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 3dy0_1_A DATA FIRST_RESID 26 DATA SEQUENCE RRDFTFDLYR ALASAAPSQN IFFSPVSISM SLAMLSLGAG SSTKMQILEG DATA SEQUENCE LGLNLQKSSE KELHRGFQQL LQELNQPRDG FQLSLGNALF TDLVVDLQDT DATA SEQUENCE FVSAMKTLYL ADTFPTNFRD SAGAMKQIND YVAKQTKGKI VDLLKNLDSN DATA SEQUENCE AVVIMVNYIF FKAKWETSFN HKGTQEQDFY VTSETVVRVP MMSREDQYHY DATA SEQUENCE LLDRNLSCRV VGVPYQGNAT ALFILPSEGK MQQVENGLSE KTLRKWLKMF DATA SEQUENCE KKRQLELYLP KFSIEGSYQL EKVLPSLGIS NVFTSHADLS GISNHSNIQV DATA SEQUENCE SEMVHKAVVE VDESGTRAAA ATGTIFTF 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.319 176.300 0.032 0.000 0.893 26 R CA 0.000 nan 56.100 nan 0.000 0.921 26 R CB 0.000 nan 30.300 nan 0.000 0.687 27 R N 1.613 122.138 120.500 0.042 0.000 2.316 27 R HA 0.400 4.777 4.340 0.062 0.000 0.314 27 R C -1.060 175.292 176.300 0.088 0.000 1.069 27 R CA 0.121 56.259 56.100 0.063 0.000 0.959 27 R CB 0.773 31.113 30.300 0.067 0.000 0.987 27 R HN 0.722 nan 8.270 nan 0.000 0.446 28 D N 5.257 125.722 120.400 0.108 0.000 2.420 28 D HA 0.036 4.713 4.640 0.062 0.000 0.255 28 D C 0.418 176.807 176.300 0.148 0.000 1.185 28 D CA -0.537 53.555 54.000 0.152 0.000 0.904 28 D CB 0.269 41.178 40.800 0.181 0.000 1.102 28 D HN 0.428 nan 8.370 nan 0.000 0.534 29 F N 3.085 123.058 119.950 0.037 0.000 2.027 29 F HA -0.304 4.266 4.527 0.072 0.000 0.297 29 F C 1.944 177.728 175.800 -0.026 0.000 1.129 29 F CA 2.236 60.241 58.000 0.008 0.000 1.195 29 F CB -0.621 38.383 39.000 0.007 0.000 0.960 29 F HN 0.300 nan 8.300 nan 0.000 0.485 30 T N 0.613 115.010 114.554 -0.263 0.000 2.665 30 T HA -0.236 4.151 4.350 0.062 0.000 0.268 30 T C 1.711 176.095 174.700 -0.527 0.000 1.035 30 T CA 2.107 63.895 62.100 -0.520 0.000 1.151 30 T CB -0.676 67.804 68.868 -0.647 0.000 0.862 30 T HN 0.238 nan 8.240 nan 0.000 0.438 31 F N 1.066 121.012 119.950 -0.008 0.000 2.569 31 F HA 0.154 4.715 4.527 0.058 0.000 0.295 31 F C 2.157 177.975 175.800 0.031 0.000 1.115 31 F CA 0.100 58.126 58.000 0.043 0.000 1.450 31 F CB -0.353 38.641 39.000 -0.009 0.000 1.107 31 F HN 0.046 nan 8.300 nan 0.000 0.563 32 D N 0.094 120.531 120.400 0.062 0.000 2.149 32 D HA -0.098 4.579 4.640 0.062 0.000 0.201 32 D C 2.280 178.508 176.300 -0.119 0.000 0.972 32 D CA 0.726 54.726 54.000 0.000 0.000 0.835 32 D CB -0.342 40.451 40.800 -0.012 0.000 0.966 32 D HN 0.147 nan 8.370 nan 0.000 0.476 33 L N -0.036 121.008 121.223 -0.298 0.000 2.056 33 L HA -0.136 4.241 4.340 0.062 0.000 0.207 33 L C 2.168 178.786 176.870 -0.420 0.000 1.078 33 L CA 1.510 56.061 54.840 -0.481 0.000 0.749 33 L CB -0.996 40.551 42.059 -0.853 0.000 0.901 33 L HN 0.045 nan 8.230 nan 0.000 0.433 34 Y N 0.521 120.667 120.300 -0.256 0.000 2.114 34 Y HA -0.302 4.317 4.550 0.115 0.000 0.282 34 Y C 2.714 178.580 175.900 -0.057 0.000 1.165 34 Y CA 2.176 60.249 58.100 -0.045 0.000 1.148 34 Y CB -0.210 38.376 38.460 0.209 0.000 0.972 34 Y HN 0.141 nan 8.280 nan 0.000 0.504 35 R N -0.078 120.461 120.500 0.065 0.000 2.096 35 R HA -0.153 4.224 4.340 0.062 0.000 0.235 35 R C 2.514 178.728 176.300 -0.144 0.000 1.127 35 R CA 1.057 57.159 56.100 0.002 0.000 0.968 35 R CB -0.602 29.765 30.300 0.112 0.000 0.861 35 R HN 0.491 nan 8.270 nan 0.000 0.440 36 A N 1.181 123.893 122.820 -0.181 0.000 1.902 36 A HA -0.125 4.232 4.320 0.062 0.000 0.217 36 A C 2.155 179.590 177.584 -0.248 0.000 1.181 36 A CA 1.113 53.035 52.037 -0.191 0.000 0.623 36 A CB -0.482 18.396 19.000 -0.204 0.000 0.818 36 A HN 0.169 nan 8.150 nan 0.000 0.443 37 L N -0.872 120.118 121.223 -0.389 0.000 2.056 37 L HA -0.180 4.197 4.340 0.062 0.000 0.207 37 L C 3.116 179.811 176.870 -0.293 0.000 1.078 37 L CA 1.077 55.667 54.840 -0.416 0.000 0.749 37 L CB -0.634 41.009 42.059 -0.693 0.000 0.901 37 L HN 0.440 nan 8.230 nan 0.000 0.433 38 A N -0.600 121.985 122.820 -0.391 0.000 1.902 38 A HA -0.187 4.170 4.320 0.062 0.000 0.217 38 A C 2.496 180.011 177.584 -0.116 0.000 1.181 38 A CA 2.103 53.979 52.037 -0.268 0.000 0.623 38 A CB -0.575 18.220 19.000 -0.341 0.000 0.818 38 A HN 0.368 nan 8.150 nan 0.000 0.443 39 S N -0.384 115.251 115.700 -0.109 0.000 2.402 39 S HA 0.056 4.563 4.470 0.062 0.000 0.229 39 S C 2.135 176.707 174.600 -0.047 0.000 1.021 39 S CA 0.931 59.098 58.200 -0.056 0.000 0.974 39 S CB -0.286 62.884 63.200 -0.049 0.000 0.800 39 S HN 0.772 nan 8.310 nan 0.000 0.484 40 A N 0.433 123.213 122.820 -0.066 0.000 2.066 40 A HA 0.524 4.881 4.320 0.062 0.000 0.218 40 A C 1.130 178.707 177.584 -0.012 0.000 1.157 40 A CA 0.992 53.004 52.037 -0.041 0.000 0.670 40 A CB -0.104 18.864 19.000 -0.052 0.000 0.804 40 A HN 0.453 nan 8.150 nan 0.000 0.453 41 A N 0.068 122.884 122.820 -0.007 0.000 3.127 41 A HA 0.598 4.955 4.320 0.062 0.000 0.319 41 A C -3.059 174.538 177.584 0.021 0.000 1.104 41 A CA -1.200 50.849 52.037 0.020 0.000 0.802 41 A CB 0.280 19.312 19.000 0.054 0.000 1.193 41 A HN 0.097 nan 8.150 nan 0.000 0.479 42 P HA 0.204 nan 4.420 nan 0.000 0.266 42 P C 0.720 178.046 177.300 0.043 