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 3f56_1_E DATA FIRST_RESID 53 DATA SEQUENCE QIELRTYVFL DSLQPQLAAY XGTVSRGFLP IPGDSCLWXE VSPGXAVHRV DATA SEQUENCE TDIALKASNV RLGQXIVERA FGSLALYHKD QSTVLHSGDV VLDAIGSEVR DATA SEQUENCE KRTKPSTSWT EVICAITPDH AVLINRQNRS GSXIQSGXSX FILETEPAGY DATA SEQUENCE VLKAANEAEK SANITIIDVK AVGAFGRLTL AGKEGDVEEA AAAAIRAIDQ 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 53 Q HA 0.000 nan 4.340 nan 0.000 0.214 53 Q C 0.000 176.006 176.000 0.010 0.000 1.003 53 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 53 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 54 I N 1.019 121.597 120.570 0.013 0.000 2.892 54 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 54 I C 0.791 176.928 176.117 0.034 0.000 1.205 54 I CA 0.521 61.833 61.300 0.020 0.000 1.409 54 I CB 1.188 39.199 38.000 0.018 0.000 1.367 54 I HN 0.581 nan 8.210 nan 0.000 0.597 55 E N 3.409 123.641 120.200 0.054 0.000 2.340 55 E HA 0.453 4.803 4.350 -0.000 0.000 0.273 55 E C -1.478 175.184 176.600 0.102 0.000 0.891 55 E CA -1.059 55.385 56.400 0.073 0.000 0.757 55 E CB 2.454 32.204 29.700 0.083 0.000 1.231 55 E HN 0.300 nan 8.360 nan 0.000 0.439 56 L N 2.772 124.053 121.223 0.097 0.000 2.326 56 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 56 L C 0.823 177.777 176.870 0.140 0.000 1.092 56 L CA 0.633 55.542 54.840 0.115 0.000 0.810 56 L CB 0.742 42.864 42.059 0.103 0.000 1.153 56 L HN 0.631 nan 8.230 nan 0.000 0.439 57 R N 1.762 122.351 120.500 0.149 0.000 2.276 57 R HA 0.288 4.628 4.340 -0.000 0.000 0.195 57 R C -0.476 175.908 176.300 0.140 0.000 0.908 57 R CA 0.303 56.480 56.100 0.129 0.000 1.083 57 R CB 0.623 30.965 30.300 0.070 0.000 1.182 57 R HN 0.690 nan 8.270 nan 0.000 0.608 58 T N -0.014 114.616 114.554 0.127 0.000 2.912 58 T HA 0.386 4.736 4.350 -0.000 0.000 0.299 58 T C -2.100 172.704 174.700 0.174 0.000 1.052 58 T CA -0.375 61.783 62.100 0.097 0.000 0.996 58 T CB 1.901 70.733 68.868 -0.060 0.000 1.070 58 T HN 0.182 nan 8.240 nan 0.000 0.465 59 Y N 2.161 122.496 120.300 0.058 0.000 2.330 59 Y HA 0.577 5.127 4.550 0.000 0.000 0.324 59 Y C -1.802 174.187 175.900 0.148 0.000 1.093 59 Y CA -0.695 57.472 58.100 0.112 0.000 1.103 59 Y CB 1.129 39.667 38.460 0.131 0.000 1.183 59 Y HN 0.463 nan 8.280 nan 0.000 0.433 60 V N 7.551 127.430 119.914 -0.059 0.000 2.482 60 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 60 V C -1.084 175.026 176.094 0.026 0.000 1.026 60 V CA -0.810 61.532 62.300 0.071 0.000 0.856 60 V CB 1.476 33.283 31.823 -0.027 0.000 1.001 60 V HN 0.650 nan 8.190 nan 0.000 0.424 61 F N 6.157 126.113 119.950 0.011 0.000 2.436 61 F HA 0.800 5.327 4.527 -0.000 0.000 0.340 61 F C -0.985 174.856 175.800 0.068 0.000 1.113 61 F CA -0.879 57.130 58.000 0.016 0.000 1.022 61 F CB 1.447 40.513 39.000 0.110 0.000 1.128 61 F HN 0.297 nan 8.300 nan 0.000 0.466 62 L N 6.982 127.741 121.223 -0.774 0.000 2.316 62 L HA 0.260 4.600 4.340 -0.000 0.000 0.280 62 L C 0.817 177.160 176.870 -0.878 0.000 1.006 62 L CA -0.500 54.010 54.840 -0.550 0.000 0.836 62 L CB 1.133 43.044 42.059 -0.248 0.000 1.221 62 L HN 0.715 nan 8.230 nan 0.000 0.418 63 D N 0.545 120.599 120.400 -0.577 0.000 2.117 63 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 63 D C 0.519 176.735 176.300 -0.140 0.000 0.987 63 D CA 0.798 54.636 54.000 -0.271 0.000 0.829 63 D CB 0.365 41.216 40.800 0.085 0.000 0.961 63 D HN 0.299 nan 8.370 nan 0.000 0.460 64 S N -0.812 114.821 115.700 -0.111 0.000 2.689 64 S HA 0.403 4.873 4.470 -0.000 0.000 0.274 64 S C -0.969 173.597 174.600 -0.058 0.000 1.176 64 S CA -0.878 57.290 58.200 -0.053 0.000 1.014 64 S CB 0.404 63.597 63.200 -0.010 0.000 1.071 64 S HN 0.186 nan 8.310 nan 0.000 0.478 65 L N 5.047 126.237 121.223 -0.055 0.000 2.433 65 L HA 0.251 4.591 4.340 -0.000 0.000 0.275 65 L C 0.939 177.786 176.870 -0.039 0.000 1.128 65 L CA -0.452 54.357 54.840 -0.051 0.000 0.875 65 L CB 0.451 42.473 42.059 -0.063 0.000 1.171 65 L HN 0.628 nan 8.230 nan 0.000 0.463 66 Q N 4.700 124.480 119.800 -0.033 0.000 2.540 66 Q HA 0.002 4.342 4.340 -0.000 0.000 0.256 66 Q C -1.411 174.575 176.000 -0.023 0.000 1.084 66 Q CA -1.238 54.550 55.803 -0.025 0.000 0.956 66 Q CB 0.179 28.903 28.738 -0.023 0.000 1.303 66 Q HN 0.347 nan 8.270 nan 0.000 0.509 67 P HA -0.189 nan 4.420 nan 0.000 0.214 67 P C 1.021 178.317 177.300 -0.008 0.000 1.163 67 P CA 1.712 64.802 63.100 -0.017 0.000 0.889 67 P CB 0.234 31.926 31.700 -0.013 0.000 0.790 68 Q N -1.399 118.402 119.800 0.000 0.000 2.123 68 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 68 Q C 2.105 178.133 176.000 0.047 0.000 0.966 68 Q CA 0.772 56.588 55.803 0.021 0.000 0.845 68 Q CB -0.760 27.986 28.738 0.014 0.000 0.907 68 Q HN 0.134 nan 8.270 nan 0.000 0.439 69 L N 0.741 121.975 121.223 0.018 0.000 2.131 69 L HA -0.087 4.253 4.340 -0.000 0.000 0.210 69 L C 2.073 178.974 176.870 0.053 0.000 1.092 69 L CA 1.782 56.641 54.840 0.031 0.000 0.759 69 L CB -0.634 41.414 42.059 -0.017 0.000 0.903 69 L HN 0.105 nan 8.230 nan 0.000 0.435 70 A N -0.551 122.269 122.820 -0.000 0.000 1.873 70 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 70 A C 2.453 180.014 177.584 -0.039 0.000 1.186 70 A CA 1.535 53.542 52.037 -0.049 0.000 0.616 70 A CB -1.129 17.828 19.000 -0.071 0.000 0.823 70 A HN 0.516 nan 8.150 nan 0.000 0.442 71 A N -1.451 121.364 122.820 -0.008 0.000 1.933 71 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 71 A C 1.356 178.943 177.584 0.005 0.000 1.175 71 A CA 1.180 53.210 52.037 -0.011 0.000 0.628 71 A CB -0.660 18.342 19.000 0.003 0.000 0.814 71 A HN 0.651 nan 8.150 nan 0.000 0.444 75 T N 1.676 116.131 114.554 -0.165 0.000 2.777 75 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 75 T C 2.528 177.117 174.700 -0.186 0.000 1.040 75 T CA 2.410 64.396 62.100 -0.191 0.000 1.141 75 T CB -0.109 68.598 68.868 -0.269 0.000 0.868 75 T HN 0.794 nan 8.240 nan 0.000 0.444 76 V N -1.219 118.559 119.914 -0.227 0.000 3.590 76 V HA 0.323 4.443 4.120 -0.000 0.000 0.265 76 V C 0.936 177.021 176.094 -0.016 0.000 1.239 76 V CA -0.303 61.912 62.300 -0.142 0.000 1.117 76 V CB -0.324 31.385 31.823 -0.189 0.000 0.818 76 V HN 0.101 nan 8.190 nan 0.000 0.451 77 S N 1.262 116.978 115.700 0.027 0.000 2.552 77 S HA 0.301 4.771 4.470 -0.000 0.000 0.289 77 S C 0.945 175.585 174.600 0.065 0.000 1.304 77 S CA 0.051 58.316 58.200 0.108 0.000 1.063 77 S CB 0.586 63.905 63.200 0.198 0.000 0.848 77 S HN 0.612 nan 8.310 nan 0.000 0.499 