.000 2.172 204 A HA -0.063 4.258 4.320 0.002 0.000 0.216 204 A C 1.839 179.572 177.584 0.248 0.000 1.154 204 A CA 0.600 52.792 52.037 0.259 0.000 0.701 204 A CB -0.248 18.895 19.000 0.240 0.000 0.789 204 A HN 0.283 nan 8.150 nan 0.000 0.465 205 L N -0.805 120.567 121.223 0.248 0.000 2.592 205 L HA 0.121 4.463 4.340 0.002 0.000 0.227 205 L C 0.684 177.825 176.870 0.451 0.000 1.127 205 L CA -0.130 54.945 54.840 0.392 0.000 0.884 205 L CB 0.043 42.207 42.059 0.175 0.000 1.065 205 L HN 0.120 nan 8.230 nan 0.000 0.457 206 S N 0.986 116.844 115.700 0.264 0.000 2.422 206 S HA 0.494 4.965 4.470 0.002 0.000 0.283 206 S C 0.507 175.227 174.600 0.201 0.000 1.163 206 S CA 0.120 58.453 58.200 0.221 0.000 1.054 206 S CB 0.336 63.599 63.200 0.105 0.000 0.967 206 S HN 0.533 nan 8.310 nan 0.000 0.499 207 G N 2.786 111.727 108.800 0.236 0.000 3.405 207 G HA2 0.285 4.246 3.960 0.002 0.000 0.676 207 G HA3 0.285 4.246 3.960 0.002 0.000 0.676 207 G C -0.110 174.640 174.900 -0.250 0.000 1.039 207 G CA -0.447 44.685 45.100 0.054 0.000 0.855 207 G HN 1.124 nan 8.290 nan 0.000 0.443 208 G N -0.697 107.750 108.800 -0.589 0.000 2.570 208 G HA2 0.750 4.711 3.960 0.002 0.000 0.310 208 G HA3 0.750 4.711 3.960 0.002 0.000 0.310 208 G C -0.839 173.610 174.900 -0.752 0.000 1.266 208 G CA 0.394 44.774 45.100 -1.200 0.000 0.825 208 G HN 1.994 nan 8.290 nan 0.000 0.483 209 C N 0.137 119.015 119.300 -0.703 0.000 2.441 209 C HA 0.658 5.119 4.460 0.002 0.000 0.318 209 C C 2.018 176.976 174.990 -0.053 0.000 1.222 209 C CA 0.446 59.335 59.018 -0.214 0.000 1.474 209 C CB 0.555 28.265 27.740 -0.051 0.000 2.125 209 C HN 0.843 nan 8.230 nan 0.000 0.479 210 T N 2.510 117.034 114.554 -0.050 0.000 2.778 210 T HA -0.147 4.204 4.350 0.002 0.000 0.269 210 T C 1.940 176.335 174.700 -0.509 0.000 1.050 210 T CA 2.173 64.096 62.100 -0.294 0.000 1.137 210 T CB -0.096 68.460 68.868 -0.520 0.000 0.860 210 T HN 0.799 nan 8.240 nan 0.000 0.468 211 S N 1.266 116.865 115.700 -0.169 0.000 2.365 211 S HA -0.181 4.290 4.470 0.002 0.000 0.225 211 S C 2.127 176.781 174.600 0.090 0.000 1.039 211 S CA 1.312 59.566 58.200 0.090 0.000 1.033 211 S CB -0.319 63.081 63.200 0.334 0.000 0.887 211 S HN 0.641 nan 8.310 nan 0.000 0.447 212 E N 0.920 121.147 120.200 0.045 0.000 2.110 212 E HA -0.094 4.257 4.350 0.002 0.000 0.193 212 E C 2.337 178.983 176.600 0.078 0.000 0.988 212 E CA 1.028 57.461 56.400 0.055 0.000 0.804 212 E CB -0.226 29.468 29.700 -0.010 0.000 0.745 212 E HN 0.533 nan 8.360 nan 0.000 0.458 213 A N 0.946 123.814 122.820 0.080 0.000 1.929 213 A HA -0.116 4.205 4.320 0.002 0.000 0.216 213 A C 1.825 179.248 177.584 -0.270 0.000 1.176 213 A CA 0.745 52.674 52.037 -0.181 0.000 0.628 213 A CB -0.457 18.392 19.000 -0.251 0.000 0.816 213 A HN 0.112 nan 8.150 nan 0.000 0.444 214 F N 0.573 120.477 119.950 -0.077 0.000 2.134 214 F HA -0.112 4.416 4.527 0.002 0.000 0.299 214 F C 2.340 178.136 175.800 -0.007 0.000 1.097 214 F CA 1.425 59.446 58.000 0.036 0.000 1.264 214 F CB -1.027 38.020 39.000 0.080 0.000 1.001 214 F HN 0.371 nan 8.300 nan 0.000 0.479 215 E N -0.377 119.921 120.200 0.165 0.000 2.152 215 E HA -0.185 4.166 4.350 0.002 0.000 0.192 215 E C 1.512 178.086 176.600 -0.043 0.000 0.983 215 E CA 1.249 57.657 56.400 0.013 0.000 0.818 215 E CB -0.221 29.494 29.700 0.025 0.000 0.758 215 E HN 0.330 nan 8.360 nan 0.000 0.467 216 D N -0.745 119.639 120.400 -0.028 0.000 2.312 216 D HA -0.089 4.552 4.640 0.002 0.000 0.211 216 D C 0.731 177.147 176.300 0.193 0.000 0.964 216 D CA 0.725 54.734 54.000 0.014 0.000 0.877 216 D CB 0.164 40.923 40.800 -0.067 0.000 0.924 216 D HN 0.109 nan 8.370 nan 0.000 0.515 217 F N -0.893 119.214 119.950 0.262 0.000 2.717 217 F HA 0.188 4.716 4.527 0.002 0.000 0.295 217 F C 2.221 178.209 175.800 0.313 0.000 1.117 217 F CA 0.538 58.732 58.000 0.324 0.000 1.361 217 F CB -0.287 38.864 39.000 0.251 0.000 1.112 217 F HN -0.026 nan 8.300 nan 0.000 0.594 218 T N -5.321 109.360 114.554 0.212 0.000 3.028 218 T HA 0.430 4.781 4.350 0.002 0.000 0.250 218 T C 1.715 176.087 174.700 -0.548 0.000 0.979 218 T CA 0.640 62.744 62.100 0.006 0.000 1.004 218 T CB 0.385 69.231 68.868 -0.035 0.000 1.120 218 T HN 0.236 nan 8.240 nan 0.000 0.482 219 G N 1.090 109.319 108.800 -0.951 0.000 2.141 219 G HA2 0.049 4.010 3.960 0.002 0.000 0.242 219 G HA3 0.049 4.010 3.960 0.002 0.000 0.242 219 G C 0.466 174.828 174.900 -0.897 0.000 0.982 219 G CA 0.050 43.994 45.100 -1.927 0.000 0.662 219 G HN 1.018 nan 8.290 nan 0.000 0.527 220 G N -1.520 107.003 108.800 -0.461 0.000 2.583 220 G HA2 0.733 4.695 3.960 0.002 0.000 0.280 220 G HA3 0.733 4.695 3.960 0.002 0.000 0.280 220 G C -0.496 174.322 174.900 -0.136 0.000 1.376 220 G CA -0.035 44.923 45.100 -0.236 0.000 1.043 220 G HN 1.029 nan 8.290 nan 0.000 0.538 221 V N -0.038 119.836 119.914 -0.067 0.000 2.531 221 V HA 0.392 4.513 4.120 0.002 0.000 0.301 221 V C -0.098 176.006 176.094 0.017 0.000 1.034 221 V CA -0.729 61.553 62.300 -0.029 0.000 0.865 221 V CB 1.516 33.313 31.823 -0.044 0.000 0.995 221 V HN 0.738 nan 8.190 nan 0.000 0.424 222 T N 4.235 118.833 114.554 0.074 0.000 2.832 222 T HA 0.347 4.698 4.350 0.002 0.000 0.296 222 T C -0.118 174.657 174.700 0.125 0.000 0.968 222 T CA -0.302 61.907 62.100 0.181 0.000 1.107 222 