0.000 1.195 42 P CA 1.045 64.162 63.100 0.028 0.000 0.768 42 P CB 0.753 32.467 31.700 0.024 0.000 0.838 43 S N -1.018 114.717 115.700 0.058 0.000 3.270 43 S HA -0.167 4.340 4.470 0.062 0.000 0.293 43 S C 0.308 174.952 174.600 0.074 0.000 1.278 43 S CA 0.917 59.160 58.200 0.070 0.000 1.038 43 S CB -1.375 61.861 63.200 0.060 0.000 1.218 43 S HN 0.576 nan 8.310 nan 0.000 0.659 44 Q N 1.280 121.124 119.800 0.073 0.000 2.248 44 Q HA 0.474 4.851 4.340 0.062 0.000 0.263 44 Q C 0.201 176.265 176.000 0.106 0.000 1.007 44 Q CA -0.738 55.112 55.803 0.078 0.000 0.877 44 Q CB 0.502 29.283 28.738 0.071 0.000 1.315 44 Q HN 0.265 nan 8.270 nan 0.000 0.454 45 N N 1.020 119.785 118.700 0.107 0.000 2.479 45 N HA 0.199 4.976 4.740 0.062 0.000 0.257 45 N C -0.370 175.274 175.510 0.224 0.000 1.232 45 N CA 0.249 53.386 53.050 0.145 0.000 0.920 45 N CB 0.588 39.143 38.487 0.113 0.000 1.105 45 N HN 0.362 nan 8.380 nan 0.000 0.444 46 I N 1.806 122.559 120.570 0.306 0.000 2.533 46 I HA 0.443 4.650 4.170 0.062 0.000 0.290 46 I C -0.886 175.582 176.117 0.585 0.000 1.056 46 I CA -0.515 61.029 61.300 0.407 0.000 1.057 46 I CB 1.161 39.313 38.000 0.252 0.000 1.240 46 I HN 0.355 nan 8.210 nan 0.000 0.423 47 F N 8.410 128.663 119.950 0.505 0.000 2.670 47 F HA 0.610 5.167 4.527 0.050 0.000 0.332 47 F C -1.509 174.673 175.800 0.636 0.000 1.179 47 F CA -0.866 57.401 58.000 0.445 0.000 1.076 47 F CB 1.324 40.510 39.000 0.310 0.000 1.322 47 F HN 0.337 nan 8.300 nan 0.000 0.515 48 F N 2.001 121.732 119.950 -0.365 0.000 2.741 48 F HA 0.708 5.277 4.527 0.070 0.000 0.313 48 F C -1.453 174.202 175.800 -0.241 0.000 1.153 48 F CA -1.379 56.585 58.000 -0.058 0.000 0.931 48 F CB 1.235 40.217 39.000 -0.029 0.000 1.335 48 F HN 0.277 nan 8.300 nan 0.000 0.460 49 S N 1.840 117.648 115.700 0.179 0.000 2.461 49 S HA 0.502 5.009 4.470 0.062 0.000 0.322 49 S C -2.155 172.486 174.600 0.070 0.000 1.063 49 S CA -1.542 56.648 58.200 -0.017 0.000 1.120 49 S CB 0.933 64.234 63.200 0.169 0.000 0.968 49 S HN 0.495 nan 8.310 nan 0.000 0.467 50 P HA -0.112 nan 4.420 nan 0.000 0.215 50 P C 1.523 178.963 177.300 0.233 0.000 1.153 50 P CA 0.760 63.958 63.100 0.162 0.000 0.853 50 P CB 0.109 31.793 31.700 -0.027 0.000 0.788 51 V N -0.313 119.684 119.914 0.137 0.000 2.332 51 V HA -0.251 3.906 4.120 0.062 0.000 0.248 51 V C 2.610 178.769 176.094 0.109 0.000 1.055 51 V CA 2.453 64.852 62.300 0.164 0.000 1.038 51 V CB -1.484 30.422 31.823 0.139 0.000 0.651 51 V HN 0.241 nan 8.190 nan 0.000 0.450 52 S N -0.390 115.388 115.700 0.131 0.000 2.368 52 S HA -0.136 4.371 4.470 0.062 0.000 0.225 52 S C 1.883 176.549 174.600 0.110 0.000 1.030 52 S CA 1.763 60.046 58.200 0.138 0.000 0.999 52 S CB -0.306 63.071 63.200 0.295 0.000 0.844 52 S HN 0.537 nan 8.310 nan 0.000 0.459 53 I N 1.680 122.332 120.570 0.136 0.000 2.286 53 I HA -0.110 4.097 4.170 0.062 0.000 0.245 53 I C 2.751 178.890 176.117 0.037 0.000 1.104 53 I CA 1.271 62.644 61.300 0.121 0.000 1.397 53 I CB -0.527 37.572 38.000 0.166 0.000 1.072 53 I HN 0.443 nan 8.210 nan 0.000 0.417 54 S N 1.059 116.758 115.700 -0.000 0.000 2.383 54 S HA -0.239 4.268 4.470 0.062 0.000 0.227 54 S C 2.105 176.600 174.600 -0.175 0.000 1.026 54 S CA 1.107 59.163 58.200 -0.241 0.000 0.981 54 S CB -0.635 62.490 63.200 -0.126 0.000 0.818 54 S HN 0.444 nan 8.310 nan 0.000 0.472 55 M N 1.766 121.171 119.600 -0.325 0.000 2.117 55 M HA -0.076 4.441 4.480 0.062 0.000 0.262 55 M C 2.052 178.117 176.300 -0.391 0.000 1.065 55 M CA 1.646 56.514 55.300 -0.720 0.000 1.114 55 M CB -0.395 31.805 32.600 -0.666 0.000 1.361 55 M HN 0.354 nan 8.290 nan 0.000 0.408 56 S N 0.891 116.475 115.700 -0.193 0.000 2.368 56 S HA -0.100 4.407 4.470 0.062 0.000 0.225 56 S C 1.746 176.291 174.600 -0.091 0.000 1.030 56 S CA 1.295 59.434 58.200 -0.101 0.000 0.999 56 S CB -0.457 62.751 63.200 0.013 0.000 0.844 56 S HN 0.503 nan 8.310 nan 0.000 0.459 57 L N 0.942 122.109 121.223 -0.093 0.000 2.093 57 L HA -0.089 4.288 4.340 0.062 0.000 0.208 57 L C 2.748 179.586 176.870 -0.054 0.000 1.085 57 L CA 1.053 55.848 54.840 -0.075 0.000 0.755 57 L CB -0.622 41.361 42.059 -0.127 0.000 0.904 57 L HN 0.323 nan 8.230 nan 0.000 0.435 58 A N -0.184 122.599 122.820 -0.061 0.000 1.902 58 A HA -0.224 4.133 4.320 0.062 0.000 0.217 58 A C 2.300 179.905 177.584 0.036 0.000 1.181 58 A CA 1.640 53.721 52.037 0.073 0.000 0.623 58 A CB -0.425 18.725 19.000 0.250 0.000 0.818 58 A HN 0.323 nan 8.150 nan 0.000 0.443 59 M N -1.295 118.131 119.600 -0.289 0.000 2.117 59 M HA -0.109 4.408 4.480 0.062 0.000 0.262 59 M C 2.185 178.507 176.300 0.036 0.000 1.065 59 M CA 1.333 56.422 55.300 -0.351 0.000 1.114 59 M CB -0.417 31.892 32.600 -0.484 0.000 1.361 59 M HN 0.454 nan 8.290 nan 0.000 0.408 60 L N 0.620 121.874 121.223 0.051 0.000 2.083 60 L HA -0.168 4.209 4.340 0.062 0.000 0.209 60 L C 2.636 179.557 176.870 0.085 0.000 1.083 60 L CA 2.220 57.126 54.840 0.110 0.000 0.752 60 L CB -0.746 41.338 42.059 0.042 0.000 0.899 