78 R N 1.648 122.191 120.500 0.071 0.000 2.437 78 R HA 0.206 4.546 4.340 -0.000 0.000 0.257 78 R C 1.190 177.524 176.300 0.056 0.000 0.927 78 R CA -0.031 56.097 56.100 0.047 0.000 1.078 78 R CB 0.623 30.943 30.300 0.035 0.000 1.161 78 R HN 0.677 nan 8.270 nan 0.000 0.529 79 G N 0.407 109.259 108.800 0.087 0.000 3.414 79 G HA2 0.155 4.115 3.960 -0.000 0.000 0.189 79 G HA3 0.155 4.115 3.960 -0.000 0.000 0.189 79 G C -0.772 174.239 174.900 0.184 0.000 1.329 79 G CA -0.471 44.699 45.100 0.117 0.000 0.851 79 G HN 0.023 nan 8.290 nan 0.000 0.671 80 F N 0.752 120.752 119.950 0.084 0.000 2.444 80 F HA 0.538 5.065 4.527 -0.000 0.000 0.331 80 F C 0.332 176.263 175.800 0.217 0.000 1.167 80 F CA -0.388 57.686 58.000 0.124 0.000 1.262 80 F CB 0.605 39.681 39.000 0.125 0.000 1.196 80 F HN 0.022 nan 8.300 nan 0.000 0.583 81 L N 5.287 126.308 121.223 -0.336 0.000 2.322 81 L HA 0.464 4.804 4.340 -0.000 0.000 0.279 81 L C -2.270 174.466 176.870 -0.222 0.000 1.036 81 L CA -1.997 52.722 54.840 -0.203 0.000 0.807 81 L CB 1.406 43.278 42.059 -0.312 0.000 1.226 81 L HN 0.457 nan 8.230 nan 0.000 0.433 82 P HA 0.482 nan 4.420 nan 0.000 0.282 82 P C -1.077 176.035 177.300 -0.313 0.000 1.259 82 P CA -0.505 62.225 63.100 -0.616 0.000 0.826 82 P CB 1.446 32.434 31.700 -1.187 0.000 1.064 83 I N -3.327 117.116 120.570 -0.212 0.000 3.042 83 I HA 0.668 4.838 4.170 -0.000 0.000 0.310 83 I C -2.876 173.179 176.117 -0.105 0.000 1.117 83 I CA -3.601 57.618 61.300 -0.134 0.000 1.003 83 I CB 1.902 39.847 38.000 -0.092 0.000 1.228 83 I HN -0.004 nan 8.210 nan 0.000 0.443 84 P HA 0.141 nan 4.420 nan 0.000 0.264 84 P C 0.712 177.988 177.300 -0.040 0.000 1.183 84 P CA 1.363 64.431 63.100 -0.053 0.000 0.763 84 P CB 0.584 32.261 31.700 -0.038 0.000 0.807 85 G N 1.956 110.736 108.800 -0.032 0.000 2.268 85 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.240 85 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.240 85 G C 0.086 174.983 174.900 -0.005 0.000 1.010 85 G CA -0.227 44.864 45.100 -0.014 0.000 0.618 85 G HN 0.509 nan 8.290 nan 0.000 0.516 86 D N 0.977 121.366 120.400 -0.020 0.000 2.449 86 D HA 0.434 5.074 4.640 -0.000 0.000 0.236 86 D C 0.736 177.048 176.300 0.020 0.000 1.149 86 D CA 1.057 55.063 54.000 0.010 0.000 0.878 86 D CB 1.333 42.120 40.800 -0.023 0.000 1.198 86 D HN 0.334 nan 8.370 nan 0.000 0.446 87 S N 0.619 116.364 115.700 0.075 0.000 2.585 87 S HA 0.483 4.953 4.470 -0.000 0.000 0.277 87 S C -0.654 173.997 174.600 0.086 0.000 1.241 87 S CA -0.725 57.486 58.200 0.017 0.000 1.041 87 S CB 0.718 63.990 63.200 0.121 0.000 0.987 87 S HN 0.564 nan 8.310 nan 0.000 0.512 88 C N 6.016 125.290 119.300 -0.043 0.000 2.481 88 C HA 0.743 5.203 4.460 -0.000 0.000 0.324 88 C C -1.219 173.779 174.990 0.013 0.000 1.170 88 C CA -0.791 58.298 59.018 0.118 0.000 1.361 88 C CB 0.293 28.163 27.740 0.217 0.000 1.977 88 C HN 0.925 nan 8.230 nan 0.000 0.459 89 L N 7.475 128.746 121.223 0.079 0.000 2.313 89 L HA 0.743 5.083 4.340 -0.000 0.000 0.283 89 L C -0.600 176.270 176.870 0.001 0.000 1.013 89 L CA -0.070 54.788 54.840 0.029 0.000 0.816 89 L CB 1.121 43.192 42.059 0.020 0.000 1.236 89 L HN 0.893 nan 8.230 nan 0.000 0.419 93 V N 0.590 120.566 119.914 0.103 0.000 3.102 93 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 93 V C -0.643 175.583 176.094 0.221 0.000 1.135 93 V CA -0.197 62.190 62.300 0.145 0.000 1.022 93 V CB 1.777 33.639 31.823 0.063 0.000 1.056 93 V HN 0.720 nan 8.190 nan 0.000 0.436 94 S N 1.556 117.364 115.700 0.180 0.000 2.536 94 S HA 0.814 5.284 4.470 -0.000 0.000 0.298 94 S C -2.843 171.752 174.600 -0.009 0.000 1.083 94 S CA -1.533 56.687 58.200 0.033 0.000 0.995 94 S CB 1.892 65.053 63.200 -0.065 0.000 1.058 94 S HN 0.916 nan 8.310 nan 0.000 0.488 95 P HA 0.286 nan 4.420 nan 0.000 0.274 95 P C 0.710 177.979 177.300 -0.053 0.000 1.256 95 P CA -0.104 62.931 63.100 -0.109 0.000 0.795 95 P CB 0.026 31.676 31.700 -0.083 0.000 1.038 99 V N 0.953 120.844 119.914 -0.038 0.000 2.568 99 V HA -0.252 3.868 4.120 -0.000 0.000 0.253 99 V C 2.198 178.215 176.094 -0.127 0.000 1.072 99 V CA 2.834 65.064 62.300 -0.116 0.000 1.084 99 V CB -0.889 30.819 31.823 -0.191 0.000 0.676 99 V HN 0.680 nan 8.190 nan 0.000 0.469 100 H N 0.008 119.056 119.070 -0.038 0.000 2.321 100 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 100 H C 2.465 177.772 175.328 -0.035 0.000 1.087 100 H CA 2.133 58.160 56.048 -0.036 0.000 1.319 100 H CB -0.173 29.573 29.762 -0.027 0.000 1.379 100 H HN 0.407 nan 8.280 nan 0.000 0.501 101 R N 1.123 121.685 120.500 0.104 0.000 2.096 101 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 101 R C 2.211 178.516 176.300 0.008 0.000 1.127 101 R CA 1.192 57.317 56.100 0.042 0.000 0.968 101 R CB -0.198 30.119 30.300 0.030 0.000 0.861 101 R HN 0.032 nan 8.270 nan 0.000 0.440 102 V N 0.609 120.518 119.914 -0.008 0.000 2.358 102 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 102 V C 2.214 178.279 176.094 -0.048 0.000 1.047 102 V CA 2.271 64.552 62.300 -0.031 0.000 1.035 102 V CB -0.474 31.323 31.823 -0.043 0.000 0.658 102 V HN 0.473 nan 8.190 nan 0.000 0.452 103 T N -0.489 114.030 114.554 -0.059 0.000 2.708 103 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 103 T C 1.730 176.406 174.700 -0.040 0.000 1.037 103 T CA 1.999 64.057 62.100 -0.070 0.000 1.146 103 T CB -0.372 68.445 68.868 -0.085 0.000 0.865 103 T HN 0.586 nan 8.240 nan 0.000 0.435 104 D N 0.570 120.962 120.400 -0.013 0.000 2.117 104 D HA -0.047 4.593 4.640 -0.000 0.000 0.197 104 D C 1.996 178.285 176.300 -0.018 0.000 0.987 104 D CA 0.883 54.879 54.000 -0.007 0.000 0.829 104 D CB -0.302 40.503 40.800 0.009 0.000 0.961 104 D HN 0.364 nan 8.370 nan 0.000 0.460 105 I N 0.404 120.961 120.570 -0.022 0.000 2.179 105 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 105 I C 2.492 178.583 176.117 -0.044 0.000 1.088 105 I CA 1.145 62.427 61.300 -0.030 0.000 1.357 105 I CB -0.353 37.629 38.000 -0.031 0.000 1.051 105 I HN 0.050 nan 8.210 nan 0.000 0.409 106 A N 0.754 123.543 122.820 -0.051 0.000 1.908 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 106 A C 2.279 179.834 177.584 -0.049 0.000 1.181 106 A CA 1.618 53.619 52.037 -0.060 0.000 0.627 106 A CB -0.892 18.067 19.000 -0.068 0.000 0.818 106 A HN 0.416 nan 8.150 nan 0.000 0.445 107 L N -1.435 119.763 121.223 -0.042 0.000 2.217 107 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 107 L C 2.337 179.193 176.870 -0.024 0.000 1.107 107 L CA 1.221 56.040 