T CB 0.656 69.741 68.868 0.363 0.000 0.916 222 T HN 0.710 nan 8.240 nan 0.000 0.517 223 E N 1.734 122.037 120.200 0.173 0.000 2.175 223 E HA 0.244 4.595 4.350 0.002 0.000 0.278 223 E C -0.850 175.911 176.600 0.268 0.000 0.969 223 E CA -0.719 55.728 56.400 0.078 0.000 0.796 223 E CB 0.992 30.686 29.700 -0.011 0.000 1.104 223 E HN 0.488 nan 8.360 nan 0.000 0.395 224 W N 2.160 123.372 121.300 -0.147 0.000 2.496 224 W HA 0.325 4.986 4.660 0.002 0.000 0.327 224 W C -0.647 175.727 176.519 -0.242 0.000 1.086 224 W CA -0.761 56.540 57.345 -0.074 0.000 1.222 224 W CB 0.350 29.790 29.460 -0.034 0.000 1.304 224 W HN 0.473 nan 8.180 nan 0.000 0.547 225 Y N 1.567 122.010 120.300 0.238 0.000 2.376 225 Y HA 0.152 4.703 4.550 0.002 0.000 0.340 225 Y C 0.210 176.170 175.900 0.100 0.000 0.965 225 Y CA -0.973 57.220 58.100 0.156 0.000 1.078 225 Y CB 1.513 40.058 38.460 0.142 0.000 1.193 225 Y HN 0.184 nan 8.280 nan 0.000 0.452 226 D N 3.916 124.449 120.400 0.222 0.000 2.365 226 D HA 0.153 4.794 4.640 0.002 0.000 0.237 226 D C 0.562 176.931 176.300 0.115 0.000 1.190 226 D CA 0.163 54.239 54.000 0.127 0.000 0.867 226 D CB 1.009 41.869 40.800 0.100 0.000 1.050 226 D HN 0.685 nan 8.370 nan 0.000 0.491 227 L N 2.887 124.143 121.223 0.055 0.000 2.551 227 L HA -0.086 4.255 4.340 0.002 0.000 0.228 227 L C 2.040 178.895 176.870 -0.024 0.000 1.153 227 L CA 0.567 55.407 54.840 0.000 0.000 0.851 227 L CB -0.089 41.901 42.059 -0.115 0.000 0.959 227 L HN 0.406 nan 8.230 nan 0.000 0.451 228 Q N 0.041 119.838 119.800 -0.006 0.000 2.354 228 Q HA -0.012 4.330 4.340 0.002 0.000 0.203 228 Q C 0.744 176.754 176.000 0.017 0.000 0.933 228 Q CA 0.695 56.493 55.803 -0.009 0.000 0.901 228 Q CB 0.380 29.113 28.738 -0.009 0.000 1.007 228 Q HN 0.368 nan 8.270 nan 0.000 0.495 229 K N 0.452 120.879 120.400 0.044 0.000 3.084 229 K HA 0.343 4.665 4.320 0.002 0.000 0.210 229 K C -0.967 175.690 176.600 0.096 0.000 1.137 229 K CA -0.360 55.964 56.287 0.062 0.000 1.010 229 K CB 1.349 33.886 32.500 0.061 0.000 0.806 229 K HN -0.005 nan 8.250 nan 0.000 0.460 230 A N 2.989 125.866 122.820 0.095 0.000 2.488 230 A HA 0.212 4.533 4.320 0.002 0.000 0.249 230 A C -1.777 175.893 177.584 0.144 0.000 1.083 230 A CA -0.865 51.254 52.037 0.138 0.000 0.768 230 A CB -0.371 18.695 19.000 0.111 0.000 1.017 230 A HN 0.184 nan 8.150 nan 0.000 0.496 231 P HA 0.097 nan 4.420 nan 0.000 0.272 231 P C 0.890 178.275 177.300 0.142 0.000 1.223 231 P CA 0.116 63.304 63.100 0.146 0.000 0.784 231 P CB 0.926 32.725 31.700 0.165 0.000 0.923 232 S N 0.446 116.214 115.700 0.114 0.000 2.440 232 S HA -0.185 4.286 4.470 0.002 0.000 0.238 232 S C 0.969 175.634 174.600 0.108 0.000 1.010 232 S CA 1.338 59.603 58.200 0.109 0.000 0.972 232 S CB -0.774 62.473 63.200 0.079 0.000 0.774 232 S HN 0.663 nan 8.310 nan 0.000 0.501 233 D N 0.268 120.722 120.400 0.090 0.000 2.424 233 D HA 0.152 4.794 4.640 0.002 0.000 0.220 233 D C 1.328 177.645 176.300 0.027 0.000 1.150 233 D CA -0.412 53.621 54.000 0.055 0.000 0.831 233 D CB -0.133 40.689 40.800 0.036 0.000 0.981 233 D HN 0.342 nan 8.370 nan 0.000 0.500 234 L N 0.070 121.341 121.223 0.079 0.000 2.079 234 L HA -0.129 4.213 4.340 0.002 0.000 0.210 234 L C 2.033 178.823 176.870 -0.133 0.000 1.081 234 L CA 1.520 56.380 54.840 0.032 0.000 0.752 234 L CB -0.841 41.356 42.059 0.230 0.000 0.896 234 L HN 0.143 nan 8.230 nan 0.000 0.433 235 Y N -0.400 119.632 120.300 -0.447 0.000 2.224 235 Y HA -0.275 4.276 4.550 0.002 0.000 0.289 235 Y C 2.575 178.224 175.900 -0.418 0.000 1.146 235 Y CA 1.845 59.466 58.100 -0.799 0.000 1.182 235 Y CB 0.062 37.922 38.460 -0.999 0.000 0.983 235 Y HN 0.333 nan 8.280 nan 0.000 0.524 236 Q N -0.172 119.496 119.800 -0.220 0.000 2.119 236 Q HA -0.164 4.177 4.340 0.002 0.000 0.201 236 Q C 2.236 178.105 176.000 -0.219 0.000 0.972 236 Q CA 1.751 57.435 55.803 -0.197 0.000 0.847 236 Q CB -0.066 28.623 28.738 -0.080 0.000 0.903 236 Q HN 0.583 nan 8.270 nan 0.000 0.433 237 I N 0.372 120.825 120.570 -0.195 0.000 2.315 237 I HA -0.270 3.901 4.170 0.002 0.000 0.248 237 I C 2.121 178.096 176.117 -0.238 0.000 1.117 237 I CA 1.042 62.238 61.300 -0.173 0.000 1.404 237 I CB -0.144 37.763 38.000 -0.155 0.000 1.071 237 I HN 0.188 nan 8.210 nan 0.000 0.419 238 I N 0.321 120.686 120.570 -0.342 0.000 2.252 238 I HA -0.281 3.890 4.170 0.002 0.000 0.245 238 I C 2.453 178.330 176.117 -0.401 0.000 1.102 238 I CA 1.338 62.410 61.300 -0.381 0.000 1.385 238 I CB -0.202 37.515 38.000 -0.472 0.000 1.064 238 I HN 0.190 nan 8.210 nan 0.000 0.414 239 L N 0.482 121.404 121.223 -0.501 0.000 2.017 239 L HA -0.241 4.100 4.340 0.002 0.000 0.208 239 L C 2.560 179.281 176.870 -0.249 0.000 1.073 239 L CA 1.634 56.226 54.840 -0.413 0.000 0.745 239 L CB -0.476 41.325 42.059 -0.430 0.000 0.894 239 L HN 0.189 nan 8.230 nan 0.000 0.432 240 K N -0.379 119.898 120.400 -0.205 0.000 2.097 240 K HA -0.097 4.224 4.320 0.002 0.000 0.205 240 K C 2.185 178.710 176.600 -0.124 0.000 1.050 240 K CA 1.155 57.360 56.287 -0.136 0.000 0.938 240 K CB -0.158 32.279 32.500 -0.105 0.000 0.718 240 K HN 0.277 nan 8.250 nan 0.000 0.442 241 A N 1.340 124.074 122.820 -0.143 0.000 1.898 241 A HA -0.106 4.215 4.320 0.002 0.000 0.216 241 A C 2.086 179.587 177.584 -0.139 0.000 1.181 241 A CA 1.158 