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 S N -1.295 114.457 115.700 0.087 0.000 2.442 61 S HA -0.168 4.339 4.470 0.062 0.000 0.236 61 S C 2.031 176.715 174.600 0.141 0.000 1.007 61 S CA 1.160 59.422 58.200 0.103 0.000 0.965 61 S CB -0.918 62.359 63.200 0.128 0.000 0.773 61 S HN 0.534 nan 8.310 nan 0.000 0.504 62 L N 0.843 122.174 121.223 0.180 0.000 2.127 62 L HA 0.008 4.385 4.340 0.062 0.000 0.211 62 L C 2.449 179.422 176.870 0.172 0.000 1.089 62 L CA 1.276 56.225 54.840 0.181 0.000 0.757 62 L CB -0.654 41.538 42.059 0.222 0.000 0.899 62 L HN 0.598 nan 8.230 nan 0.000 0.434 63 G N -1.210 107.625 108.800 0.058 0.000 3.575 63 G HA2 0.492 4.489 3.960 0.062 0.000 0.273 63 G HA3 0.492 4.489 3.960 0.062 0.000 0.273 63 G C 0.186 175.026 174.900 -0.101 0.000 1.053 63 G CA 0.334 45.347 45.100 -0.145 0.000 0.803 63 G HN 0.272 nan 8.290 nan 0.000 0.528 64 A N -0.400 122.406 122.820 -0.024 0.000 2.294 64 A HA 0.924 5.281 4.320 0.062 0.000 0.330 64 A C 0.382 177.964 177.584 -0.003 0.000 1.133 64 A CA -0.002 52.024 52.037 -0.019 0.000 0.836 64 A CB 1.437 20.430 19.000 -0.012 0.000 1.190 64 A HN 0.684 nan 8.150 nan 0.000 0.492 65 G N -0.976 107.819 108.800 -0.007 0.000 2.733 65 G HA2 0.675 4.672 3.960 0.062 0.000 0.288 65 G HA3 0.675 4.672 3.960 0.062 0.000 0.288 65 G C 0.247 175.149 174.900 0.003 0.000 1.373 65 G CA 0.598 45.699 45.100 0.001 0.000 0.895 65 G HN 2.308 nan 8.290 nan 0.000 0.479 66 S N -0.536 115.169 115.700 0.007 0.000 3.908 66 S HA -0.378 4.129 4.470 0.062 0.000 0.571 66 S C 2.211 176.816 174.600 0.009 0.000 2.185 66 S CA 2.989 61.194 58.200 0.009 0.000 4.153 66 S CB -1.800 61.405 63.200 0.009 0.000 0.611 66 S HN 2.354 nan 8.310 nan 0.000 0.771 67 S N 0.413 116.119 115.700 0.011 0.000 2.399 67 S HA -0.093 4.414 4.470 0.062 0.000 0.231 67 S C 1.835 176.436 174.600 0.002 0.000 1.022 67 S CA 1.835 60.041 58.200 0.011 0.000 0.983 67 S CB -1.632 61.579 63.200 0.018 0.000 0.803 67 S HN 0.894 nan 8.310 nan 0.000 0.480 68 T N 2.175 116.726 114.554 -0.005 0.000 2.708 68 T HA -0.067 4.320 4.350 0.062 0.000 0.266 68 T C 1.781 176.462 174.700 -0.031 0.000 1.037 68 T CA 1.690 63.772 62.100 -0.029 0.000 1.146 68 T CB -0.295 68.551 68.868 -0.037 0.000 0.865 68 T HN 0.593 nan 8.240 nan 0.000 0.435 69 K N 0.569 120.962 120.400 -0.012 0.000 2.103 69 K HA 0.049 4.406 4.320 0.062 0.000 0.204 69 K C 2.440 179.042 176.600 0.005 0.000 1.052 69 K CA 0.874 57.162 56.287 0.001 0.000 0.945 69 K CB -0.229 32.282 32.500 0.017 0.000 0.722 69 K HN 0.273 nan 8.250 nan 0.000 0.443 70 M N 1.026 120.629 119.600 0.006 0.000 2.080 70 M HA -0.278 4.239 4.480 0.062 0.000 0.260 70 M C 1.992 178.296 176.300 0.007 0.000 1.068 70 M CA 1.816 57.121 55.300 0.009 0.000 1.109 70 M CB -0.066 32.540 32.600 0.010 0.000 1.342 70 M HN 0.230 nan 8.290 nan 0.000 0.405 71 Q N 0.078 119.880 119.800 0.003 0.000 2.096 71 Q HA -0.180 4.197 4.340 0.062 0.000 0.204 71 Q C 1.965 177.969 176.000 0.008 0.000 0.982 71 Q CA 1.866 57.673 55.803 0.007 0.000 0.850 71 Q CB -0.286 28.453 28.738 0.002 0.000 0.901 71 Q HN 0.616 nan 8.270 nan 0.000 0.422 72 I N 0.541 121.105 120.570 -0.010 0.000 2.202 72 I HA -0.285 3.922 4.170 0.062 0.000 0.242 72 I C 2.183 178.293 176.117 -0.012 0.000 1.091 72 I CA 1.083 62.374 61.300 -0.015 0.000 1.368 72 I CB -0.256 37.726 38.000 -0.030 0.000 1.058 72 I HN 0.198 nan 8.210 nan 0.000 0.410 73 L N 0.208 121.428 121.223 -0.006 0.000 2.056 73 L HA -0.186 4.191 4.340 0.062 0.000 0.207 73 L C 2.485 179.353 176.870 -0.003 0.000 1.078 73 L CA 1.461 56.295 54.840 -0.011 0.000 0.749 73 L CB -0.655 41.402 42.059 -0.003 0.000 0.901 73 L HN 0.278 nan 8.230 nan 0.000 0.433 74 E N 0.166 120.373 120.200 0.011 0.000 2.106 74 E HA -0.143 4.244 4.350 0.062 0.000 0.192 74 E C 2.226 178.853 176.600 0.046 0.000 0.984 74 E CA 0.968 57.382 56.400 0.023 0.000 0.806 74 E CB -0.239 29.476 29.700 0.024 0.000 0.750 74 E HN 0.554 nan 8.360 nan 0.000 0.458 75 G N 1.180 110.013 108.800 0.055 0.000 2.432 75 G HA2 -0.202 3.795 3.960 0.062 0.000 0.219 75 G HA3 -0.202 3.795 3.960 0.062 0.000 0.219 75 G C 1.494 176.490 174.900 0.160 0.000 1.135 75 G CA 0.254 45.423 45.100 0.115 0.000 0.767 75 G HN 0.112 nan 8.290 nan 0.000 0.550 76 L N 0.098 121.337 121.223 0.026 0.000 2.552 76 L HA 0.228 4.605 4.340 0.062 0.000 0.227 76 L C 2.022 178.910 176.870 0.031 0.000 1.146 76 L CA 0.542 55.337 54.840 -0.076 0.000 0.858 76 L CB 0.072 42.030 42.059 -0.169 0.000 0.969 76 L HN 0.393 nan 8.230 nan 0.000 0.451 77 G N -0.027 108.808 108.800 0.058 0.000 2.144 77 G HA2 -0.225 3.772 3.960 0.062 0.000 0.218 77 G HA3 -0.225 3.772 3.960 0.062 0.000 0.218 77 G C 0.121 175.031 174.900 0.017 0.000 0.988 77 G CA -0.375 44.758 45.100 0.055 0.000 0.659 77 G HN 0.173 nan 8.290 nan 0.000 0.522 78 L N 1.023 122.245 121.223 -0.002 0.000 2.399 78 L HA 0.418 4.795 4.340 0.062 0.000 0.266 78 L C 1.297 178.165 176.870 -0.005 0.000 1.114 78 L CA -0.556 54.275 54.840 -0.015 0.000 0.804 78 L CB 0.787 42.827 