54.840 -0.036 0.000 0.783 107 L CB -0.224 41.813 42.059 -0.036 0.000 0.919 107 L HN 0.309 nan 8.230 nan 0.000 0.442 108 K N -0.198 120.191 120.400 -0.019 0.000 2.418 108 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 108 K C 1.937 178.538 176.600 0.001 0.000 1.035 108 K CA 0.652 56.933 56.287 -0.009 0.000 1.003 108 K CB 0.134 32.629 32.500 -0.008 0.000 0.793 108 K HN 0.204 nan 8.250 nan 0.000 0.494 109 A N 0.935 123.751 122.820 -0.007 0.000 2.123 109 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 109 A C 0.872 178.510 177.584 0.088 0.000 1.152 109 A CA 0.871 52.915 52.037 0.012 0.000 0.728 109 A CB 0.024 18.970 19.000 -0.090 0.000 0.814 109 A HN 0.290 nan 8.150 nan 0.000 0.464 110 S N -2.453 113.275 115.700 0.047 0.000 2.694 110 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 110 S C -0.549 174.047 174.600 -0.006 0.000 1.180 110 S CA -0.403 57.824 58.200 0.045 0.000 0.864 110 S CB -0.057 63.190 63.200 0.078 0.000 1.198 110 S HN 0.009 nan 8.310 nan 0.000 0.499 111 N N 0.517 119.192 118.700 -0.043 0.000 2.383 111 N HA 0.171 4.911 4.740 -0.000 0.000 0.192 111 N C 0.338 175.882 175.510 0.056 0.000 1.141 111 N CA 0.174 53.220 53.050 -0.007 0.000 0.851 111 N CB 0.158 38.666 38.487 0.035 0.000 0.976 111 N HN 0.501 nan 8.380 nan 0.000 0.465 112 V N 1.917 121.834 119.914 0.005 0.000 2.901 112 V HA -0.032 4.088 4.120 -0.000 0.000 0.307 112 V C 0.159 176.267 176.094 0.024 0.000 1.084 112 V CA 0.076 62.425 62.300 0.081 0.000 1.184 112 V CB 0.470 32.310 31.823 0.030 0.000 0.941 112 V HN 0.147 nan 8.190 nan 0.000 0.493 113 R N 4.582 125.094 120.500 0.020 0.000 2.668 113 R HA 0.498 4.838 4.340 -0.000 0.000 0.279 113 R C -0.823 175.450 176.300 -0.045 0.000 0.976 113 R CA -0.972 55.063 56.100 -0.108 0.000 0.978 113 R CB 1.334 31.406 30.300 -0.380 0.000 1.133 113 R HN 0.634 nan 8.270 nan 0.000 0.484 114 L N 1.344 122.538 121.223 -0.048 0.000 2.257 114 L HA 0.406 4.746 4.340 -0.000 0.000 0.290 114 L C 0.950 177.791 176.870 -0.048 0.000 1.044 114 L CA 0.459 55.243 54.840 -0.093 0.000 0.810 114 L CB 1.341 43.356 42.059 -0.073 0.000 1.193 114 L HN 0.834 nan 8.230 nan 0.000 0.425 115 G N 3.730 112.370 108.800 -0.267 0.000 2.545 115 G HA2 0.141 4.101 3.960 -0.000 0.000 0.212 115 G HA3 0.141 4.101 3.960 -0.000 0.000 0.212 115 G C 0.373 175.256 174.900 -0.028 0.000 1.144 115 G CA 0.179 45.207 45.100 -0.119 0.000 0.813 115 G HN 0.569 nan 8.290 nan 0.000 0.531 119 V N 5.475 125.363 119.914 -0.044 0.000 2.370 119 V HA 0.496 4.616 4.120 -0.000 0.000 0.283 119 V C -0.028 176.079 176.094 0.022 0.000 1.023 119 V CA -0.324 61.963 62.300 -0.022 0.000 0.857 119 V CB 1.624 33.440 31.823 -0.013 0.000 0.985 119 V HN 0.689 nan 8.190 nan 0.000 0.443 120 E N 2.608 122.832 120.200 0.040 0.000 2.355 120 E HA 0.488 4.838 4.350 -0.000 0.000 0.261 120 E C 0.489 177.099 176.600 0.018 0.000 0.943 120 E CA -0.990 55.438 56.400 0.047 0.000 0.806 120 E CB 1.784 31.537 29.700 0.089 0.000 1.286 120 E HN 0.417 nan 8.360 nan 0.000 0.424 121 R N 1.121 121.621 120.500 -0.000 0.000 2.082 121 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 121 R C 1.730 177.962 176.300 -0.112 0.000 1.136 121 R CA 2.555 58.632 56.100 -0.040 0.000 0.935 121 R CB -0.860 29.418 30.300 -0.037 0.000 0.842 121 R HN 0.591 nan 8.270 nan 0.000 0.430 122 A N -1.419 121.297 122.820 -0.173 0.000 1.930 122 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 122 A C 0.138 177.233 177.584 -0.815 0.000 1.176 122 A CA 0.744 52.472 52.037 -0.515 0.000 0.632 122 A CB -0.050 18.613 19.000 -0.561 0.000 0.819 122 A HN 0.257 nan 8.150 nan 0.000 0.445 123 F N -2.481 117.487 119.950 0.030 0.000 2.613 123 F HA 0.629 5.156 4.527 -0.000 0.000 0.310 123 F C 0.370 176.172 175.800 0.004 0.000 1.085 123 F CA -0.618 57.398 58.000 0.026 0.000 0.945 123 F CB 1.686 40.717 39.000 0.052 0.000 1.298 123 F HN 0.110 nan 8.300 nan 0.000 0.455 124 G N 0.154 109.055 108.800 0.168 0.000 2.563 124 G HA2 0.637 4.597 3.960 -0.000 0.000 0.302 124 G HA3 0.637 4.597 3.960 -0.000 0.000 0.302 124 G C -1.628 173.250 174.900 -0.036 0.000 1.301 124 G CA -0.759 44.362 45.100 0.035 0.000 0.965 124 G HN 0.565 nan 8.290 nan 0.000 0.480 125 S N -0.774 114.839 115.700 -0.144 0.000 2.599 125 S HA 0.823 5.293 4.470 -0.000 0.000 0.294 125 S C -0.629 173.646 174.600 -0.541 0.000 1.094 125 S CA -0.623 57.349 58.200 -0.380 0.000 0.931 125 S CB 1.631 64.618 63.200 -0.355 0.000 1.093 125 S HN 1.058 nan 8.310 nan 0.000 0.488 126 L N -0.693 120.050 121.223 -0.801 0.000 2.518 126 L HA 1.050 5.390 4.340 -0.000 0.000 0.257 126 L C -1.283 175.100 176.870 -0.812 0.000 0.980 126 L CA -1.096 53.346 54.840 -0.663 0.000 0.837 126 L CB 1.710 43.534 42.059 -0.392 0.000 1.410 126 L HN 0.689 nan 8.230 nan 0.000 0.410 127 A N 3.158 125.642 122.820 -0.560 0.000 2.356 127 A HA 0.875 5.195 4.320 -0.000 0.000 0.310 127 A C -1.116 176.180 177.584 -0.479 0.000 1.075 127 A CA -0.533 51.268 52.037 -0.393 0.000 0.746 127 A CB 1.442 20.360 19.000 -0.137 0.000 1.221 127 A HN 0.719 nan 8.150 nan 0.000 0.443 128 L N 2.341 123.341 121.223 -0.372 0.000 2.341 128 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 128 L C -1.386 175.384 176.870 -0.166 0.000 1.005 128 L CA -0.678 53.987 54.840 -0.291 0.000 0.818 128 L CB 1.626 43.618 42.059 -0.111 0.000 1.259 128 L HN 0.687 nan 8.230 nan 0.000 0.418 129 Y N 1.578 121.949 120.300 0.119 0.000 2.446 129 Y HA 0.702 5.252 4.550 -0.000 0.000 0.345 129 Y C -0.071 175.949 175.900 0.201 0.000 0.984 129 Y CA -0.922 57.266 58.100 0.147 0.000 1.058 129 Y CB 1.515 40.075 38.460 0.167 0.000 1.220 129 Y HN 0.456 nan 8.280 nan 0.000 0.455 130 H N 1.279 120.501 119.070 0.252 0.000 3.060 130 H HA 0.179 4.735 4.556 -0.000 0.000 0.330 130 H C -0.168 175.241 175.328 0.135 0.000 1.305 130 H CA -0.649 55.499 56.048 0.166 0.000 1.209 130 H CB 2.134 31.967 29.762 0.118 0.000 1.913 130 H HN 0.744 nan 8.280 nan 0.000 0.534 131 K N 0.850 121.219 120.400 -0.051 0.000 2.288 131 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 131 K C -0.537 176.210 176.600 0.244 0.000 1.048 131 K CA 0.929 57.266 56.287 0.084 0.000 0.956 131 K CB 0.311 32.804 32.500 -0.012 0.000 0.746 131 K HN 0.154 nan 8.250 nan 0.000 0.461 132 D N 2.061 122.766 120.400 0.509 0.000 2.274 132 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 132 D C 0.496 176.940 176.300 0.240 0.000 1.104 132 D CA -0.198 53.981 54.000 0.299 0.000 0.840 132 D CB 1.767 42.696 40.800 0.215 0.000 1.100 132 D HN 0.123 nan 8.370 