53.120 52.037 -0.126 0.000 0.620 241 A CB -0.548 18.376 19.000 -0.128 0.000 0.819 241 A HN 0.143 nan 8.150 nan 0.000 0.442 242 L N -0.737 120.385 121.223 -0.168 0.000 2.141 242 L HA -0.135 4.206 4.340 0.002 0.000 0.209 242 L C 2.675 179.469 176.870 -0.127 0.000 1.094 242 L CA 1.355 56.098 54.840 -0.161 0.000 0.763 242 L CB -0.308 41.636 42.059 -0.193 0.000 0.908 242 L HN 0.473 nan 8.230 nan 0.000 0.437 243 E N 0.611 120.739 120.200 -0.120 0.000 2.152 243 E HA -0.178 4.173 4.350 0.002 0.000 0.192 243 E C 2.151 178.706 176.600 -0.075 0.000 0.983 243 E CA 0.945 57.291 56.400 -0.090 0.000 0.818 243 E CB 0.181 29.829 29.700 -0.087 0.000 0.758 243 E HN 0.425 nan 8.360 nan 0.000 0.467 244 R N -1.091 119.362 120.500 -0.078 0.000 2.276 244 R HA 0.001 4.342 4.340 0.002 0.000 0.203 244 R C 1.213 177.474 176.300 -0.066 0.000 1.017 244 R CA 0.634 56.696 56.100 -0.064 0.000 1.010 244 R CB 0.232 30.495 30.300 -0.061 0.000 0.900 244 R HN 0.282 nan 8.270 nan 0.000 0.469 245 G N 0.658 109.408 108.800 -0.083 0.000 2.131 245 G HA2 -0.243 3.718 3.960 0.002 0.000 0.223 245 G HA3 -0.243 3.718 3.960 0.002 0.000 0.223 245 G C -0.004 174.831 174.900 -0.109 0.000 0.990 245 G CA 0.077 45.124 45.100 -0.088 0.000 0.671 245 G HN 0.275 nan 8.290 nan 0.000 0.521 246 S N -0.225 115.400 115.700 -0.124 0.000 2.584 246 S HA 0.536 5.008 4.470 0.002 0.000 0.270 246 S C 0.793 175.251 174.600 -0.238 0.000 1.346 246 S CA -0.157 57.948 58.200 -0.160 0.000 1.018 246 S CB 0.849 63.968 63.200 -0.135 0.000 0.899 246 S HN 0.442 nan 8.310 nan 0.000 0.542 247 L N 2.657 123.648 121.223 -0.387 0.000 2.265 247 L HA 0.445 4.786 4.340 0.002 0.000 0.288 247 L C -1.047 175.379 176.870 -0.739 0.000 1.058 247 L CA -0.540 53.889 54.840 -0.684 0.000 0.809 247 L CB 0.248 41.619 42.059 -1.147 0.000 1.179 247 L HN 0.347 nan 8.230 nan 0.000 0.429 248 L N 2.946 123.966 121.223 -0.339 0.000 2.365 248 L HA 0.876 5.217 4.340 0.002 0.000 0.273 248 L C 0.291 177.308 176.870 0.246 0.000 1.000 248 L CA -0.054 54.770 54.840 -0.026 0.000 0.819 248 L CB 2.091 44.103 42.059 -0.078 0.000 1.284 248 L HN 0.607 nan 8.230 nan 0.000 0.418 249 G N 0.322 109.336 108.800 0.356 0.000 2.660 249 G HA2 0.717 4.678 3.960 0.002 0.000 0.294 249 G HA3 0.717 4.678 3.960 0.002 0.000 0.294 249 G C -1.424 173.530 174.900 0.089 0.000 1.369 249 G CA -0.555 44.681 45.100 0.227 0.000 0.912 249 G HN 0.899 nan 8.290 nan 0.000 0.479 250 C N -0.412 118.889 119.300 0.001 0.000 3.173 250 C HA 1.000 5.461 4.460 0.002 0.000 0.310 250 C C -0.094 174.919 174.990 0.038 0.000 1.306 250 C CA -0.516 58.460 59.018 -0.071 0.000 1.426 250 C CB 1.117 28.690 27.740 -0.279 0.000 1.800 250 C HN 1.631 nan 8.230 nan 0.000 0.470 251 S N 0.272 116.058 115.700 0.143 0.000 2.588 251 S HA 0.769 5.240 4.470 0.002 0.000 0.269 251 S C -1.431 173.303 174.600 0.224 0.000 1.157 251 S CA -0.736 57.634 58.200 0.283 0.000 0.824 251 S CB 0.778 64.031 63.200 0.089 0.000 1.126 251 S HN 0.920 nan 8.310 nan 0.000 0.464 252 I N 1.876 122.512 120.570 0.111 0.000 2.362 252 I HA 0.353 4.524 4.170 0.002 0.000 0.289 252 I C -0.253 175.851 176.117 -0.022 0.000 0.994 252 I CA -0.652 60.618 61.300 -0.048 0.000 1.158 252 I CB 1.219 39.118 38.000 -0.167 0.000 1.315 252 I HN 0.622 nan 8.210 nan 0.000 0.451 253 N N 6.246 124.919 118.700 -0.044 0.000 2.508 253 N HA 0.433 5.174 4.740 0.002 0.000 0.264 253 N C -0.624 174.874 175.510 -0.021 0.000 1.216 253 N CA -0.070 52.959 53.050 -0.036 0.000 0.943 253 N CB 0.868 39.329 38.487 -0.044 0.000 1.113 253 N HN 0.484 nan 8.380 nan 0.000 0.447 254 I N -2.234 118.331 120.570 -0.007 0.000 2.693 254 I HA 0.479 4.650 4.170 0.002 0.000 0.303 254 I C 0.633 176.753 176.117 0.004 0.000 1.025 254 I CA -0.753 60.548 61.300 0.002 0.000 1.086 254 I CB 2.257 40.266 38.000 0.016 0.000 1.268 254 I HN 0.487 nan 8.210 nan 0.000 0.440 255 S N 0.992 116.695 115.700 0.006 0.000 2.497 255 S HA 0.212 4.683 4.470 0.002 0.000 0.221 255 S C -0.000 174.607 174.600 0.012 0.000 1.037 255 S CA 0.101 58.306 58.200 0.008 0.000 0.920 255 S CB -0.655 62.548 63.200 0.005 0.000 0.800 255 S HN 0.879 nan 8.310 nan 0.000 0.505 256 D N 0.479 120.888 120.400 0.014 0.000 2.581 256 D HA 0.471 5.112 4.640 0.002 0.000 0.232 256 D C 0.956 177.269 176.300 0.022 0.000 1.143 256 D CA -0.918 53.092 54.000 0.018 0.000 0.881 256 D CB 0.926 41.736 40.800 0.016 0.000 1.500 256 D HN 0.170 nan 8.370 nan 0.000 0.458 257 I N -1.537 119.048 120.570 0.025 0.000 2.614 257 I HA -0.143 4.028 4.170 0.002 0.000 0.258 257 I C 1.898 178.034 176.117 0.031 0.000 1.189 257 I CA 0.519 61.837 61.300 0.030 0.000 1.462 257 I CB -0.446 37.572 38.000 0.030 0.000 1.092 257 I HN 0.355 nan 8.210 nan 0.000 0.442 258 R N 0.718 121.234 120.500 0.027 0.000 2.236 258 R HA 0.028 4.370 4.340 0.002 0.000 0.208 258 R C 0.241 176.558 176.300 0.029 0.000 1.036 258 R CA 1.053 57.169 56.100 0.026 0.000 1.001 258 R CB -0.653 29.660 30.300 0.021 0.000 0.896 258 R HN 0.304 nan 8.270 nan 0.000 0.464 259 D N 0.790 121.208 120.400 0.030 0.000 2.388 259 D HA 0.094 4.735 4.640 0.002 0.000 0.221 259 D C -0.675 175.650 176.300 0.042 0.000 1.133 259 D CA -0.168 53.850 54.000 0.031 0.000 0.831 259 D CB 0.322 41.136 40.800 0.023 0.000 0.962 259 D HN 0.010 nan 8.370 nan 0.000 0.502 260 L N 1.003 122.256 121.223 