42.059 -0.033 0.000 1.146 78 L HN 0.556 nan 8.230 nan 0.000 0.451 79 N N 0.540 119.235 118.700 -0.007 0.000 2.531 79 N HA 0.368 5.145 4.740 0.062 0.000 0.301 79 N C 0.635 176.144 175.510 -0.001 0.000 1.310 79 N CA -0.520 52.529 53.050 -0.002 0.000 0.949 79 N CB 0.596 39.081 38.487 -0.003 0.000 1.111 79 N HN 0.360 nan 8.380 nan 0.000 0.565 80 L N -1.329 119.895 121.223 0.001 0.000 2.611 80 L HA 0.195 4.572 4.340 0.062 0.000 0.229 80 L C 1.016 177.888 176.870 0.004 0.000 1.137 80 L CA 0.383 55.225 54.840 0.004 0.000 0.901 80 L CB -1.664 40.398 42.059 0.005 0.000 1.098 80 L HN 0.523 nan 8.230 nan 0.000 0.456 81 Q N 0.514 120.314 119.800 0.000 0.000 2.304 81 Q HA 0.374 4.751 4.340 0.062 0.000 0.260 81 Q C 1.673 177.675 176.000 0.003 0.000 0.965 81 Q CA 0.252 56.055 55.803 0.001 0.000 0.898 81 Q CB 1.034 29.770 28.738 -0.003 0.000 1.196 81 Q HN 0.593 nan 8.270 nan 0.000 0.402 82 K N 1.448 121.854 120.400 0.009 0.000 2.147 82 K HA -0.182 4.175 4.320 0.062 0.000 0.205 82 K C 2.008 178.617 176.600 0.014 0.000 1.049 82 K CA 2.061 58.358 56.287 0.017 0.000 0.936 82 K CB -0.847 31.665 32.500 0.020 0.000 0.722 82 K HN 0.772 nan 8.250 nan 0.000 0.446 83 S N 0.377 116.081 115.700 0.006 0.000 2.399 83 S HA -0.127 4.380 4.470 0.062 0.000 0.231 83 S C 2.327 176.921 174.600 -0.010 0.000 1.022 83 S CA 1.525 59.725 58.200 0.001 0.000 0.983 83 S CB -0.256 62.943 63.200 -0.003 0.000 0.803 83 S HN 0.500 nan 8.310 nan 0.000 0.480 84 S N 1.550 117.240 115.700 -0.017 0.000 2.406 84 S HA -0.035 4.472 4.470 0.062 0.000 0.228 84 S C 1.874 176.441 174.600 -0.054 0.000 1.020 84 S CA 1.070 59.249 58.200 -0.036 0.000 0.965 84 S CB -0.325 62.856 63.200 -0.032 0.000 0.798 84 S HN 0.722 nan 8.310 nan 0.000 0.488 85 E N 1.422 121.603 120.200 -0.032 0.000 2.072 85 E HA -0.146 4.241 4.350 0.062 0.000 0.190 85 E C 2.117 178.702 176.600 -0.024 0.000 0.982 85 E CA 0.885 57.259 56.400 -0.043 0.000 0.803 85 E CB -0.042 29.676 29.700 0.030 0.000 0.755 85 E HN 0.394 nan 8.360 nan 0.000 0.453 86 K N 0.629 121.051 120.400 0.037 0.000 2.057 86 K HA -0.229 4.128 4.320 0.062 0.000 0.207 86 K C 2.095 178.711 176.600 0.027 0.000 1.049 86 K CA 1.690 58.022 56.287 0.076 0.000 0.931 86 K CB -0.041 32.490 32.500 0.051 0.000 0.714 86 K HN -0.065 nan 8.250 nan 0.000 0.440 87 E N 1.021 121.206 120.200 -0.025 0.000 2.150 87 E HA -0.174 4.213 4.350 0.062 0.000 0.193 87 E C 1.856 178.389 176.600 -0.111 0.000 0.985 87 E CA 0.799 57.165 56.400 -0.056 0.000 0.814 87 E CB -0.289 29.374 29.700 -0.062 0.000 0.752 87 E HN 0.325 nan 8.360 nan 0.000 0.466 88 L N 0.556 121.681 121.223 -0.164 0.000 1.989 88 L HA -0.201 4.176 4.340 0.062 0.000 0.211 88 L C 2.158 178.924 176.870 -0.174 0.000 1.071 88 L CA 2.102 56.787 54.840 -0.257 0.000 0.749 88 L CB -0.794 41.070 42.059 -0.326 0.000 0.890 88 L HN 0.278 nan 8.230 nan 0.000 0.431 89 H N -0.541 118.587 119.070 0.096 0.000 2.389 89 H HA -0.076 4.517 4.556 0.061 0.000 0.299 89 H C 2.371 177.684 175.328 -0.024 0.000 1.081 89 H CA 1.511 57.633 56.048 0.123 0.000 1.345 89 H CB -0.248 29.591 29.762 0.130 0.000 1.393 89 H HN 0.389 nan 8.280 nan 0.000 0.520 90 R N 0.901 121.442 120.500 0.069 0.000 2.081 90 R HA -0.102 4.275 4.340 0.062 0.000 0.235 90 R C 2.484 178.762 176.300 -0.037 0.000 1.131 90 R CA 1.291 57.392 56.100 0.001 0.000 0.960 90 R CB -0.446 29.851 30.300 -0.005 0.000 0.856 90 R HN 0.342 nan 8.270 nan 0.000 0.436 91 G N 0.091 108.838 108.800 -0.088 0.000 2.418 91 G HA2 -0.245 3.752 3.960 0.062 0.000 0.217 91 G HA3 -0.245 3.752 3.960 0.062 0.000 0.217 91 G C 1.145 175.983 174.900 -0.102 0.000 1.158 91 G CA 0.433 45.445 45.100 -0.146 0.000 0.771 91 G HN 0.250 nan 8.290 nan 0.000 0.545 92 F N 0.737 120.658 119.950 -0.047 0.000 2.206 92 F HA 0.034 4.597 4.527 0.060 0.000 0.298 92 F C 2.817 178.519 175.800 -0.163 0.000 1.090 92 F CA 1.102 59.067 58.000 -0.059 0.000 1.323 92 F CB -0.551 38.468 39.000 0.031 0.000 1.028 92 F HN 0.227 nan 8.300 nan 0.000 0.492 93 Q N 0.207 119.976 119.800 -0.051 0.000 2.084 93 Q HA -0.264 4.113 4.340 0.062 0.000 0.202 93 Q C 2.301 178.277 176.000 -0.040 0.000 0.978 93 Q CA 1.718 57.444 55.803 -0.128 0.000 0.844 93 Q CB -0.256 28.395 28.738 -0.144 0.000 0.898 93 Q HN 0.520 nan 8.270 nan 0.000 0.426 94 Q N -0.017 119.773 119.800 -0.016 0.000 2.084 94 Q HA -0.194 4.183 4.340 0.062 0.000 0.202 94 Q C 2.179 178.192 176.000 0.023 0.000 0.978 94 Q CA 1.317 57.118 55.803 -0.003 0.000 0.844 94 Q CB -0.098 28.635 28.738 -0.009 0.000 0.898 94 Q HN 0.428 nan 8.270 nan 0.000 0.426 95 L N 0.644 121.899 121.223 0.053 0.000 2.017 95 L HA -0.172 4.205 4.340 0.062 0.000 0.208 95 L C 2.056 178.970 176.870 0.074 0.000 1.073 95 L CA 1.661 56.553 54.840 0.086 0.000 0.745 95 L CB -0.546 41.611 42.059 0.165 0.000 0.894 95 L HN 0.305 nan 8.230 nan 0.000 0.432 96 L N -0.977 120.283 121.223 0.062 0.000 2.046 96 L HA -0.200 4.177 4.340 0.062 0.000 0.208 96 L C 2.718 179.602 176.870 0.023 0.000 1.077 96 L CA 1.016 55.877 54.840 0.036 