nan 0.000 0.477 133 Q N 0.934 120.873 119.800 0.232 0.000 2.152 133 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 133 Q C 1.655 177.778 176.000 0.204 0.000 0.985 133 Q CA 1.127 57.121 55.803 0.318 0.000 0.863 133 Q CB 0.020 28.959 28.738 0.335 0.000 0.904 133 Q HN 0.300 nan 8.270 nan 0.000 0.422 134 S N -0.412 115.356 115.700 0.113 0.000 2.383 134 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 134 S C 1.929 176.557 174.600 0.047 0.000 1.026 134 S CA 1.461 59.693 58.200 0.053 0.000 0.981 134 S CB -0.138 63.075 63.200 0.023 0.000 0.818 134 S HN 0.421 nan 8.310 nan 0.000 0.472 135 T N 1.564 116.116 114.554 -0.004 0.000 2.674 135 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 135 T C 1.869 176.580 174.700 0.019 0.000 1.039 135 T CA 1.521 63.568 62.100 -0.088 0.000 1.150 135 T CB -0.509 68.078 68.868 -0.468 0.000 0.864 135 T HN 0.232 nan 8.240 nan 0.000 0.427 136 V N 1.675 121.645 119.914 0.094 0.000 2.255 136 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 136 V C 2.544 178.723 176.094 0.142 0.000 1.051 136 V CA 1.601 64.002 62.300 0.168 0.000 1.018 136 V CB -0.782 31.236 31.823 0.325 0.000 0.641 136 V HN 0.420 nan 8.190 nan 0.000 0.445 137 L N -0.588 120.703 121.223 0.114 0.000 2.046 137 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 137 L C 2.629 179.534 176.870 0.058 0.000 1.077 137 L CA 2.091 56.940 54.840 0.015 0.000 0.747 137 L CB -0.830 41.158 42.059 -0.119 0.000 0.896 137 L HN 0.472 nan 8.230 nan 0.000 0.432 138 H N -0.394 118.669 119.070 -0.011 0.000 2.353 138 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 138 H C 2.416 177.743 175.328 -0.002 0.000 1.090 138 H CA 1.906 57.945 56.048 -0.014 0.000 1.327 138 H CB 0.023 29.768 29.762 -0.028 0.000 1.383 138 H HN 0.106 nan 8.280 nan 0.000 0.508 139 S N -0.602 115.035 115.700 -0.105 0.000 2.368 139 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 139 S C 2.368 176.909 174.600 -0.098 0.000 1.030 139 S CA 0.911 59.023 58.200 -0.146 0.000 0.999 139 S CB -0.837 62.332 63.200 -0.051 0.000 0.844 139 S HN 0.755 nan 8.310 nan 0.000 0.459 140 G N 2.051 110.846 108.800 -0.008 0.000 2.491 140 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G C 1.055 175.977 174.900 0.038 0.000 1.180 140 G CA 1.318 46.467 45.100 0.081 0.000 0.774 140 G HN 0.411 nan 8.290 nan 0.000 0.562 141 D N 0.142 120.531 120.400 -0.019 0.000 2.117 141 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 141 D C 2.790 179.034 176.300 -0.093 0.000 0.987 141 D CA 0.926 54.897 54.000 -0.049 0.000 0.829 141 D CB -0.517 40.261 40.800 -0.036 0.000 0.961 141 D HN 0.226 nan 8.370 nan 0.000 0.460 142 V N 0.803 120.600 119.914 -0.196 0.000 2.343 142 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 142 V C 2.690 178.729 176.094 -0.091 0.000 1.051 142 V CA 1.005 63.199 62.300 -0.176 0.000 1.036 142 V CB -0.520 31.142 31.823 -0.269 0.000 0.654 142 V HN 0.053 nan 8.190 nan 0.000 0.451 143 V N -0.182 119.689 119.914 -0.072 0.000 2.261 143 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 143 V C 2.356 178.442 176.094 -0.014 0.000 1.047 143 V CA 2.109 64.389 62.300 -0.033 0.000 1.015 143 V CB -0.555 31.258 31.823 -0.016 0.000 0.642 143 V HN 0.435 nan 8.190 nan 0.000 0.446 144 L N -0.142 121.080 121.223 -0.002 0.000 2.043 144 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 144 L C 2.373 179.234 176.870 -0.015 0.000 1.075 144 L CA 1.744 56.583 54.840 -0.002 0.000 0.752 144 L CB -0.787 41.264 42.059 -0.013 0.000 0.891 144 L HN 0.367 nan 8.230 nan 0.000 0.432 145 D N -0.036 120.350 120.400 -0.025 0.000 2.144 145 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 145 D C 2.229 178.519 176.300 -0.016 0.000 0.978 145 D CA 1.428 55.416 54.000 -0.021 0.000 0.833 145 D CB -0.032 40.753 40.800 -0.024 0.000 0.961 145 D HN 0.309 nan 8.370 nan 0.000 0.470 146 A N 0.988 123.797 122.820 -0.019 0.000 1.930 146 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 146 A C 2.206 179.786 177.584 -0.006 0.000 1.175 146 A CA 1.150 53.179 52.037 -0.014 0.000 0.627 146 A CB -0.697 18.292 19.000 -0.018 0.000 0.815 146 A HN 0.436 nan 8.150 nan 0.000 0.443 147 I N -4.428 116.140 120.570 -0.003 0.000 3.728 147 I HA 0.435 4.605 4.170 -0.000 0.000 0.307 147 I C 1.107 177.226 176.117 0.005 0.000 1.276 147 I CA 0.508 61.810 61.300 0.004 0.000 1.285 147 I CB -0.306 37.700 38.000 0.011 0.000 1.038 147 I HN 0.350 nan 8.210 nan 0.000 0.445 148 G N 1.901 110.700 108.800 -0.000 0.000 2.326 148 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.286 148 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.286 148 G C -0.065 174.835 174.900 0.001 0.000 1.096 148 G CA 0.453 45.552 45.100 -0.001 0.000 1.003 148 G HN 0.637 nan 8.290 nan 0.000 0.503 149 S N -0.725 114.973 115.700 -0.002 0.000 2.851 149 S HA 0.918 5.388 4.470 -0.000 0.000 0.313 149 S C -0.399 174.187 174.600 -0.023 0.000 1.163 149 S CA 0.408 58.606 58.200 -0.003 0.000 0.850 149 S CB 1.781 64.990 63.200 0.014 0.000 1.245 149 S HN 1.371 nan 8.310 nan 0.000 0.558 150 E N -0.525 119.653 120.200 -0.038 0.000 2.416 150 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 150 E C 0.158 176.681 176.600 -0.128 0.000 1.055 150 E CA -0.944 55.404 56.400 -0.085 0.000 0.825 150 E CB 0.551 30.208 29.700 -0.072 0.000 1.312 150 E HN 0.203 nan 8.360 nan 0.000 0.452 151 V N 1.099 120.862 119.914 -0.253 0.000 2.233 151 V HA -0.324 3.796 4.120 -0.000 0.000 0.252 151 V C 2.151 178.170 176.094 -0.126 0.000 1.063 151 V CA 2.288 64.382 62.300 -0.343 0.000 1.032 151 V CB -0.845 30.702 31.823 -0.460 0.000 0.645 151 V HN 0.686 nan 8.190 nan 0.000 0.446 152 R N 0.042 120.491 120.500 -0.085 0.000 2.303 152 R HA -0.108 4.232 4.340 -0.000 0.000 0.225 152 R C 1.991 178.288 176.300 -0.005 0.000 1.114 152 R CA 0.817 56.898 56.100 -0.033 0.000 1.007 152 R CB -0.530 29.751 30.300 -0.032 0.000 0.861 152 R HN 0.562 nan 8.270 nan 0.000 0.471 153 K N 1.161 121.559 120.400 -0.003 0.000 2.459 153 K HA -0.014 4.306 4.320 -0.000 0.000 0.193 153 K C 0.593 177.227 176.600 0.057 0.000 1.030 153 K CA -0.011 56.290 56.287 0.023 0.000 1.026 153 K CB 0.173 32.685 32.500 0.020 0.000 0.809 153 K HN 0.241 nan 8.250 nan 0.000 0.504 154 R N 0.736 121.283 120.500 0.078 0.000 2.641 154 R HA 0.094 4.434 4.340 -0.000 0.000 0.269 154 R C -0.579 175.797 176.300 0.127 0.000 1.074 154 R CA -0.132 56.054 56.100 0.143 0.000 1.133 154 R CB 0.147 30.588 30.300 0.234 0.000 1.029 154 R HN -0.284 nan 8.270 nan 0.000 0.488 155 T N 3.133 117.775 