0.050 0.000 2.319 260 L HA 0.177 4.518 4.340 0.002 0.000 0.280 260 L C 0.619 177.540 176.870 0.085 0.000 1.099 260 L CA 0.205 55.085 54.840 0.067 0.000 0.828 260 L CB 0.014 42.113 42.059 0.067 0.000 1.150 260 L HN 0.171 nan 8.230 nan 0.000 0.442 261 E N 1.656 121.918 120.200 0.103 0.000 3.286 261 E HA -0.240 4.112 4.350 0.002 0.000 0.292 261 E C 0.097 176.760 176.600 0.104 0.000 0.928 261 E CA 0.628 57.101 56.400 0.123 0.000 0.982 261 E CB -1.429 28.388 29.700 0.195 0.000 1.500 261 E HN 0.809 nan 8.360 nan 0.000 0.441 262 A N 0.812 123.675 122.820 0.072 0.000 2.425 262 A HA 0.501 4.822 4.320 0.002 0.000 0.249 262 A C 0.355 177.969 177.584 0.050 0.000 1.084 262 A CA -0.125 51.948 52.037 0.060 0.000 0.781 262 A CB 0.293 19.320 19.000 0.045 0.000 1.019 262 A HN 0.256 nan 8.150 nan 0.000 0.490 263 I N 1.965 122.569 120.570 0.055 0.000 2.396 263 I HA 0.287 4.458 4.170 0.002 0.000 0.292 263 I C 1.171 177.313 176.117 0.042 0.000 0.999 263 I CA -0.333 60.994 61.300 0.045 0.000 1.310 263 I CB 1.551 39.581 38.000 0.050 0.000 1.404 263 I HN 0.805 nan 8.210 nan 0.000 0.496 264 T N 1.358 115.932 114.554 0.033 0.000 2.847 264 T HA 0.208 4.560 4.350 0.002 0.000 0.279 264 T C 0.818 175.567 174.700 0.081 0.000 0.984 264 T CA -0.295 61.840 62.100 0.057 0.000 0.988 264 T CB 0.892 69.783 68.868 0.037 0.000 1.040 264 T HN 0.509 nan 8.240 nan 0.000 0.528 265 F N 0.999 120.927 119.950 -0.036 0.000 2.216 265 F HA 0.104 4.632 4.527 0.003 0.000 0.300 265 F C 2.216 177.960 175.800 -0.093 0.000 1.085 265 F CA 1.097 59.064 58.000 -0.055 0.000 1.326 265 F CB -0.066 38.900 39.000 -0.057 0.000 1.027 265 F HN 0.508 nan 8.300 nan 0.000 0.497 266 K N 0.381 120.750 120.400 -0.051 0.000 2.504 266 K HA -0.011 4.310 4.320 0.002 0.000 0.199 266 K C 0.220 176.696 176.600 -0.207 0.000 1.028 266 K CA 0.367 56.498 56.287 -0.260 0.000 1.164 266 K CB -0.230 32.041 32.500 -0.383 0.000 0.877 266 K HN 0.153 nan 8.250 nan 0.000 0.508 267 N N 0.736 119.358 118.700 -0.131 0.000 2.776 267 N HA -0.160 4.581 4.740 0.002 0.000 0.249 267 N C -1.133 174.387 175.510 0.017 0.000 1.111 267 N CA 0.499 53.506 53.050 -0.071 0.000 0.711 267 N CB -1.206 37.210 38.487 -0.118 0.000 1.065 267 N HN 0.171 nan 8.380 nan 0.000 0.556 268 L N -0.281 120.974 121.223 0.052 0.000 2.360 268 L HA 0.600 4.941 4.340 0.002 0.000 0.271 268 L C 0.438 177.349 176.870 0.067 0.000 1.057 268 L CA -1.108 53.780 54.840 0.080 0.000 0.803 268 L CB 1.485 43.490 42.059 -0.090 0.000 1.207 268 L HN -0.177 nan 8.230 nan 0.000 0.445 269 V N 2.227 122.237 119.914 0.161 0.000 2.398 269 V HA 0.410 4.532 4.120 0.002 0.000 0.286 269 V C 0.128 176.295 176.094 0.121 0.000 1.026 269 V CA -0.808 61.498 62.300 0.010 0.000 0.868 269 V CB 1.300 32.855 31.823 -0.447 0.000 0.982 269 V HN 0.683 nan 8.190 nan 0.000 0.443 270 R N 2.731 123.265 120.500 0.058 0.000 2.490 270 R HA 0.508 4.849 4.340 0.002 0.000 0.278 270 R C 1.133 177.497 176.300 0.106 0.000 1.069 270 R CA 0.182 56.320 56.100 0.063 0.000 1.080 270 R CB 0.816 31.128 30.300 0.020 0.000 1.030 270 R HN 1.118 nan 8.270 nan 0.000 0.491 271 G N 1.634 110.496 108.800 0.103 0.000 2.273 271 G HA2 -0.296 3.665 3.960 0.002 0.000 0.280 271 G HA3 -0.296 3.665 3.960 0.002 0.000 0.280 271 G C -0.465 174.536 174.900 0.169 0.000 1.047 271 G CA 0.871 46.032 45.100 0.102 0.000 0.869 271 G HN 0.801 nan 8.290 nan 0.000 0.502 272 H N -0.462 118.646 119.070 0.063 0.000 2.771 272 H HA 0.698 5.255 4.556 0.002 0.000 0.361 272 H C 0.079 175.447 175.328 0.068 0.000 1.108 272 H CA 0.219 56.273 56.048 0.009 0.000 1.201 272 H CB 1.414 31.101 29.762 -0.126 0.000 1.681 272 H HN 0.620 nan 8.280 nan 0.000 0.534 273 A N 4.394 126.965 122.820 -0.416 0.000 2.366 273 A HA 0.451 4.772 4.320 0.002 0.000 0.272 273 A C -1.326 176.010 177.584 -0.413 0.000 1.135 273 A CA -0.136 51.742 52.037 -0.266 0.000 0.804 273 A CB -0.209 18.669 19.000 -0.203 0.000 1.064 273 A HN 0.620 nan 8.150 nan 0.000 0.499 274 Y N 0.643 120.824 120.300 -0.199 0.000 2.509 274 Y HA 0.477 5.028 4.550 0.002 0.000 0.341 274 Y C 0.656 176.464 175.900 -0.152 0.000 1.038 274 Y CA -0.350 57.653 58.100 -0.162 0.000 1.089 274 Y CB 2.293 40.692 38.460 -0.102 0.000 1.241 274 Y HN 0.610 nan 8.280 nan 0.000 0.468 275 S N 1.273 116.978 115.700 0.007 0.000 2.508 275 S HA 0.474 4.945 4.470 0.002 0.000 0.284 275 S C -0.773 173.770 174.600 -0.095 0.000 1.192 275 S CA -0.797 57.398 58.200 -0.009 0.000 1.070 275 S CB 1.072 64.250 63.200 -0.036 0.000 1.004 275 S HN 0.338 nan 8.310 nan 0.000 0.493 276 V N 3.683 123.536 119.914 -0.101 0.000 2.385 276 V HA 0.235 4.356 4.120 0.002 0.000 0.269 276 V C 1.363 177.319 176.094 -0.230 0.000 1.043 276 V CA -0.170 61.994 62.300 -0.226 0.000 0.906 276 V CB 0.679 32.368 31.823 -0.222 0.000 0.995 276 V HN 1.146 nan 8.190 nan 0.000 0.467 277 T N -0.350 114.019 114.554 -0.308 0.000 3.022 277 T HA 0.233 4.584 4.350 0.002 0.000 0.250 277 T C 0.244 174.767 174.700 -0.294 0.000 1.060 277 T CA 0.094 62.027 62.100 -0.280 0.000 1.013 277 T CB 0.394 69.094 68.868 -0.279 0.000 0.982 277 T HN 0.556 nan 8.240 nan 0.000 0.508 278 D N -0.376 119.803 120.400 -0.369 0.000 2.694 278 D HA 0.614 5.256 4.640 0.002 0.000 0.260 278 D C -2.029 174.112 176.300 -0.264 0.000 1.250 278 D CA -0.320 53.507 54.000 -0.289 0.000 0.763 