0.000 0.747 96 L CB -0.691 41.373 42.059 0.008 0.000 0.896 96 L HN 0.366 nan 8.230 nan 0.000 0.432 97 Q N 0.008 119.815 119.800 0.011 0.000 2.119 97 Q HA -0.198 4.179 4.340 0.062 0.000 0.201 97 Q C 2.072 178.082 176.000 0.016 0.000 0.972 97 Q CA 1.344 57.152 55.803 0.007 0.000 0.847 97 Q CB -0.101 28.635 28.738 -0.003 0.000 0.903 97 Q HN 0.581 nan 8.270 nan 0.000 0.433 98 E N 0.364 120.578 120.200 0.024 0.000 2.110 98 E HA -0.108 4.279 4.350 0.062 0.000 0.193 98 E C 1.872 178.488 176.600 0.027 0.000 0.988 98 E CA 0.548 56.965 56.400 0.028 0.000 0.804 98 E CB -0.011 29.712 29.700 0.039 0.000 0.745 98 E HN 0.271 nan 8.360 nan 0.000 0.458 99 L N 1.287 122.530 121.223 0.033 0.000 2.622 99 L HA -0.052 4.325 4.340 0.062 0.000 0.233 99 L C 1.568 178.450 176.870 0.020 0.000 1.156 99 L CA 0.065 54.922 54.840 0.028 0.000 0.866 99 L CB -0.211 41.877 42.059 0.048 0.000 0.980 99 L HN 0.108 nan 8.230 nan 0.000 0.448 100 N N 0.342 119.053 118.700 0.019 0.000 2.494 100 N HA -0.056 4.721 4.740 0.062 0.000 0.182 100 N C 1.001 176.515 175.510 0.007 0.000 1.076 100 N CA 0.411 53.472 53.050 0.017 0.000 0.908 100 N CB 0.059 38.556 38.487 0.017 0.000 0.967 100 N HN 0.463 nan 8.380 nan 0.000 0.449 101 Q N 2.060 121.862 119.800 0.002 0.000 2.235 101 Q HA 0.350 4.727 4.340 0.062 0.000 0.250 101 Q C -2.519 173.467 176.000 -0.024 0.000 0.909 101 Q CA -1.981 53.819 55.803 -0.005 0.000 0.910 101 Q CB -0.091 28.648 28.738 0.001 0.000 1.223 101 Q HN 0.089 nan 8.270 nan 0.000 0.432 102 P HA 0.115 nan 4.420 nan 0.000 0.267 102 P C -0.703 176.545 177.300 -0.088 0.000 1.209 102 P CA -0.335 62.731 63.100 -0.056 0.000 0.763 102 P CB 0.597 32.274 31.700 -0.038 0.000 0.816 103 R N 2.222 122.613 120.500 -0.181 0.000 2.827 103 R HA 0.072 4.449 4.340 0.062 0.000 0.269 103 R C 0.145 176.346 176.300 -0.165 0.000 1.048 103 R CA 0.118 56.039 56.100 -0.298 0.000 1.173 103 R CB -0.348 29.465 30.300 -0.812 0.000 1.070 103 R HN 0.509 nan 8.270 nan 0.000 0.498 104 D N -0.550 119.827 120.400 -0.038 0.000 2.473 104 D HA 0.345 5.022 4.640 0.062 0.000 0.226 104 D C 0.764 177.194 176.300 0.217 0.000 1.089 104 D CA 0.646 54.696 54.000 0.083 0.000 0.883 104 D CB 0.134 41.002 40.800 0.113 0.000 1.029 104 D HN 0.638 nan 8.370 nan 0.000 0.517 105 G N 2.768 111.664 108.800 0.161 0.000 2.218 105 G HA2 -0.181 3.816 3.960 0.062 0.000 0.216 105 G HA3 -0.181 3.816 3.960 0.062 0.000 0.216 105 G C 0.170 175.255 174.900 0.308 0.000 0.994 105 G CA 0.278 45.516 45.100 0.230 0.000 0.637 105 G HN 0.683 nan 8.290 nan 0.000 0.505 106 F N -1.794 118.128 119.950 -0.048 0.000 3.262 106 F HA 0.857 5.421 4.527 0.061 0.000 0.327 106 F C -0.675 175.051 175.800 -0.123 0.000 1.206 106 F CA -1.000 56.918 58.000 -0.137 0.000 0.930 106 F CB 1.192 40.049 39.000 -0.238 0.000 1.513 106 F HN 0.186 nan 8.300 nan 0.000 0.519 107 Q N 1.533 121.159 119.800 -0.290 0.000 2.323 107 Q HA 0.657 5.034 4.340 0.062 0.000 0.271 107 Q C -2.332 173.546 176.000 -0.204 0.000 1.048 107 Q CA -1.013 54.624 55.803 -0.277 0.000 0.792 107 Q CB 2.569 31.286 28.738 -0.035 0.000 1.280 107 Q HN 0.788 nan 8.270 nan 0.000 0.441 108 L N 2.460 123.603 121.223 -0.134 0.000 2.541 108 L HA 0.562 4.939 4.340 0.062 0.000 0.266 108 L C -1.824 175.122 176.870 0.126 0.000 0.966 108 L CA 0.145 55.041 54.840 0.093 0.000 0.871 108 L CB 2.279 44.445 42.059 0.177 0.000 1.232 108 L HN 0.556 nan 8.230 nan 0.000 0.408 109 S N 4.966 120.812 115.700 0.244 0.000 2.513 109 S HA 0.896 5.403 4.470 0.062 0.000 0.299 109 S C -1.373 173.370 174.600 0.238 0.000 1.087 109 S CA -0.499 57.854 58.200 0.254 0.000 1.012 109 S CB 1.942 65.345 63.200 0.338 0.000 1.044 109 S HN 0.600 nan 8.310 nan 0.000 0.485 110 L N 2.273 123.555 121.223 0.100 0.000 2.470 110 L HA 0.868 5.245 4.340 0.062 0.000 0.268 110 L C -0.297 176.370 176.870 -0.339 0.000 0.964 110 L CA 0.294 55.064 54.840 -0.116 0.000 0.839 110 L CB 1.447 43.497 42.059 -0.014 0.000 1.276 110 L HN 0.815 nan 8.230 nan 0.000 0.403 111 G N 2.754 110.962 108.800 -0.987 0.000 2.684 111 G HA2 0.579 4.576 3.960 0.062 0.000 0.290 111 G HA3 0.579 4.576 3.960 0.062 0.000 0.290 111 G C -1.885 172.739 174.900 -0.459 0.000 1.425 111 G CA -0.712 43.966 45.100 -0.704 0.000 0.822 111 G HN 0.520 nan 8.290 nan 0.000 0.482 112 N N -0.734 117.957 118.700 -0.015 0.000 2.284 112 N HA 0.773 5.550 4.740 0.062 0.000 0.289 112 N C -0.907 174.700 175.510 0.162 0.000 1.179 112 N CA -0.295 52.810 53.050 0.093 0.000 0.774 112 N CB 2.486 40.992 38.487 0.032 0.000 1.548 112 N HN 0.984 nan 8.380 nan 0.000 0.473 113 A N 1.007 123.913 122.820 0.144 0.000 2.574 113 A HA 0.676 5.033 4.320 0.062 0.000 0.297 113 A C -1.620 175.897 177.584 -0.110 0.000 1.062 113 A CA -0.562 51.430 52.037 -0.074 0.000 0.686 113 A CB 1.206 20.139 19.000 -0.112 0.000 1.285 113 A HN 0.512 nan 8.150 nan 0.000 0.403 114 L N 1.375 122.399 121.223 -0.332 0.000 2.333 114 L HA 0.578 4.955 4.340 0.062 0.000 0.280 114 L C -1.507 175.177 176.870 -0.310 0.000 1.004 114 L CA -0.286 