114.554 0.146 0.000 2.901 155 T HA 0.091 4.441 4.350 -0.000 0.000 0.301 155 T C -0.010 174.732 174.700 0.070 0.000 1.012 155 T CA -0.272 61.889 62.100 0.101 0.000 1.135 155 T CB 0.499 69.426 68.868 0.097 0.000 0.936 155 T HN 0.407 nan 8.240 nan 0.000 0.539 156 K N 3.639 124.012 120.400 -0.044 0.000 2.185 156 K HA 0.292 4.612 4.320 -0.000 0.000 0.271 156 K C -2.481 173.961 176.600 -0.263 0.000 1.013 156 K CA -1.798 54.363 56.287 -0.210 0.000 0.943 156 K CB 0.165 32.576 32.500 -0.149 0.000 0.998 156 K HN 0.308 nan 8.250 nan 0.000 0.468 157 P HA -0.013 nan 4.420 nan 0.000 0.271 157 P C -0.919 176.276 177.300 -0.176 0.000 1.226 157 P CA -0.225 62.677 63.100 -0.329 0.000 0.765 157 P CB 0.644 32.086 31.700 -0.431 0.000 0.835 158 S N 1.103 116.730 115.700 -0.122 0.000 2.456 158 S HA 0.478 4.948 4.470 -0.000 0.000 0.316 158 S C 0.057 174.595 174.600 -0.103 0.000 1.089 158 S CA -0.644 57.498 58.200 -0.097 0.000 1.101 158 S CB 0.410 63.564 63.200 -0.076 0.000 0.995 158 S HN 0.458 nan 8.310 nan 0.000 0.468 159 T N 0.480 114.989 114.554 -0.074 0.000 2.832 159 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 159 T C 0.979 175.655 174.700 -0.039 0.000 0.968 159 T CA -0.081 61.985 62.100 -0.057 0.000 1.107 159 T CB 0.937 69.790 68.868 -0.025 0.000 0.916 159 T HN 0.971 nan 8.240 nan 0.000 0.517 160 S N 2.546 118.235 115.700 -0.018 0.000 2.559 160 S HA 0.247 4.717 4.470 -0.000 0.000 0.226 160 S C -0.094 174.642 174.600 0.226 0.000 1.000 160 S CA -0.867 57.369 58.200 0.060 0.000 0.948 160 S CB 0.027 63.242 63.200 0.024 0.000 0.870 160 S HN 0.849 nan 8.310 nan 0.000 0.497 161 W N 0.930 122.197 121.300 -0.054 0.000 3.800 161 W HA 0.486 5.146 4.660 0.000 0.000 0.299 161 W C -2.222 174.256 176.519 -0.069 0.000 1.231 161 W CA -0.296 57.023 57.345 -0.045 0.000 1.232 161 W CB 1.498 30.934 29.460 -0.040 0.000 1.291 161 W HN 0.000 nan 8.180 nan 0.000 0.514 162 T N 4.513 118.857 114.554 -0.350 0.000 3.109 162 T HA 0.429 4.779 4.350 -0.000 0.000 0.311 162 T C -1.603 172.972 174.700 -0.208 0.000 1.011 162 T CA -0.063 61.950 62.100 -0.145 0.000 1.026 162 T CB 1.449 70.331 68.868 0.024 0.000 1.047 162 T HN 0.519 nan 8.240 nan 0.000 0.448 163 E N 3.563 123.746 120.200 -0.028 0.000 2.378 163 E HA 0.544 4.894 4.350 -0.000 0.000 0.283 163 E C -1.898 174.830 176.600 0.214 0.000 0.979 163 E CA -0.727 55.703 56.400 0.050 0.000 0.795 163 E CB 1.831 31.560 29.700 0.047 0.000 1.221 163 E HN 0.439 nan 8.360 nan 0.000 0.428 164 V N 4.999 125.031 119.914 0.197 0.000 2.459 164 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 164 V C -0.121 176.045 176.094 0.120 0.000 1.029 164 V CA -0.492 61.922 62.300 0.190 0.000 0.874 164 V CB 1.428 33.339 31.823 0.145 0.000 0.985 164 V HN 0.553 nan 8.190 nan 0.000 0.438 165 I N 3.720 124.354 120.570 0.106 0.000 2.466 165 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 165 I C -0.387 175.763 176.117 0.056 0.000 1.026 165 I CA -0.255 61.096 61.300 0.085 0.000 1.078 165 I CB 1.836 39.896 38.000 0.100 0.000 1.249 165 I HN 0.535 nan 8.210 nan 0.000 0.429 166 C N 4.396 123.725 119.300 0.049 0.000 2.398 166 C HA 0.663 5.123 4.460 -0.000 0.000 0.364 166 C C 1.085 176.092 174.990 0.028 0.000 1.219 166 C CA -0.365 58.673 59.018 0.033 0.000 2.312 166 C CB 0.953 28.710 27.740 0.028 0.000 2.428 166 C HN 0.996 nan 8.230 nan 0.000 0.564 167 A N 2.625 125.456 122.820 0.018 0.000 2.312 167 A HA -0.144 4.176 4.320 -0.000 0.000 0.286 167 A C 0.187 177.783 177.584 0.020 0.000 1.425 167 A CA 0.140 52.186 52.037 0.016 0.000 0.748 167 A CB -1.640 17.372 19.000 0.020 0.000 1.126 167 A HN 0.669 nan 8.150 nan 0.000 0.368 168 I N 1.497 122.065 120.570 -0.003 0.000 2.872 168 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 168 I C 1.590 177.717 176.117 0.018 0.000 1.216 168 I CA 1.466 62.754 61.300 -0.020 0.000 1.424 168 I CB 0.077 37.991 38.000 -0.143 0.000 1.351 168 I HN 0.818 nan 8.210 nan 0.000 0.592 169 T N 3.476 118.073 114.554 0.073 0.000 2.902 169 T HA 0.360 4.710 4.350 -0.000 0.000 0.280 169 T C -1.862 172.879 174.700 0.069 0.000 0.992 169 T CA -1.675 60.468 62.100 0.071 0.000 1.015 169 T CB 1.457 70.376 68.868 0.084 0.000 1.044 169 T HN 0.309 nan 8.240 nan 0.000 0.520 170 P HA -0.040 nan 4.420 nan 0.000 0.216 170 P C 0.806 178.138 177.300 0.053 0.000 1.150 170 P CA 0.962 64.086 63.100 0.040 0.000 0.837 170 P CB 0.004 31.720 31.700 0.028 0.000 0.786 171 D N -2.276 118.161 120.400 0.062 0.000 2.097 171 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 171 D C 1.926 178.288 176.300 0.104 0.000 0.984 171 D CA 1.175 55.211 54.000 0.059 0.000 0.826 171 D CB -1.005 39.817 40.800 0.036 0.000 0.973 171 D HN 0.357 nan 8.370 nan 0.000 0.460 172 H N -0.108 118.963 119.070 0.003 0.000 2.353 172 H HA -0.074 4.481 4.556 -0.000 0.000 0.300 172 H C 1.963 177.293 175.328 0.004 0.000 1.090 172 H CA 1.177 57.226 56.048 0.002 0.000 1.327 172 H CB 0.235 30.000 29.762 0.005 0.000 1.383 172 H HN 0.113 nan 8.280 nan 0.000 0.508 173 A N 0.198 123.077 122.820 0.098 0.000 1.877 173 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 173 A C 2.635 180.241 177.584 0.036 0.000 1.186 173 A CA 1.589 53.636 52.037 0.016 0.000 0.620 173 A CB -0.938 18.063 19.000 0.001 0.000 0.822 173 A HN 0.322 nan 8.150 nan 0.000 0.443 174 V N -0.189 119.753 119.914 0.046 0.000 2.332 174 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 174 V C 2.577 178.696 176.094 0.041 0.000 1.055 174 V CA 2.138 64.460 62.300 0.036 0.000 1.038 174 V CB -0.664 31.177 31.823 0.030 0.000 0.651 174 V HN 0.570 nan 8.190 nan 0.000 0.450 175 L N -1.096 120.164 121.223 0.062 0.000 2.093 175 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 175 L C 2.230 179.135 176.870 0.059 0.000 1.085 175 L CA 1.446 56.321 54.840 0.057 0.000 0.755 175 L CB -0.304 41.793 42.059 0.062 0.000 0.904 175 L HN 0.266 nan 8.230 nan 0.000 0.435 176 I N -0.265 120.349 120.570 0.074 0.000 2.252 176 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 176 I C 1.956 178.090 176.117 0.028 0.000 1.102 176 I CA 0.991 62.318 61.300 0.045 0.000 1.385 176 I CB -0.311 37.694 38.000 0.008 0.000 1.064 176 I HN 0.329 nan 8.210 nan 0.000 0.414 177 N N 0.771 119.486 118.700 0.024 0.000 2.381 177 N HA -0.107 4.633 4.740 -0.000 0.000 0.182 177 N C 1.810 177.333 175.510 0.022 0.000 1.025 177 N CA 1.022 54.085 53.050 0.021 0.000 0.888 177 N CB -0.128 38.369 38.487 0.016 0.000 0.965 177 N HN 0.396 nan 8.380 nan 0.000 0.438 178 R N -0.027 120.487 120.500 0.023 0.000 