278 D CB 1.768 42.408 40.800 -0.266 0.000 1.311 278 D HN 0.324 nan 8.370 nan 0.000 0.420 279 A N 1.828 124.591 122.820 -0.094 0.000 2.497 279 A HA 0.656 4.977 4.320 0.002 0.000 0.280 279 A C -1.109 176.539 177.584 0.107 0.000 1.065 279 A CA -0.712 51.311 52.037 -0.024 0.000 0.781 279 A CB 1.190 19.955 19.000 -0.393 0.000 1.289 279 A HN 0.215 nan 8.150 nan 0.000 0.415 280 K N 1.245 121.828 120.400 0.304 0.000 2.512 280 K HA 0.532 4.853 4.320 0.002 0.000 0.263 280 K C -0.876 175.749 176.600 0.041 0.000 0.966 280 K CA -0.536 55.838 56.287 0.145 0.000 0.851 280 K CB 2.181 34.738 32.500 0.095 0.000 1.395 280 K HN 0.851 nan 8.250 nan 0.000 0.440 281 Q N 0.807 120.591 119.800 -0.026 0.000 2.226 281 Q HA 0.601 4.942 4.340 0.002 0.000 0.256 281 Q C -0.340 175.562 176.000 -0.163 0.000 0.962 281 Q CA -1.062 54.675 55.803 -0.111 0.000 0.887 281 Q CB 2.207 30.913 28.738 -0.053 0.000 1.282 281 Q HN 0.454 nan 8.270 nan 0.000 0.449 282 V N -1.836 117.945 119.914 -0.222 0.000 3.040 282 V HA 0.604 4.726 4.120 0.002 0.000 0.312 282 V C -0.414 175.648 176.094 -0.054 0.000 1.115 282 V CA -0.889 61.313 62.300 -0.163 0.000 0.998 282 V CB 2.000 33.646 31.823 -0.295 0.000 1.042 282 V HN 0.676 nan 8.190 nan 0.000 0.433 283 T N 3.147 117.723 114.554 0.038 0.000 2.728 283 T HA 0.511 4.863 4.350 0.002 0.000 0.296 283 T C -1.112 173.708 174.700 0.199 0.000 0.940 283 T CA 0.295 62.448 62.100 0.088 0.000 1.013 283 T CB -0.131 68.780 68.868 0.072 0.000 0.912 283 T HN 0.789 nan 8.240 nan 0.000 0.484 284 Y N 2.446 122.779 120.300 0.055 0.000 2.346 284 Y HA 0.288 4.840 4.550 0.002 0.000 0.332 284 Y C 0.428 176.370 175.900 0.070 0.000 0.985 284 Y CA -0.847 57.320 58.100 0.112 0.000 1.112 284 Y CB 1.090 39.698 38.460 0.247 0.000 1.170 284 Y HN 0.734 nan 8.280 nan 0.000 0.447 285 Q N 4.390 123.958 119.800 -0.387 0.000 2.453 285 Q HA -0.258 4.083 4.340 0.002 0.000 0.294 285 Q C 0.991 176.913 176.000 -0.131 0.000 1.295 285 Q CA 1.221 56.820 55.803 -0.339 0.000 0.853 285 Q CB -1.570 26.868 28.738 -0.501 0.000 1.193 285 Q HN 1.356 nan 8.270 nan 0.000 0.461 286 G N -0.873 107.891 108.800 -0.061 0.000 2.162 286 G HA2 -0.329 3.632 3.960 0.002 0.000 0.260 286 G HA3 -0.329 3.632 3.960 0.002 0.000 0.260 286 G C -0.079 174.821 174.900 -0.000 0.000 0.976 286 G CA 0.679 45.766 45.100 -0.022 0.000 0.655 286 G HN 0.405 nan 8.290 nan 0.000 0.533 287 Q N -0.886 118.925 119.800 0.018 0.000 2.423 287 Q HA 0.586 4.927 4.340 0.002 0.000 0.278 287 Q C -0.327 175.697 176.000 0.041 0.000 1.097 287 Q CA -1.173 54.647 55.803 0.029 0.000 0.809 287 Q CB 1.439 30.198 28.738 0.035 0.000 1.391 287 Q HN 0.111 nan 8.270 nan 0.000 0.428 288 R N 1.299 121.806 120.500 0.013 0.000 2.242 288 R HA 0.315 4.656 4.340 0.002 0.000 0.334 288 R C -0.818 175.454 176.300 -0.047 0.000 1.071 288 R CA -0.217 55.875 56.100 -0.013 0.000 0.922 288 R CB 0.299 30.586 30.300 -0.021 0.000 1.023 288 R HN 0.329 nan 8.270 nan 0.000 0.458 289 V N 3.653 123.518 119.914 -0.082 0.000 2.532 289 V HA 0.235 4.356 4.120 0.002 0.000 0.295 289 V C 0.578 176.489 176.094 -0.305 0.000 1.041 289 V CA -0.901 61.306 62.300 -0.155 0.000 0.926 289 V CB 1.781 33.538 31.823 -0.110 0.000 0.992 289 V HN 0.676 nan 8.190 nan 0.000 0.457 290 N N 4.417 122.890 118.700 -0.378 0.000 2.411 290 N HA 0.485 5.226 4.740 0.002 0.000 0.259 290 N C -0.970 174.272 175.510 -0.448 0.000 1.103 290 N CA -0.337 52.336 53.050 -0.629 0.000 0.954 290 N CB 0.679 38.471 38.487 -1.159 0.000 1.085 290 N HN 0.491 nan 8.380 nan 0.000 0.485 291 L N 2.591 123.652 121.223 -0.270 0.000 2.319 291 L HA 0.673 5.015 4.340 0.002 0.000 0.267 291 L C -0.434 176.594 176.870 0.262 0.000 1.011 291 L CA -1.027 53.753 54.840 -0.099 0.000 0.818 291 L CB 1.925 43.814 42.059 -0.284 0.000 1.316 291 L HN 0.478 nan 8.230 nan 0.000 0.432 292 I N 1.007 121.734 120.570 0.261 0.000 2.722 292 I HA 0.432 4.603 4.170 0.002 0.000 0.295 292 I C -1.083 174.907 176.117 -0.212 0.000 1.161 292 I CA -0.516 60.789 61.300 0.010 0.000 1.032 292 I CB 2.526 40.374 38.000 -0.253 0.000 1.244 292 I HN 0.619 nan 8.210 nan 0.000 0.421 293 R N 8.266 128.375 120.500 -0.650 0.000 2.445 293 R HA 0.685 5.026 4.340 0.002 0.000 0.308 293 R C -1.171 174.684 176.300 -0.741 0.000 0.961 293 R CA -0.690 54.800 56.100 -1.016 0.000 0.862 293 R CB 1.282 30.557 30.300 -1.708 0.000 1.144 293 R HN 0.635 nan 8.270 nan 0.000 0.447 294 M N 2.560 121.672 119.600 -0.814 0.000 2.658 294 M HA 0.539 5.020 4.480 0.002 0.000 0.295 294 M C -1.067 174.807 176.300 -0.710 0.000 1.248 294 M CA -0.942 53.953 55.300 -0.675 0.000 0.843 294 M CB 1.837 34.103 32.600 -0.557 0.000 1.749 294 M HN 0.548 nan 8.290 nan 0.000 0.464 295 R N 1.548 121.853 120.500 -0.324 0.000 2.532 295 R HA 0.392 4.733 4.340 0.002 0.000 0.297 295 R C -1.232 175.047 176.300 -0.035 0.000 0.984 295 R CA -0.487 55.506 56.100 -0.179 0.000 0.884 295 R CB 1.384 31.589 30.300 -0.159 0.000 1.182 295 R HN 0.865 nan 8.270 nan 0.000 0.442 296 N N 5.494 124.214 118.700 0.033 0.000 2.442 296 N HA 0.103 4.844 4.740 0.002 0.000 0.265 296 N C -1.755 173.683 175.510 -0.120 0.000 1.138 296 N CA -1.914 51.012 53.050 -0.206 0.000 0.956 296 N CB 1.372 39.832 38.487 -0.045 0.000 1.067 296 N HN 0.433 nan 8.380 nan 0.000 0.474 297 P HA -0.059 nan 4.420 nan 0.000 0.236 297 