54.458 54.840 -0.160 0.000 0.820 114 L CB 1.518 43.500 42.059 -0.130 0.000 1.247 114 L HN 0.689 nan 8.230 nan 0.000 0.416 115 F N 1.335 121.365 119.950 0.134 0.000 2.361 115 F HA 0.449 5.013 4.527 0.062 0.000 0.364 115 F C 0.341 176.297 175.800 0.259 0.000 1.117 115 F CA -0.411 57.692 58.000 0.172 0.000 1.071 115 F CB 1.863 40.979 39.000 0.193 0.000 1.188 115 F HN 0.274 nan 8.300 nan 0.000 0.464 116 T N 1.918 116.640 114.554 0.279 0.000 2.863 116 T HA 0.219 4.606 4.350 0.062 0.000 0.285 116 T C -0.947 173.899 174.700 0.244 0.000 1.009 116 T CA -0.815 61.450 62.100 0.275 0.000 0.989 116 T CB 1.811 70.750 68.868 0.118 0.000 1.004 116 T HN 0.397 nan 8.240 nan 0.000 0.455 117 D N 0.857 121.453 120.400 0.327 0.000 2.339 117 D HA 0.436 5.112 4.640 0.062 0.000 0.245 117 D C 1.509 177.898 176.300 0.148 0.000 1.115 117 D CA -0.182 53.967 54.000 0.248 0.000 0.917 117 D CB 0.805 41.812 40.800 0.346 0.000 1.192 117 D HN 0.426 nan 8.370 nan 0.000 0.428 118 L N 3.149 124.437 121.223 0.109 0.000 2.275 118 L HA 0.000 4.377 4.340 0.062 0.000 0.215 118 L C 2.265 179.196 176.870 0.102 0.000 1.119 118 L CA 1.770 56.662 54.840 0.087 0.000 0.790 118 L CB -1.373 40.724 42.059 0.063 0.000 0.919 118 L HN 0.543 nan 8.230 nan 0.000 0.443 119 V N -0.446 119.545 119.914 0.128 0.000 2.548 119 V HA -0.020 4.137 4.120 0.062 0.000 0.249 119 V C 1.456 177.664 176.094 0.191 0.000 1.055 119 V CA 0.876 63.266 62.300 0.150 0.000 1.065 119 V CB 0.182 32.108 31.823 0.171 0.000 0.681 119 V HN 0.438 nan 8.190 nan 0.000 0.462 120 V N 2.301 122.334 119.914 0.199 0.000 2.637 120 V HA 0.173 4.330 4.120 0.062 0.000 0.296 120 V C 0.096 176.287 176.094 0.162 0.000 1.046 120 V CA 0.121 62.560 62.300 0.232 0.000 1.066 120 V CB 1.041 32.948 31.823 0.141 0.000 0.968 120 V HN 0.444 nan 8.190 nan 0.000 0.483 121 D N 5.000 125.501 120.400 0.169 0.000 2.464 121 D HA 0.331 5.008 4.640 0.062 0.000 0.243 121 D C -0.440 175.914 176.300 0.089 0.000 1.104 121 D CA -0.358 53.705 54.000 0.105 0.000 0.883 121 D CB 0.989 41.840 40.800 0.085 0.000 1.050 121 D HN 0.383 nan 8.370 nan 0.000 0.524 122 L N 2.345 123.612 121.223 0.073 0.000 2.417 122 L HA 0.180 4.557 4.340 0.062 0.000 0.268 122 L C 1.146 178.060 176.870 0.073 0.000 1.158 122 L CA -0.712 54.171 54.840 0.071 0.000 0.819 122 L CB 0.961 43.087 42.059 0.111 0.000 1.112 122 L HN 0.197 nan 8.230 nan 0.000 0.458 123 Q N 1.555 121.401 119.800 0.076 0.000 2.330 123 Q HA -0.035 4.341 4.340 0.062 0.000 0.279 123 Q C 0.358 176.412 176.000 0.091 0.000 1.024 123 Q CA -0.026 55.820 55.803 0.072 0.000 0.900 123 Q CB 0.931 29.707 28.738 0.063 0.000 1.221 123 Q HN 0.501 nan 8.270 nan 0.000 0.396 124 D N 1.283 121.713 120.400 0.050 0.000 2.116 124 D HA -0.172 4.505 4.640 0.062 0.000 0.193 124 D C 1.786 178.103 176.300 0.029 0.000 0.998 124 D CA 2.318 56.335 54.000 0.029 0.000 0.836 124 D CB -0.189 40.619 40.800 0.013 0.000 0.951 124 D HN 0.743 nan 8.370 nan 0.000 0.449 125 T N -1.238 113.343 114.554 0.046 0.000 2.788 125 T HA -0.205 4.182 4.350 0.062 0.000 0.268 125 T C 1.952 176.691 174.700 0.065 0.000 1.044 125 T CA 0.827 62.952 62.100 0.043 0.000 1.139 125 T CB -0.702 68.195 68.868 0.048 0.000 0.867 125 T HN 0.117 nan 8.240 nan 0.000 0.454 126 F N 2.245 122.169 119.950 -0.043 0.000 2.113 126 F HA 0.086 4.649 4.527 0.061 0.000 0.297 126 F C 2.258 178.022 175.800 -0.059 0.000 1.103 126 F CA 0.487 58.454 58.000 -0.056 0.000 1.248 126 F CB -0.607 38.351 39.000 -0.069 0.000 0.999 126 F HN -0.001 nan 8.300 nan 0.000 0.475 127 V N -0.547 119.271 119.914 -0.160 0.000 2.343 127 V HA -0.283 3.874 4.120 0.062 0.000 0.247 127 V C 2.686 178.639 176.094 -0.236 0.000 1.051 127 V CA 2.014 64.155 62.300 -0.265 0.000 1.036 127 V CB -1.112 30.649 31.823 -0.103 0.000 0.654 127 V HN 0.509 nan 8.190 nan 0.000 0.451 128 S N -0.237 115.378 115.700 -0.141 0.000 2.368 128 S HA -0.161 4.346 4.470 0.062 0.000 0.225 128 S C 2.137 176.662 174.600 -0.125 0.000 1.030 128 S CA 1.569 59.703 58.200 -0.109 0.000 0.999 128 S CB -0.300 62.863 63.200 -0.062 0.000 0.844 128 S HN 0.611 nan 8.310 nan 0.000 0.459 129 A N 1.788 124.523 122.820 -0.142 0.000 1.898 129 A HA 0.005 4.362 4.320 0.062 0.000 0.216 129 A C 2.277 179.783 177.584 -0.131 0.000 1.181 129 A CA 1.536 53.499 52.037 -0.124 0.000 0.620 129 A CB -0.570 18.366 19.000 -0.107 0.000 0.819 129 A HN 0.540 nan 8.150 nan 0.000 0.442 130 M N -0.262 119.167 119.600 -0.285 0.000 2.117 130 M HA -0.123 4.394 4.480 0.062 0.000 0.262 130 M C 1.961 178.188 176.300 -0.121 0.000 1.065 130 M CA 1.640 56.790 55.300 -0.250 0.000 1.114 130 M CB -0.999 31.266 32.600 -0.558 0.000 1.361 130 M HN 0.420 nan 8.290 nan 0.000 0.408 131 K N -0.907 119.399 120.400 -0.157 0.000 2.062 131 K HA -0.061 4.296 4.320 0.062 0.000 0.205 131 K C 2.035 178.587 176.600 -0.080 0.000 1.051 131 K CA 1.576 57.794 56.287 -0.115 0.000 0.941 131 K CB -0.144 32.281 32.500 -0.124 0.000 0.719 131 K HN 0.287 nan 8.250 nan 0.000 0.440 132 T N 1.575 116.080 114.554 -0.081 0.000 2.809 132 T HA 0.005 4.392 4.350 0.062 0.000 0.260 132 T C 1.879 176.523 174.700 -0.094 0.000 1.039 132 T CA 0.883 62.939 62.100 -0.074 0.000 1.141 132 T CB -0.038 68.790 68.868 -0.067 0.000 0.869 132 T HN 0.054 nan 8.240 nan 0.000 0.437 133 L N -1.064 120.091 121.223 -0.113 0.000 2.162 133 L HA 0.114 4.491 4.340 0.062 0.000 0.205 133 L C 1.478 178.064 176.870 -0.475 0.000 1.086 133 L CA 1.144 55.828 54.840 -0.260 0.000 0.778 133 L CB -0.151 41.756 42.059 -0.253 0.000 0.928 133 L HN 0.278 nan 8.230 nan 0.000 0.446 134 Y N -0.969 119.293 120.300 -0.063 0.000 2.584 134 Y HA 0.333 4.921 4.550 0.062 0.000 0.254 134 Y C 0.733 176.592 175.900 -0.068 0.000 1.177 134 Y CA -0.630 57.433 58.100 -0.062 0.000 1.216 134 Y CB 0.256 38.662 38.460 -0.091 0.000 1.172 134 Y HN -0.087 nan 8.280 nan 0.000 0.529 135 L N -0.172 121.053 121.223 0.004 0.000 3.781 135 L HA -0.305 4.072 4.340 0.062 0.000 0.426 135 L C 0.547 177.413 176.870 -0.007 0.000 1.197 135 L CA 0.319 55.153 54.840 -0.009 0.000 0.907 135 L CB -1.899 40.161 42.059 0.003 0.000 1.812 135 L HN 0.299 nan 8.230 nan 0.000 0.956 136 A N -0.226 122.574 122.820 -0.033 0.000 2.440 136 A HA 0.418 4.775 4.320 0.062 0.000 0.251 136 A C 0.475 177.948 177.584 -0.185 0.000 1.089 136 A CA -0.175 51.811 52.037 -0.085 0.000 0.779 136 A CB 0.223 19.146 19.000 -0.129 0.000 1.022 136 A HN 0.299 nan 8.150 nan 0.000 0.492 137 D N 1.267 121.516 120.400 -0.251 0.000 2.264 137 D HA 0.477 5.154 4.640 0.062 0.000 0.249 137 D C 0.168 175.928 176.300 -0.900 0.000 1.070 137 D CA 0.486 54.151 54.000 -0.558 0.000 0.912 137 D CB 1.333 41.822 40.800 -0.517 0.000 1.193 137 D HN 0.583 nan 8.370 nan 0.000 0.427 138 T N -0.812 113.106 114.554 -1.060 0.000 2.815 138 T HA 0.665 5.052 4.350 0.062 0.000 0.289 138 T C -0.752 173.372 174.700 -0.961 0.000 1.000 138 T CA -0.828 60.770 62.100 -0.837 0.000 0.958 138 T CB 0.077 68.693 68.868 -0.420 0.000 0.944 138 T HN 0.068 nan 8.240 nan 0.000 0.442 139 F N 2.443 122.166 119.950 -0.378 0.000 2.540 139 F HA 0.596 5.160 4.527 0.060 0.000 0.317 139 F C -2.690 173.026 175.800 -0.139 0.000 1.104 139 F CA -2.935 54.893 58.000 -0.287 0.000 0.913 139 F CB 1.961 40.702 39.000 -0.431 0.000 1.170 139 F HN 0.325 nan 8.300 nan 0.000 0.450 140 P HA 0.327 nan 4.420 nan 0.000 0.275 140 P C -0.782 176.555 177.300 0.061 0.000 1.227 140 P CA -0.087 63.057 63.100 0.073 0.000 0.781 140 P CB 0.979 32.709 31.700 0.050 0.000 0.906 141 T N 1.980 116.526 114.554 -0.014 0.000 2.952 141 T HA 0.290 4.677 4.350 0.062 0.000 0.305 141 T C -0.612 173.921 174.700 -0.279 0.000 1.064 141 T CA -0.495 61.475 62.100 -0.217 0.000 1.008 141 T CB 0.703 69.266 68.868 -0.508 0.000 1.078 141 T HN 0.186 nan 8.240 nan 0.000 0.459 142 N N 2.163 120.714 118.700 -0.248 0.000 2.645 142 N HA 0.244 5.021 4.740 0.062 0.000 0.233 142 N C 0.111 175.528 175.510 -0.154 0.000 1.058 142 N CA -0.817 52.158 53.050 -0.126 0.000 0.942 142 N CB -0.289 38.163 38.487 -0.058 0.000 1.210 142 N HN 0.435 nan 8.380 nan 0.000 0.512 143 F N 0.878 120.841 119.950 0.023 0.000 2.699 143 F HA -0.015 4.548 4.527 0.061 0.000 0.298 143 F C 2.199 178.003 175.800 0.007 0.000 1.154 143 F CA 0.259 58.264 58.000 0.009 0.000 1.457 143 F CB 0.120 39.119 39.000 -0.001 0.000 1.106 143 F HN 0.345 nan 8.300 nan 0.000 0.585 144 R N -1.064 119.527 120.500 0.153 0.000 2.148 144 R HA -0.091 4.286 4.340 0.062 0.000 0.227 144 R C 0.610 176.951 176.300 0.069 0.000 1.103 144 R CA 1.034 57.194 56.100 0.101 0.000 0.983 144 R CB -0.944 29.401 30.300 0.075 0.000 0.874 144 R HN 0.190 nan 8.270 nan 0.000 0.451 145 D N 0.101 120.527 120.400 0.044 0.000 2.564 145 D HA 0.220 4.897 4.640 0.062 0.000 0.226 145 D C 0.511 176.824 176.300 0.021 0.000 1.149 145 D CA -0.045 53.966 54.000 0.018 0.000 0.994 145 D CB 0.299 41.093 40.800 -0.011 0.000 1.029 145 D HN -0.004 nan 8.370 nan 0.000 0.517 146 S N 1.336 117.067 115.700 0.051 0.000 2.372 146 S HA -0.259 4.248 4.470 0.062 0.000 0.227 146 S C 2.011 176.627 174.600 0.027 0.000 1.044 146 S CA 1.461 59.699 58.200 0.064 0.000 1.050 146 S CB -0.116 63.119 63.200 0.058 0.000 0.901 146 S HN 0.657 nan 8.310 nan 0.000 0.447 147 A N 1.338 124.164 122.820 0.009 0.000 1.902 147 A HA 0.060 4.417 4.320 0.062 0.000 0.217 147 A C 2.365 179.935 177.584 -0.024 0.000 1.181 147 A CA 1.787 53.821 52.037 -0.006 0.000 0.623 147 A CB -1.399 17.597 19.000 -0.006 0.000 0.818 147 A HN 0.538 nan 8.150 nan 0.000 0.443 148 G N -0.774 108.006 108.800 -0.033 0.000 2.408 148 G HA2 0.072 4.069 3.960 0.062 0.000 0.217 148 G HA3 0.072 4.069 3.960 0.062 0.000 0.217 148 G C 1.696 176.540 174.900 -0.094 0.000 1.150 148 G CA 1.310 46.377 45.100 -0.056 0.000 0.776 148 G HN 0.768 nan 8.290 nan 0.000 0.542 149 A N 0.677 123.432 122.820 -0.108 0.000 1.898 149 A HA 0.083 4.440 4.320 0.062 0.000 0.216 149 A C 2.442 179.942 177.584 -0.140 0.000 1.181 149 A CA 1.625 53.547 52.037 -0.192 0.000 0.620 149 A CB -0.342 18.547 19.000 -0.186 0.000 0.819 149 A HN 0.360 