2.175 178 R HA 0.194 4.534 4.340 -0.000 0.000 0.202 178 R C 0.234 176.545 176.300 0.018 0.000 1.018 178 R CA 0.262 56.373 56.100 0.018 0.000 1.029 178 R CB 0.311 30.621 30.300 0.016 0.000 0.959 178 R HN 0.215 nan 8.270 nan 0.000 0.480 179 Q N 0.883 120.696 119.800 0.022 0.000 2.390 179 Q HA 0.195 4.535 4.340 -0.000 0.000 0.249 179 Q C -0.290 175.724 176.000 0.024 0.000 0.996 179 Q CA 0.252 56.067 55.803 0.019 0.000 0.899 179 Q CB 1.151 29.899 28.738 0.017 0.000 1.216 179 Q HN 0.475 nan 8.270 nan 0.000 0.465 180 N N 2.723 121.436 118.700 0.022 0.000 2.710 180 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 180 N C -0.137 175.400 175.510 0.046 0.000 1.059 180 N CA 1.265 54.332 53.050 0.029 0.000 0.720 180 N CB -0.917 37.589 38.487 0.031 0.000 0.983 180 N HN 0.394 nan 8.380 nan 0.000 0.544 181 R N 0.321 120.846 120.500 0.043 0.000 2.229 181 R HA 0.552 4.892 4.340 -0.000 0.000 0.328 181 R C 0.082 176.418 176.300 0.060 0.000 1.009 181 R CA 0.307 56.447 56.100 0.066 0.000 0.864 181 R CB 0.552 30.883 30.300 0.051 0.000 1.085 181 R HN 0.340 nan 8.270 nan 0.000 0.453 182 S N 1.732 117.495 115.700 0.107 0.000 2.526 182 S HA 0.199 4.669 4.470 -0.000 0.000 0.220 182 S C 0.740 175.353 174.600 0.021 0.000 1.017 182 S CA 0.065 58.253 58.200 -0.021 0.000 0.930 182 S CB 0.907 63.953 63.200 -0.258 0.000 0.856 182 S HN 0.785 nan 8.310 nan 0.000 0.497 183 G N 1.260 110.216 108.800 0.260 0.000 2.829 183 G HA2 0.497 4.457 3.960 -0.000 0.000 0.173 183 G HA3 0.497 4.457 3.960 -0.000 0.000 0.173 183 G C 0.016 174.985 174.900 0.115 0.000 1.476 183 G CA -0.281 44.985 45.100 0.276 0.000 1.072 183 G HN 0.333 nan 8.290 nan 0.000 0.577 187 Q N 4.142 123.935 119.800 -0.012 0.000 2.282 187 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 187 Q C -0.207 175.786 176.000 -0.012 0.000 0.964 187 Q CA -0.767 55.031 55.803 -0.008 0.000 0.880 187 Q CB 2.036 30.772 28.738 -0.004 0.000 1.286 187 Q HN 0.682 nan 8.270 nan 0.000 0.445 188 S N 0.931 116.627 115.700 -0.006 0.000 2.563 188 S HA 0.549 5.019 4.470 -0.000 0.000 0.284 188 S C 0.625 175.224 174.600 -0.002 0.000 1.331 188 S CA 0.060 58.258 58.200 -0.004 0.000 1.047 188 S CB 0.555 63.760 63.200 0.009 0.000 0.859 188 S HN 1.023 nan 8.310 nan 0.000 0.514 194 I N 4.641 124.808 120.570 -0.671 0.000 2.608 194 I HA 0.873 5.043 4.170 -0.000 0.000 0.295 194 I C -2.088 173.551 176.117 -0.798 0.000 1.049 194 I CA -1.244 59.715 61.300 -0.567 0.000 1.063 194 I CB 2.075 39.989 38.000 -0.143 0.000 1.248 194 I HN 0.690 nan 8.210 nan 0.000 0.424 195 L N 3.924 124.826 121.223 -0.535 0.000 2.455 195 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 195 L C -1.331 175.477 176.870 -0.102 0.000 0.968 195 L CA -0.014 54.633 54.840 -0.322 0.000 0.827 195 L CB 2.161 44.046 42.059 -0.290 0.000 1.317 195 L HN 0.881 nan 8.230 nan 0.000 0.407 196 E N 2.105 122.300 120.200 -0.009 0.000 2.234 196 E HA 0.738 5.088 4.350 -0.000 0.000 0.266 196 E C -1.364 175.190 176.600 -0.077 0.000 0.877 196 E CA -0.446 55.945 56.400 -0.016 0.000 0.758 196 E CB 1.700 31.434 29.700 0.057 0.000 1.170 196 E HN 0.815 nan 8.360 nan 0.000 0.415 197 T N 0.502 114.974 114.554 -0.137 0.000 2.901 197 T HA 0.541 4.891 4.350 -0.000 0.000 0.293 197 T C -0.762 173.750 174.700 -0.314 0.000 1.084 197 T CA -0.929 61.065 62.100 -0.175 0.000 1.008 197 T CB 1.825 70.659 68.868 -0.058 0.000 1.170 197 T HN 0.438 nan 8.240 nan 0.000 0.509 198 E N 1.402 121.426 120.200 -0.294 0.000 2.278 198 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 198 E C -2.908 173.655 176.600 -0.063 0.000 0.890 198 E CA -2.395 53.837 56.400 -0.281 0.000 0.770 198 E CB 2.222 31.605 29.700 -0.529 0.000 1.212 198 E HN 0.387 nan 8.360 nan 0.000 0.415 199 P HA 0.083 nan 4.420 nan 0.000 0.274 199 P C -0.116 177.211 177.300 0.046 0.000 1.260 199 P CA 0.144 63.275 63.100 0.052 0.000 0.793 199 P CB 0.715 32.466 31.700 0.085 0.000 1.048 200 A N 0.995 123.812 122.820 -0.006 0.000 1.872 200 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 200 A C 2.310 179.773 177.584 -0.202 0.000 1.187 200 A CA 2.004 54.010 52.037 -0.050 0.000 0.614 200 A CB -1.957 17.050 19.000 0.011 0.000 0.826 200 A HN 0.616 nan 8.150 nan 0.000 0.442 201 G N -1.146 107.448 108.800 -0.343 0.000 2.503 201 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 201 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 201 G C 1.334 175.889 174.900 -0.574 0.000 1.131 201 G CA 1.316 45.945 45.100 -0.786 0.000 0.756 201 G HN 0.573 nan 8.290 nan 0.000 0.572 202 Y N -0.074 120.127 120.300 -0.166 0.000 2.465 202 Y HA -0.035 4.515 4.550 0.000 0.000 0.289 202 Y C 2.746 178.571 175.900 -0.125 0.000 1.150 202 Y CA 0.536 58.575 58.100 -0.102 0.000 1.293 202 Y CB -0.664 37.767 38.460 -0.049 0.000 0.977 202 Y HN 0.121 nan 8.280 nan 0.000 0.556 203 V N -0.027 119.847 119.914 -0.066 0.000 2.759 203 V HA -0.242 3.878 4.120 -0.000 0.000 0.256 203 V C 1.965 177.981 176.094 -0.130 0.000 1.080 203 V CA 1.380 63.628 62.300 -0.086 0.000 1.101 203 V CB -0.417 31.335 31.823 -0.118 0.000 0.698 203 V HN 0.460 nan 8.190 nan 0.000 0.477 204 L N -0.129 120.967 121.223 -0.212 0.000 2.046 204 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 204 L C 2.551 179.364 176.870 -0.094 0.000 1.077 204 L CA 2.046 56.772 54.840 -0.190 0.000 0.747 204 L CB -0.632 41.268 42.059 -0.265 0.000 0.896 204 L HN 0.294 nan 8.230 nan 0.000 0.432 205 K N 0.691 121.062 120.400 -0.049 0.000 2.026 205 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 205 K C 2.067 178.670 176.600 0.004 0.000 1.048 205 K CA 1.592 57.881 56.287 0.003 0.000 0.929 205 K CB -0.418 32.126 32.500 0.074 0.000 0.713 205 K HN 0.188 nan 8.250 nan 0.000 0.439 206 A N 0.760 123.588 122.820 0.013 0.000 1.892 206 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 206 A C 2.425 180.012 177.584 0.005 0.000 1.188 206 A CA 2.449 54.499 52.037 0.021 0.000 0.631 206 A CB -1.306 17.723 19.000 0.049 0.000 0.822 206 A HN 0.481 nan 8.150 nan 0.000 0.447 207 A N -0.137 122.669 122.820 -0.025 0.000 1.877 207 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 207 A C 2.015 179.574 177.584 -0.041 0.000 1.186 207 A CA 2.224 54.234 52.037 -0.045 0.000 0.620 207 A CB -0.775 18.160 19.000 -0.108 0.000 0.822 207 A HN 0.586 nan 8.150 nan 0.000 0.443 208 N N -0.310 118.364 118.700 -0.042 0.000 2.084 208 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 208 N C 1.706 177.201 175.510 -0.025 0.000 1.030 208 N CA 1.689 54.718 53.050 -0.035 0.000 0.849 