P C 0.771 178.133 177.300 0.104 0.000 1.172 297 P CA 0.668 63.719 63.100 -0.082 0.000 0.759 297 P CB 0.040 31.641 31.700 -0.166 0.000 0.843 298 W N 0.660 121.943 121.300 -0.028 0.000 2.519 298 W HA 0.216 4.877 4.660 0.002 0.000 0.266 298 W C 1.799 178.281 176.519 -0.062 0.000 1.253 298 W CA 1.291 58.612 57.345 -0.039 0.000 1.274 298 W CB -1.446 28.000 29.460 -0.023 0.000 1.114 298 W HN 0.199 nan 8.180 nan 0.000 0.596 299 G N 0.955 109.857 108.800 0.170 0.000 2.143 299 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 299 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 299 G C 0.118 175.095 174.900 0.127 0.000 0.991 299 G CA 0.540 45.690 45.100 0.084 0.000 0.689 299 G HN 0.401 nan 8.290 nan 0.000 0.522 300 E N -2.751 117.575 120.200 0.210 0.000 2.435 300 E HA 0.577 4.929 4.350 0.002 0.000 0.277 300 E C -0.238 176.533 176.600 0.285 0.000 1.106 300 E CA -0.859 55.668 56.400 0.211 0.000 0.868 300 E CB 1.107 30.905 29.700 0.164 0.000 1.454 300 E HN 1.323 nan 8.360 nan 0.000 0.452 301 V N 0.161 120.216 119.914 0.236 0.000 3.964 301 V HA -0.203 3.918 4.120 0.002 0.000 0.444 301 V C -0.831 175.377 176.094 0.190 0.000 0.680 301 V CA 1.562 63.991 62.300 0.214 0.000 1.854 301 V CB -1.586 30.441 31.823 0.339 0.000 2.264 301 V HN 0.691 nan 8.190 nan 0.000 0.491 302 E N 3.837 124.110 120.200 0.121 0.000 2.281 302 E HA 0.374 4.725 4.350 0.002 0.000 0.262 302 E C 0.037 176.508 176.600 -0.215 0.000 0.933 302 E CA -0.900 55.502 56.400 0.004 0.000 0.809 302 E CB 1.816 31.619 29.700 0.173 0.000 1.242 302 E HN 0.700 nan 8.360 nan 0.000 0.418 303 W N 2.346 123.053 121.300 -0.989 0.000 2.257 303 W HA -0.029 4.632 4.660 0.002 0.000 0.337 303 W C -0.281 176.065 176.519 -0.289 0.000 1.321 303 W CA 0.259 57.204 57.345 -0.666 0.000 1.267 303 W CB 0.557 29.477 29.460 -0.899 0.000 1.187 303 W HN 0.417 nan 8.180 nan 0.000 0.565 304 K N 4.315 124.365 120.400 -0.583 0.000 2.413 304 K HA 0.191 4.512 4.320 0.002 0.000 0.204 304 K C 0.849 176.995 176.600 -0.756 0.000 1.041 304 K CA 0.045 56.019 56.287 -0.523 0.000 1.082 304 K CB 0.896 33.181 32.500 -0.359 0.000 0.871 304 K HN 0.587 nan 8.250 nan 0.000 0.535 305 G N 2.035 109.861 108.800 -1.622 0.000 2.574 305 G HA2 0.270 4.231 3.960 0.002 0.000 0.248 305 G HA3 0.270 4.231 3.960 0.002 0.000 0.248 305 G C -2.619 172.045 174.900 -0.393 0.000 1.422 305 G CA -1.130 43.270 45.100 -1.166 0.000 1.051 305 G HN -0.123 nan 8.290 nan 0.000 0.560 306 P HA 0.040 nan 4.420 nan 0.000 0.264 306 P C -0.792 176.764 177.300 0.426 0.000 1.183 306 P CA 0.634 63.787 63.100 0.087 0.000 0.763 306 P CB 0.152 31.921 31.700 0.114 0.000 0.807 307 W N 0.014 121.411 121.300 0.161 0.000 1.828 307 W HA -0.253 4.408 4.660 0.001 0.000 0.253 307 W C 0.662 177.597 176.519 0.693 0.000 1.019 307 W CA 0.772 58.224 57.345 0.177 0.000 0.447 307 W CB -2.574 26.923 29.460 0.063 0.000 2.033 307 W HN 0.354 nan 8.180 nan 0.000 1.268 308 S N 0.464 116.588 115.700 0.706 0.000 2.596 308 S HA 0.160 4.631 4.470 0.002 0.000 0.260 308 S C 1.110 176.044 174.600 0.556 0.000 1.336 308 S CA 0.281 58.859 58.200 0.630 0.000 0.993 308 S CB 1.074 64.423 63.200 0.249 0.000 0.923 308 S HN 0.085 nan 8.310 nan 0.000 0.567 309 D N 1.277 121.913 120.400 0.393 0.000 2.157 309 D HA -0.138 4.504 4.640 0.002 0.000 0.191 309 D C 1.009 177.364 176.300 0.093 0.000 1.004 309 D CA 1.612 55.730 54.000 0.197 0.000 0.854 309 D CB -0.375 40.510 40.800 0.142 0.000 0.936 309 D HN 0.620 nan 8.370 nan 0.000 0.446 310 N N -0.210 118.541 118.700 0.084 0.000 2.235 310 N HA 0.032 4.773 4.740 0.002 0.000 0.209 310 N C -0.067 175.423 175.510 -0.033 0.000 1.122 310 N CA 0.010 53.057 53.050 -0.005 0.000 0.845 310 N CB 0.690 39.158 38.487 -0.032 0.000 1.004 310 N HN -0.080 nan 8.380 nan 0.000 0.499 311 S N -0.295 115.464 115.700 0.099 0.000 2.580 311 S HA 0.143 4.615 4.470 0.002 0.000 0.274 311 S C 0.999 175.600 174.600 0.001 0.000 1.329 311 S CA -0.390 57.846 58.200 0.060 0.000 1.036 311 S CB 0.625 63.863 63.200 0.064 0.000 0.919 311 S HN 0.179 nan 8.310 nan 0.000 0.515 312 Y N 1.690 121.962 120.300 -0.047 0.000 2.497 312 Y HA -0.057 4.495 4.550 0.003 0.000 0.292 312 Y C 2.066 177.890 175.900 -0.127 0.000 1.137 312 Y CA 0.869 58.940 58.100 -0.049 0.000 1.285 312 Y CB -0.138 38.294 38.460 -0.047 0.000 0.991 312 Y HN 0.672 nan 8.280 nan 0.000 0.556 313 E N -1.138 118.888 120.200 -0.290 0.000 2.160 313 E HA -0.228 4.124 4.350 0.002 0.000 0.195 313 E C 1.453 177.723 176.600 -0.550 0.000 0.991 313 E CA 1.505 57.450 56.400 -0.759 0.000 0.810 313 E CB -0.496 27.918 29.700 -2.145 0.000 0.742 313 E HN 0.568 nan 8.360 nan 0.000 0.466 314 W N 0.740 121.890 121.300 -0.249 0.000 2.525 314 W HA -0.049 4.614 4.660 0.004 0.000 0.259 314 W C 1.532 178.071 176.519 0.033 0.000 1.253 314 W CA 0.642 57.978 57.345 -0.015 0.000 1.262 314 W CB -0.297 29.166 29.460 0.006 0.000 1.122 314 W HN 0.110 nan 8.180 nan 0.000 0.607 315 N N 0.110 118.938 118.700 0.214 0.000 2.331 315 N HA -0.115 4.626 4.740 0.002 0.000 0.180 315 N C 1.553 177.162 175.510 0.165 0.000 1.019 315 N CA 0.651 53.802 53.050 0.167 0.000 0.881 315 N CB -0.078 38.496 38.487 0.146 0.000 0.972 315 N HN -0.057 nan 8.380 nan 0.000 0.435 316 K N 0.972 121.485 120.400 0.190 0.000 2.426 316 K HA 0.086 4.407 4.320 0.002 0.000 0.193 316 K C 0.444 177.175 176.600 0.217 0.000 1.028 316 K CA 0.147 56.542 56.287 0.180 0.000 1.047 316 K CB 0.075 32.681 32.500 0.177 0.000 0.821 316 K HN 0.152 nan 8.250 nan 0.000 0.513 317 V N 0.353 120.428 119.914 0.268 0.000 2.863 317 V HA 0.225 4.347 4.120 0.002 0.000 0.307 317 V C 0.122 176.334 176.094 0.198 0.000 1.061 317 V CA -1.307 61.148 62.300 0.259 0.000 1.024 317 V CB 1.245 33.259 31.823 0.318 0.000 1.049 317 V HN 0.204 nan 8.190 nan 0.000 0.471 318 D N 2.479 122.977 120.400 0.163 0.000 2.414 318 D HA 0.130 4.771 4.640 0.002 0.000 0.242 318 D C -1.948 174.445 176.300 0.154 0.000 1.129 318 D CA -1.131 52.954 54.000 0.141 0.000 0.885 318 D CB 1.421 42.297 40.800 0.126 0.000 1.198 318 D HN 0.329 nan 8.370 nan 0.000 0.437 319 P HA -0.236 nan 4.420 nan 0.000 0.220 319 P C 1.226 178.618 177.300 0.154 0.000 1.155 319 P CA 1.412 64.590 63.100 0.130 0.000 0.880 319 P CB -0.189 31.577 31.700 0.111 0.000 0.790 320 Y N 0.549 120.876 120.300 0.046 0.000 2.163 320 Y HA -0.191 4.360 4.550 0.001 0.000 0.288 320 Y C 2.236 178.160 175.900 0.040 0.000 1.136 320 Y CA 1.479 59.600 58.100 0.035 0.000 1.147 320 Y CB -0.232 38.245 38.460 0.028 0.000 0.987 320 Y HN -0.022 nan 8.280 nan 0.000 0.509 321 E N -0.133 120.045 120.200 -0.035 0.000 2.150 321 E HA -0.223 4.128 4.350 0.002 0.000 0.193 321 E C 2.241 178.825 176.600 -0.027 0.000 0.985 321 E CA 0.712 57.055 56.400 -0.096 0.000 0.814 321 E CB -0.143 29.576 29.700 0.032 0.000 0.752 321 E HN 0.424 nan 8.360 nan 0.000 0.466 322 R N 1.204 121.742 120.500 0.063 0.000 2.066 322 R HA -0.151 4.190 4.340 0.002 0.000 0.232 322 R C 1.824 178.039 176.300 -0.141 0.000 1.131 322 R CA 1.467 57.599 56.100 0.054 0.000 0.955 322 R CB 0.077 30.450 30.300 0.122 0.000 0.851 322 R HN 0.126 nan 8.270 nan 0.000 0.432 323 E N -0.401 119.739 120.200 -0.101 0.000 2.208 323 E HA -0.136 4.216 4.350 0.002 0.000 0.193 323 E C 2.081 178.587 176.600 -0.157 0.000 0.988 323 E CA 0.618 56.953 56.400 -0.109 0.000 0.828 323 E CB 0.211 29.895 29.700 -0.028 0.000 0.763 323 E HN 0.331 nan 8.360 nan 0.000 0.478 324 Q N -0.228 119.418 119.800 -0.258 0.000 2.212 324 Q HA 0.018 4.359 4.340 0.002 0.000 0.199 324 Q C 2.066 177.985 176.000 -0.135 0.000 0.950 324 Q CA 0.737 56.386 55.803 -0.258 0.000 0.863 324 Q CB 0.476 28.921 28.738 -0.487 0.000 0.944 324 Q HN 0.347 nan 8.270 nan 0.000 0.465 325 L N -0.727 120.393 121.223 -0.171 0.000 2.349 325 L HA 0.182 4.523 4.340 0.002 0.000 0.200 325 L C 1.406 178.208 176.870 -0.114 0.000 1.064 325 L CA 0.016 54.792 54.840 -0.106 0.000 0.821 325 L CB 0.058 41.881 42.059 -0.393 0.000 1.027 325 L HN -0.066 nan 8.230 nan 0.000 0.476 326 R N 1.441 121.609 120.500 -0.554 0.000 2.340 326 R HA 0.383 4.724 4.340 0.002 0.000 0.300 326 R C -1.406 174.728 176.300 -0.278 0.000 1.069 326 R CA -0.058 55.640 56.100 -0.671 0.000 0.984 326 R CB 1.077 30.529 30.300 -1.415 0.000 1.003 326 R HN -0.109 nan 8.270 nan 0.000 0.459 327 V N 5.987 125.831 119.914 -0.117 0.000 2.409 327 V HA 0.200 4.322 4.120 0.002 0.000 0.290 327 V C -0.244 175.828 176.094 -0.036 0.000 1.017 327 V CA -0.785 61.484 62.300 -0.053 0.000 0.841 327 V CB 1.579 33.407 31.823 0.009 0.000 1.003 327 V HN 0.735 nan 8.190 nan 0.000 0.426 328 K N 5.937 126.301 120.400 -0.060 0.000 2.127 328 K HA 0.512 4.833 4.320 0.002 0.000 0.261 328 K C -0.541 176.059 176.600 -0.001 0.000 1.129 328 K CA 0.137 56.405 56.287 -0.032 0.000 0.993 328 K CB 0.340 32.807 32.500 -0.055 0.000 1.410 328 K HN 0.605 nan 8.250 nan 0.000 0.380 329 M N 1.542 121.159 119.600 0.029 0.000 2.414 329 M HA 0.091 4.572 4.480 0.002 0.000 0.287 329 M C -1.478 174.860 176.300 0.064 0.000 1.181 329 M CA -0.702 54.619 55.300 0.035 0.000 0.933 329 M CB 2.229 34.844 32.600 0.025 0.000 1.732 329 M HN 0.182 nan 8.290 nan 0.000 0.486 330 E N 2.537 122.772 120.200 0.057 0.000 1.802 330 E HA 0.117 4.468 4.350 0.002 0.000 0.265 330 E C -0.537 176.109 176.600 0.076 0.000 1.168 330 E CA 0.302 56.748 56.400 0.077 0.000 1.033 330 E CB 0.128 29.862 29.700 0.057 0.000 1.095 330 E HN 0.546 nan 8.360 nan 0.000 0.436 331 D N 2.191 122.647 120.400 0.094 0.000 2.520 331 D HA 0.180 4.821 4.640 0.002 0.000 0.223 331 D C 1.237 177.593 176.300 0.093 0.000 1.186 331 D CA 0.233 54.276 54.000 0.073 0.000 0.821 331 D CB 0.168 40.995 40.800 0.044 0.000 1.072 331 D HN 0.446 nan 8.370 nan 0.000 0.518 332 G N 0.410 109.308 108.800 0.164 0.000 2.225 332 G HA2 -0.312 3.649 3.960 0.002 0.000 0.254 332 G HA3 -0.312 3.649 3.960 0.002 0.000 0.254 332 G C 0.048 175.094 174.900 0.244 0.000 0.988 332 G CA 0.237 45.467 45.100 0.216 0.000 0.625 332 G HN 0.541 nan 8.290 nan 0.000 0.527 333 E N 0.133 120.419 120.200 0.143 0.000 2.191 333 E HA 0.675 5.026 4.350 0.002 0.000 0.278 333 E C -0.057 176.620 176.600 0.128 0.000 0.972 333 E CA -0.973 55.409 56.400 -0.030 0.000 0.804 333 E CB 0.591 30.228 29.700 -0.106 0.000 1.110 333 E HN 0.616 nan 8.360 nan 0.000 0.394 334 F N 0.791 120.751 119.950 0.016 0.000 2.779 334 F HA 0.647 5.174 4.527 0.001 0.000 0.316 334 F C -1.782 174.029 175.800 0.019 0.000 1.164 334 F CA -1.331 56.755 58.000 0.144 0.000 0.924 334 F CB 0.721 39.908 39.000 0.311 0.000 1.348 334 F HN 0.306 nan 8.300 nan 0.000 0.467 335 W N 1.543 123.182 121.300 0.565 0.000 2.639 335 W HA 0.847 5.508 