208 N CB -0.187 38.277 38.487 -0.039 0.000 1.012 208 N HN 0.422 nan 8.380 nan 0.000 0.423 209 E N 0.303 120.492 120.200 -0.018 0.000 2.072 209 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 209 E C 1.949 178.533 176.600 -0.026 0.000 0.985 209 E CA 0.970 57.360 56.400 -0.016 0.000 0.801 209 E CB -0.628 29.067 29.700 -0.008 0.000 0.750 209 E HN 0.441 nan 8.360 nan 0.000 0.452 210 A N 1.532 124.335 122.820 -0.028 0.000 1.892 210 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 210 A C 2.166 179.728 177.584 -0.037 0.000 1.188 210 A CA 2.036 54.049 52.037 -0.041 0.000 0.631 210 A CB -0.574 18.413 19.000 -0.021 0.000 0.822 210 A HN 0.331 nan 8.150 nan 0.000 0.447 211 E N -0.276 119.907 120.200 -0.029 0.000 2.072 211 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 211 E C 1.957 178.543 176.600 -0.024 0.000 0.985 211 E CA 1.154 57.538 56.400 -0.026 0.000 0.801 211 E CB -0.118 29.567 29.700 -0.025 0.000 0.750 211 E HN 0.590 nan 8.360 nan 0.000 0.452 212 K N -0.067 120.319 120.400 -0.023 0.000 2.160 212 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 212 K C 2.010 178.597 176.600 -0.022 0.000 1.047 212 K CA 1.523 57.799 56.287 -0.019 0.000 0.930 212 K CB -0.005 32.486 32.500 -0.015 0.000 0.720 212 K HN 0.023 nan 8.250 nan 0.000 0.450 213 S N -0.552 115.131 115.700 -0.030 0.000 2.517 213 S HA 0.214 4.684 4.470 -0.000 0.000 0.214 213 S C 0.155 174.732 174.600 -0.038 0.000 0.991 213 S CA -0.083 58.096 58.200 -0.035 0.000 0.906 213 S CB 0.831 64.005 63.200 -0.044 0.000 0.789 213 S HN 0.345 nan 8.310 nan 0.000 0.513 214 A N 1.328 124.126 122.820 -0.037 0.000 2.612 214 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 214 A C -1.680 175.888 177.584 -0.028 0.000 1.075 214 A CA -0.915 51.099 52.037 -0.037 0.000 0.680 214 A CB 0.725 19.694 19.000 -0.052 0.000 1.279 214 A HN 0.086 nan 8.150 nan 0.000 0.411 215 N N 1.712 120.398 118.700 -0.024 0.000 2.555 215 N HA 0.470 5.210 4.740 -0.000 0.000 0.244 215 N C -0.226 175.274 175.510 -0.015 0.000 1.114 215 N CA 0.147 53.186 53.050 -0.018 0.000 0.963 215 N CB -0.037 38.441 38.487 -0.015 0.000 1.276 215 N HN 0.702 nan 8.380 nan 0.000 0.510 216 I N -2.734 117.828 120.570 -0.013 0.000 3.322 216 I HA 0.635 4.805 4.170 -0.000 0.000 0.313 216 I C -0.666 175.449 176.117 -0.003 0.000 1.129 216 I CA -0.877 60.418 61.300 -0.007 0.000 0.963 216 I CB 2.250 40.246 38.000 -0.006 0.000 1.273 216 I HN -0.122 nan 8.210 nan 0.000 0.473 217 T N 3.850 118.405 114.554 0.002 0.000 2.786 217 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 217 T C -0.072 174.628 174.700 0.002 0.000 0.992 217 T CA -0.305 61.797 62.100 0.004 0.000 0.954 217 T CB 1.041 69.912 68.868 0.005 0.000 0.934 217 T HN 0.259 nan 8.240 nan 0.000 0.440 218 I N 4.930 125.497 120.570 -0.004 0.000 2.517 218 I HA 0.091 4.261 4.170 -0.000 0.000 0.285 218 I C 0.940 177.054 176.117 -0.005 0.000 1.106 218 I CA -0.149 61.132 61.300 -0.031 0.000 1.402 218 I CB 0.346 38.310 38.000 -0.059 0.000 1.399 218 I HN 0.621 nan 8.210 nan 0.000 0.535 219 I N 3.834 124.391 120.570 -0.023 0.000 2.685 219 I HA 0.145 4.315 4.170 -0.000 0.000 0.251 219 I C 0.510 176.651 176.117 0.039 0.000 1.102 219 I CA 0.868 62.177 61.300 0.015 0.000 1.442 219 I CB -0.208 37.791 38.000 -0.002 0.000 1.194 219 I HN 0.503 nan 8.210 nan 0.000 0.448 220 D N -0.936 119.422 120.400 -0.071 0.000 2.717 220 D HA 0.461 5.101 4.640 -0.000 0.000 0.223 220 D C -1.290 174.801 176.300 -0.347 0.000 1.240 220 D CA -0.070 53.871 54.000 -0.097 0.000 0.801 220 D CB 2.705 43.532 40.800 0.045 0.000 1.556 220 D HN -0.250 nan 8.370 nan 0.000 0.462 221 V N 3.041 122.610 119.914 -0.575 0.000 2.443 221 V HA 0.316 4.436 4.120 -0.000 0.000 0.272 221 V C -0.333 175.676 176.094 -0.143 0.000 1.002 221 V CA -0.926 61.111 62.300 -0.438 0.000 0.840 221 V CB 1.195 32.623 31.823 -0.658 0.000 1.042 221 V HN 0.460 nan 8.190 nan 0.000 0.446 222 K N 3.229 123.587 120.400 -0.071 0.000 2.285 222 K HA 0.661 4.981 4.320 -0.000 0.000 0.286 222 K C 0.636 177.189 176.600 -0.078 0.000 1.072 222 K CA 0.161 56.443 56.287 -0.009 0.000 0.913 222 K CB 1.441 33.954 32.500 0.022 0.000 1.067 222 K HN 0.680 nan 8.250 nan 0.000 0.479 223 A N 4.638 127.384 122.820 -0.123 0.000 2.419 223 A HA 0.195 4.514 4.320 -0.000 0.000 0.233 223 A C 0.100 177.619 177.584 -0.109 0.000 1.217 223 A CA -0.183 51.653 52.037 -0.336 0.000 0.944 223 A CB 0.546 19.043 19.000 -0.839 0.000 1.025 223 A HN 0.439 nan 8.150 nan 0.000 0.524 224 V N 0.035 120.005 119.914 0.092 0.000 2.904 224 V HA 0.647 4.767 4.120 -0.000 0.000 0.305 224 V C 1.163 177.354 176.094 0.162 0.000 1.067 224 V CA 0.466 62.905 62.300 0.231 0.000 1.044 224 V CB 0.506 32.459 31.823 0.215 0.000 1.050 224 V HN 1.238 nan 8.190 nan 0.000 0.475 225 G N 2.392 111.296 108.800 0.174 0.000 2.632 225 G HA2 0.111 4.071 3.960 -0.000 0.000 0.224 225 G HA3 0.111 4.071 3.960 -0.000 0.000 0.224 225 G C 0.651 175.646 174.900 0.157 0.000 1.341 225 G CA 0.015 45.202 45.100 0.146 0.000 0.880 225 G HN 1.489 nan 8.290 nan 0.000 0.566 226 A N -1.265 121.663 122.820 0.180 0.000 2.072 226 A HA 0.599 4.919 4.320 -0.000 0.000 0.216 226 A C 0.574 178.494 177.584 0.560 0.000 1.156 226 A CA 1.482 53.685 52.037 0.276 0.000 0.701 226 A CB -0.001 19.146 19.000 0.244 0.000 0.816 226 A HN 1.005 nan 8.150 nan 0.000 0.458 227 F N -0.542 119.411 119.950 0.006 0.000 2.518 227 F HA 0.587 5.114 4.527 -0.000 0.000 0.323 227 F C 0.599 176.389 175.800 -0.017 0.000 1.129 227 F CA -1.643 56.357 58.000 -0.001 0.000 0.920 227 F CB 1.478 40.479 39.000 0.001 0.000 1.160 227 F HN 0.036 nan 8.300 nan 0.000 0.440 228 G N 3.319 112.143 108.800 0.040 0.000 2.356 228 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 228 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 228 G C -0.659 174.226 174.900 -0.024 0.000 1.145 228 G CA -0.646 44.440 45.100 -0.023 0.000 0.850 228 G HN 0.557 nan 8.290 nan 0.000 0.487 229 R N 0.757 121.236 120.500 -0.036 0.000 2.628 229 R HA 0.505 4.845 4.340 -0.000 0.000 0.288 229 R C -1.547 174.698 176.300 -0.092 0.000 0.980 229 R CA -0.870 55.200 56.100 -0.050 0.000 0.891 229 R CB 2.431 32.717 30.300 -0.022 0.000 1.188 229 R HN 0.413 nan 8.270 nan 0.000 0.450 230 L N 0.990 122.142 121.223 -0.117 0.000 2.365 230 L HA 0.587 4.927 4.340 -0.000 0.000 0.273 230 L C -1.172 175.610 176.870 -0.147 0.000 1.000 230 L CA 0.097 54.859 54.840 -0.130 0.000 0.819 230 L CB 2.501 44.510 42.059 -0.083 0.000 1.284 230 L HN 0.563 nan 8.230 nan 0.000 0.418 