4.660 0.001 0.000 0.347 335 W C -0.737 176.075 176.519 0.488 0.000 1.067 335 W CA -0.696 56.902 57.345 0.423 0.000 1.218 335 W CB 2.100 31.890 29.460 0.549 0.000 1.393 335 W HN 0.417 nan 8.180 nan 0.000 0.557 336 M N 1.461 121.345 119.600 0.473 0.000 2.575 336 M HA 0.305 4.786 4.480 0.002 0.000 0.284 336 M C -0.142 176.251 176.300 0.155 0.000 1.253 336 M CA -0.940 54.515 55.300 0.259 0.000 0.861 336 M CB 2.361 34.910 32.600 -0.085 0.000 1.733 336 M HN 0.422 nan 8.290 nan 0.000 0.462 337 S N 0.156 115.947 115.700 0.152 0.000 2.592 337 S HA 0.247 4.718 4.470 0.002 0.000 0.271 337 S C 0.545 175.203 174.600 0.096 0.000 1.326 337 S CA -0.499 57.687 58.200 -0.024 0.000 1.024 337 S CB 0.612 63.870 63.200 0.096 0.000 0.921 337 S HN 0.682 nan 8.310 nan 0.000 0.527 338 F N 1.861 121.748 119.950 -0.104 0.000 2.269 338 F HA 0.005 4.533 4.527 0.002 0.000 0.301 338 F C 2.512 178.365 175.800 0.088 0.000 1.082 338 F CA 1.258 59.248 58.000 -0.017 0.000 1.360 338 F CB -0.224 38.666 39.000 -0.184 0.000 1.041 338 F HN 0.692 nan 8.300 nan 0.000 0.512 339 R N 0.295 120.806 120.500 0.019 0.000 2.081 339 R HA -0.149 4.192 4.340 0.002 0.000 0.235 339 R C 1.655 177.941 176.300 -0.024 0.000 1.131 339 R CA 1.953 58.040 56.100 -0.022 0.000 0.960 339 R CB -0.539 29.793 30.300 0.052 0.000 0.856 339 R HN 0.238 nan 8.270 nan 0.000 0.436 340 D N -0.415 120.017 120.400 0.052 0.000 2.183 340 D HA -0.127 4.514 4.640 0.002 0.000 0.203 340 D C 1.505 177.785 176.300 -0.034 0.000 0.969 340 D CA 0.668 54.703 54.000 0.059 0.000 0.842 340 D CB -0.328 40.580 40.800 0.179 0.000 0.957 340 D HN 0.172 nan 8.370 nan 0.000 0.484 341 F N 1.917 121.760 119.950 -0.179 0.000 2.069 341 F HA -0.183 4.345 4.527 0.002 0.000 0.298 341 F C 2.061 177.774 175.800 -0.145 0.000 1.113 341 F CA 1.395 59.313 58.000 -0.136 0.000 1.214 341 F CB -0.198 38.709 39.000 -0.155 0.000 0.978 341 F HN -0.051 nan 8.300 nan 0.000 0.474 342 I N -1.386 118.986 120.570 -0.329 0.000 3.001 342 I HA -0.058 4.113 4.170 0.002 0.000 0.268 342 I C 2.287 178.259 176.117 -0.243 0.000 1.267 342 I CA 1.016 62.090 61.300 -0.377 0.000 1.472 342 I CB -0.602 37.160 38.000 -0.396 0.000 1.089 342 I HN 0.187 nan 8.210 nan 0.000 0.468 343 R N 0.787 121.176 120.500 -0.184 0.000 2.156 343 R HA 0.025 4.366 4.340 0.002 0.000 0.207 343 R C 1.829 178.043 176.300 -0.143 0.000 1.040 343 R CA 0.508 56.538 56.100 -0.117 0.000 1.013 343 R CB 0.268 30.538 30.300 -0.049 0.000 0.931 343 R HN 0.356 nan 8.270 nan 0.000 0.465 344 E N -0.141 119.932 120.200 -0.212 0.000 2.065 344 E HA 0.030 4.381 4.350 0.002 0.000 0.191 344 E C 0.073 176.387 176.600 -0.476 0.000 0.960 344 E CA 0.520 56.729 56.400 -0.317 0.000 0.824 344 E CB -0.090 29.374 29.700 -0.394 0.000 0.793 344 E HN 0.062 nan 8.360 nan 0.000 0.459 345 F N 1.430 121.099 119.950 -0.468 0.000 2.418 345 F HA 0.035 4.563 4.527 0.002 0.000 0.341 345 F C 1.868 177.424 175.800 -0.406 0.000 1.120 345 F CA 0.354 58.053 58.000 -0.501 0.000 1.232 345 F CB 1.153 39.659 39.000 -0.824 0.000 1.175 345 F HN -0.079 nan 8.300 nan 0.000 0.569 346 T N -2.044 112.450 114.554 -0.100 0.000 2.971 346 T HA 0.195 4.547 4.350 0.002 0.000 0.252 346 T C 0.190 174.848 174.700 -0.071 0.000 1.022 346 T CA -0.207 61.836 62.100 -0.094 0.000 0.980 346 T CB 0.129 68.950 68.868 -0.079 0.000 1.044 346 T HN 0.439 nan 8.240 nan 0.000 0.501 347 K N 0.465 120.822 120.400 -0.072 0.000 2.468 347 K HA 0.643 4.964 4.320 0.002 0.000 0.252 347 K C -2.188 174.381 176.600 -0.051 0.000 0.932 347 K CA -1.124 55.109 56.287 -0.090 0.000 0.794 347 K CB 2.125 34.485 32.500 -0.234 0.000 1.241 347 K HN 0.131 nan 8.250 nan 0.000 0.428 348 L N 2.855 124.110 121.223 0.054 0.000 2.362 348 L HA 0.479 4.820 4.340 0.002 0.000 0.275 348 L C -1.467 175.539 176.870 0.225 0.000 0.998 348 L CA 0.054 54.986 54.840 0.154 0.000 0.820 348 L CB 1.892 44.094 42.059 0.238 0.000 1.270 348 L HN 0.678 nan 8.230 nan 0.000 0.415 349 E N 6.284 126.615 120.200 0.217 0.000 2.165 349 E HA 0.514 4.865 4.350 0.002 0.000 0.266 349 E C -1.187 175.666 176.600 0.421 0.000 0.889 349 E CA -0.334 56.270 56.400 0.340 0.000 0.756 349 E CB 2.123 31.975 29.700 0.253 0.000 1.131 349 E HN 0.511 nan 8.360 nan 0.000 0.411 350 I N 2.444 123.255 120.570 0.402 0.000 2.418 350 I HA 0.266 4.437 4.170 0.002 0.000 0.287 350 I C -0.675 175.540 176.117 0.164 0.000 1.008 350 I CA -0.939 60.498 61.300 0.229 0.000 1.104 350 I CB 1.622 39.762 38.000 0.233 0.000 1.264 350 I HN 0.523 nan 8.210 nan 0.000 0.438 351 C N 7.499 126.782 119.300 -0.028 0.000 2.291 351 C HA 0.442 4.903 4.460 0.002 0.000 0.322 351 C C 0.094 175.020 174.990 -0.107 0.000 1.205 351 C CA -0.617 58.374 59.018 -0.045 0.000 1.495 351 C CB -0.610 27.083 27.740 -0.078 0.000 2.127 351 C HN 0.701 nan 8.230 nan 0.000 0.452 352 N N 4.092 122.763 118.700 -0.048 0.000 2.483 352 N HA 0.321 5.062 4.740 0.002 0.000 0.269 352 N C -0.035 175.435 175.510 -0.066 0.000 1.209 352 N CA -0.393 52.623 53.050 -0.056 0.000 0.969 352 N CB 0.865 39.337 38.487 -0.026 0.000 1.173 352 N HN 0.560 nan 8.380 nan 0.000 0.475 353 L N 0.000 121.188 121.223 -0.059 0.000 2.949 353 L HA 0.000 4.341 4.340 0.002 0.000 0.249 353 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 353 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502