231 T N 6.199 120.686 114.554 -0.113 0.000 2.881 231 T HA 0.714 5.064 4.350 -0.000 0.000 0.291 231 T C -0.967 173.713 174.700 -0.033 0.000 0.990 231 T CA -0.337 61.713 62.100 -0.082 0.000 0.976 231 T CB 1.090 69.919 68.868 -0.066 0.000 0.970 231 T HN 0.615 nan 8.240 nan 0.000 0.438 232 L N 0.917 122.161 121.223 0.036 0.000 2.327 232 L HA 1.131 5.471 4.340 -0.000 0.000 0.258 232 L C -0.669 176.238 176.870 0.062 0.000 1.024 232 L CA -1.276 53.595 54.840 0.051 0.000 0.825 232 L CB 1.339 43.444 42.059 0.078 0.000 1.386 232 L HN 0.685 nan 8.230 nan 0.000 0.417 233 A N -0.708 122.132 122.820 0.033 0.000 2.569 233 A HA 1.080 5.400 4.320 -0.000 0.000 0.290 233 A C -0.110 177.482 177.584 0.014 0.000 1.136 233 A CA -0.115 51.934 52.037 0.022 0.000 0.710 233 A CB 1.257 20.257 19.000 -0.000 0.000 1.303 233 A HN 2.009 nan 8.150 nan 0.000 0.413 234 G N -0.116 108.689 108.800 0.008 0.000 2.339 234 G HA2 0.361 4.321 3.960 -0.000 0.000 0.275 234 G HA3 0.361 4.321 3.960 -0.000 0.000 0.275 234 G C -1.541 173.360 174.900 0.001 0.000 1.323 234 G CA -0.960 44.142 45.100 0.002 0.000 0.927 234 G HN 0.694 nan 8.290 nan 0.000 0.486 235 K N 0.797 121.195 120.400 -0.003 0.000 2.436 235 K HA 0.115 4.435 4.320 -0.000 0.000 0.275 235 K C 1.391 177.988 176.600 -0.005 0.000 0.999 235 K CA 0.123 56.407 56.287 -0.004 0.000 0.980 235 K CB 1.347 33.843 32.500 -0.007 0.000 0.919 235 K HN 0.800 nan 8.250 nan 0.000 0.484 236 E N 2.166 122.364 120.200 -0.003 0.000 2.070 236 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 236 E C 1.689 178.281 176.600 -0.014 0.000 1.004 236 E CA 1.833 58.231 56.400 -0.003 0.000 0.805 236 E CB -0.053 29.647 29.700 0.000 0.000 0.744 236 E HN 0.800 nan 8.360 nan 0.000 0.451 237 G N 0.993 109.783 108.800 -0.017 0.000 2.433 237 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.216 237 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.216 237 G C 1.251 176.130 174.900 -0.036 0.000 1.186 237 G CA 1.033 46.117 45.100 -0.026 0.000 0.779 237 G HN 0.270 nan 8.290 nan 0.000 0.543 238 D N 0.414 120.795 120.400 -0.030 0.000 2.116 238 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 238 D C 2.767 179.037 176.300 -0.051 0.000 0.998 238 D CA 1.160 55.138 54.000 -0.037 0.000 0.836 238 D CB -0.533 40.252 40.800 -0.025 0.000 0.951 238 D HN 0.197 nan 8.370 nan 0.000 0.449 239 V N 1.193 121.084 119.914 -0.038 0.000 2.332 239 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 239 V C 2.338 178.368 176.094 -0.107 0.000 1.055 239 V CA 1.736 64.011 62.300 -0.041 0.000 1.038 239 V CB -0.493 31.336 31.823 0.009 0.000 0.651 239 V HN 0.157 nan 8.190 nan 0.000 0.450 240 E N -0.637 119.509 120.200 -0.090 0.000 2.106 240 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 240 E C 2.403 178.906 176.600 -0.161 0.000 0.984 240 E CA 0.947 57.273 56.400 -0.123 0.000 0.806 240 E CB -0.090 29.566 29.700 -0.073 0.000 0.750 240 E HN 0.499 nan 8.360 nan 0.000 0.458 241 E N 0.329 120.456 120.200 -0.122 0.000 2.051 241 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 241 E C 2.087 178.591 176.600 -0.161 0.000 0.991 241 E CA 1.129 57.459 56.400 -0.118 0.000 0.799 241 E CB -0.211 29.442 29.700 -0.079 0.000 0.748 241 E HN 0.242 nan 8.360 nan 0.000 0.449 242 A N 1.304 124.021 122.820 -0.173 0.000 1.908 242 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 242 A C 2.414 179.767 177.584 -0.386 0.000 1.181 242 A CA 2.247 54.164 52.037 -0.199 0.000 0.627 242 A CB -0.610 18.309 19.000 -0.135 0.000 0.818 242 A HN 0.294 nan 8.150 nan 0.000 0.445 243 A N -0.155 122.279 122.820 -0.643 0.000 1.902 243 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 243 A C 2.522 179.742 177.584 -0.607 0.000 1.181 243 A CA 2.202 53.494 52.037 -1.242 0.000 0.623 243 A CB -1.050 17.218 19.000 -1.220 0.000 0.818 243 A HN 1.084 nan 8.150 nan 0.000 0.443 244 A N -0.156 122.456 122.820 -0.347 0.000 1.877 244 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 244 A C 2.524 180.018 177.584 -0.151 0.000 1.186 244 A CA 2.190 54.109 52.037 -0.197 0.000 0.620 244 A CB -1.063 17.854 19.000 -0.139 0.000 0.822 244 A HN 1.080 nan 8.150 nan 0.000 0.443 245 A N -0.149 122.581 122.820 -0.151 0.000 1.902 245 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 245 A C 2.522 180.060 177.584 -0.076 0.000 1.181 245 A CA 2.182 54.161 52.037 -0.096 0.000 0.623 245 A CB -1.069 17.880 19.000 -0.085 0.000 0.818 245 A HN 1.060 nan 8.150 nan 0.000 0.443 246 A N 0.026 122.784 122.820 -0.103 0.000 1.865 246 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 246 A C 2.129 179.722 177.584 0.015 0.000 1.191 246 A CA 1.671 53.700 52.037 -0.014 0.000 0.623 246 A CB -0.684 18.360 19.000 0.075 0.000 0.826 246 A HN 0.492 nan 8.150 nan 0.000 0.444 247 I N -1.166 119.398 120.570 -0.010 0.000 2.226 247 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 247 I C 2.703 178.811 176.117 -0.014 0.000 1.100 247 I CA 1.577 62.883 61.300 0.010 0.000 1.374 247 I CB -0.315 37.682 38.000 -0.006 0.000 1.057 247 I HN 0.340 nan 8.210 nan 0.000 0.413 248 R N 1.013 121.493 120.500 -0.032 0.000 2.083 248 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 248 R C 2.402 178.692 176.300 -0.016 0.000 1.137 248 R CA 1.842 57.925 56.100 -0.028 0.000 0.951 248 R CB -0.347 29.932 30.300 -0.035 0.000 0.851 248 R HN 0.388 nan 8.270 nan 0.000 0.434 249 A N 0.978 123.793 122.820 -0.009 0.000 1.940 249 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 249 A C 2.023 179.611 177.584 0.006 0.000 1.176 249 A CA 1.287 53.328 52.037 0.006 0.000 0.631 249 A CB -0.401 18.607 19.000 0.013 0.000 0.814 249 A HN 0.281 nan 8.150 nan 0.000 0.446 250 I N 0.390 120.959 120.570 -0.001 0.000 2.439 250 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 250 I C 1.303 177.387 176.117 -0.056 0.000 1.139 250 I CA 1.183 62.467 61.300 -0.026 0.000 1.438 250 I CB -1.426 36.563 38.000 -0.017 0.000 1.085 250 I HN 0.258 nan 8.210 nan 0.000 0.427 251 D N 0.970 121.347 120.400 -0.039 0.000 2.309 251 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 251 D C 1.052 177.326 176.300 -0.043 0.000 0.968 251 D CA 0.674 54.648 54.000 -0.043 0.000 0.882 251 D CB 0.147 40.928 40.800 -0.033 0.000 0.918 251 D HN 0.530 nan 8.370 nan 0.000 0.503 252 Q N 0.000 119.779 119.800 -0.034 0.000 2.315 252 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 252 Q CA 0.000 55.788 55.803 -0.024 0.000 1.022 252 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 252 Q HN 0.000 nan 8.270 nan 0.000 0.481