nan 8.150 nan 0.000 0.442 150 M N -0.849 118.715 119.600 -0.060 0.000 2.117 150 M HA -0.156 4.361 4.480 0.062 0.000 0.262 150 M C 2.311 178.564 176.300 -0.078 0.000 1.065 150 M CA 2.003 57.272 55.300 -0.052 0.000 1.114 150 M CB -0.328 32.262 32.600 -0.017 0.000 1.361 150 M HN 0.506 nan 8.290 nan 0.000 0.408 151 K N 0.498 120.855 120.400 -0.072 0.000 2.026 151 K HA -0.245 4.112 4.320 0.062 0.000 0.208 151 K C 2.060 178.607 176.600 -0.088 0.000 1.048 151 K CA 1.665 57.912 56.287 -0.067 0.000 0.929 151 K CB -0.158 32.310 32.500 -0.054 0.000 0.713 151 K HN 0.340 nan 8.250 nan 0.000 0.439 152 Q N 0.655 120.382 119.800 -0.121 0.000 2.030 152 Q HA -0.187 4.190 4.340 0.062 0.000 0.204 152 Q C 2.046 177.926 176.000 -0.201 0.000 0.986 152 Q CA 2.027 57.747 55.803 -0.139 0.000 0.843 152 Q CB -0.122 28.523 28.738 -0.156 0.000 0.904 152 Q HN 0.433 nan 8.270 nan 0.000 0.420 153 I N 0.991 121.341 120.570 -0.366 0.000 2.286 153 I HA -0.232 3.975 4.170 0.062 0.000 0.245 153 I C 1.945 177.977 176.117 -0.142 0.000 1.104 153 I CA 0.723 61.712 61.300 -0.517 0.000 1.397 153 I CB -0.400 37.213 38.000 -0.645 0.000 1.072 153 I HN 0.247 nan 8.210 nan 0.000 0.417 154 N N 0.918 119.561 118.700 -0.095 0.000 2.166 154 N HA -0.170 4.607 4.740 0.062 0.000 0.186 154 N C 1.416 176.913 175.510 -0.021 0.000 1.019 154 N CA 1.290 54.320 53.050 -0.034 0.000 0.856 154 N CB -0.397 38.069 38.487 -0.034 0.000 0.993 154 N HN 0.307 nan 8.380 nan 0.000 0.426 155 D N -0.349 120.035 120.400 -0.028 0.000 2.144 155 D HA -0.141 4.536 4.640 0.062 0.000 0.200 155 D C 1.790 178.085 176.300 -0.009 0.000 0.978 155 D CA 0.588 54.572 54.000 -0.027 0.000 0.833 155 D CB -0.322 40.459 40.800 -0.032 0.000 0.961 155 D HN 0.329 nan 8.370 nan 0.000 0.470 156 Y N 1.470 121.721 120.300 -0.082 0.000 2.145 156 Y HA -0.210 4.376 4.550 0.060 0.000 0.286 156 Y C 2.175 178.041 175.900 -0.057 0.000 1.145 156 Y CA 1.201 59.276 58.100 -0.041 0.000 1.148 156 Y CB -0.394 38.132 38.460 0.109 0.000 0.981 156 Y HN -0.213 nan 8.280 nan 0.000 0.507 157 V N 0.649 120.564 119.914 0.002 0.000 2.343 157 V HA -0.324 3.833 4.120 0.062 0.000 0.247 157 V C 2.686 178.681 176.094 -0.165 0.000 1.051 157 V CA 1.807 64.057 62.300 -0.084 0.000 1.036 157 V CB -1.585 30.286 31.823 0.079 0.000 0.654 157 V HN 0.587 nan 8.190 nan 0.000 0.451 158 A N -0.247 122.504 122.820 -0.115 0.000 1.902 158 A HA -0.260 4.097 4.320 0.062 0.000 0.217 158 A C 2.356 179.826 177.584 -0.190 0.000 1.181 158 A CA 2.158 54.126 52.037 -0.114 0.000 0.623 158 A CB -0.465 18.489 19.000 -0.076 0.000 0.818 158 A HN 0.532 nan 8.150 nan 0.000 0.443 159 K N -0.819 119.437 120.400 -0.240 0.000 2.026 159 K HA -0.183 4.174 4.320 0.062 0.000 0.208 159 K C 1.999 178.357 176.600 -0.404 0.000 1.048 159 K CA 1.493 57.610 56.287 -0.283 0.000 0.929 159 K CB -0.163 32.182 32.500 -0.258 0.000 0.713 159 K HN 0.382 nan 8.250 nan 0.000 0.439 160 Q N -0.122 119.322 119.800 -0.593 0.000 2.291 160 Q HA -0.079 4.298 4.340 0.062 0.000 0.205 160 Q C 1.438 177.134 176.000 -0.507 0.000 0.970 160 Q CA 1.647 56.981 55.803 -0.782 0.000 0.876 160 Q CB 0.039 27.826 28.738 -1.585 0.000 0.935 160 Q HN 0.517 nan 8.270 nan 0.000 0.455 161 T N -3.014 111.343 114.554 -0.328 0.000 3.214 161 T HA 0.260 4.647 4.350 0.062 0.000 0.264 161 T C 0.102 174.635 174.700 -0.277 0.000 1.012 161 T CA -0.498 61.531 62.100 -0.118 0.000 0.901 161 T CB 0.024 68.948 68.868 0.093 0.000 1.070 161 T HN 0.150 nan 8.240 nan 0.000 0.561 162 K N 1.144 121.261 120.400 -0.471 0.000 3.071 162 K HA -0.216 4.141 4.320 0.062 0.000 0.262 162 K C 1.184 177.676 176.600 -0.179 0.000 0.977 162 K CA 0.460 56.498 56.287 -0.414 0.000 0.721 162 K CB -2.026 30.046 32.500 -0.713 0.000 1.293 162 K HN 0.951 nan 8.250 nan 0.000 0.475 163 G N -0.313 108.412 108.800 -0.125 0.000 2.184 163 G HA2 -0.351 3.646 3.960 0.062 0.000 0.264 163 G HA3 -0.351 3.646 3.960 0.062 0.000 0.264 163 G C 0.893 175.792 174.900 -0.000 0.000 0.975 163 G CA 0.670 45.736 45.100 -0.057 0.000 0.642 163 G HN 0.284 nan 8.290 nan 0.000 0.536 164 K N -0.325 120.104 120.400 0.047 0.000 2.186 164 K HA 0.229 4.586 4.320 0.062 0.000 0.202 164 K C 1.181 177.827 176.600 0.076 0.000 1.052 164 K CA 0.634 56.980 56.287 0.099 0.000 0.965 164 K CB 0.256 32.880 32.500 0.208 0.000 0.746 164 K HN 0.449 nan 8.250 nan 0.000 0.457 165 I N 2.563 123.171 120.570 0.063 0.000 2.337 165 I HA 0.166 4.373 4.170 0.062 0.000 0.285 165 I C -0.358 175.769 176.117 0.017 0.000 1.041 165 I CA -0.807 60.522 61.300 0.049 0.000 1.199 165 I CB 0.968 39.008 38.000 0.066 0.000 1.370 165 I HN -0.343 nan 8.210 nan 0.000 0.470 166 V N 5.494 125.414 119.914 0.011 0.000 2.547 166 V HA 0.371 4.528 4.120 0.062 0.000 0.299 166 V C 0.012 176.105 176.094 -0.002 0.000 1.040 166 V CA -0.579 61.719 62.300 -0.002 0.000 0.913 166 V CB 1.595 33.414 31.823 -0.006 0.000 0.992 166 V HN 0.724 nan 8.190 nan 0.000 0.449 167 D N 1.781 122.177 120.400 -0.007 0.000 2.689 167 D HA -0.191 4.486 4.640 0.062 0.000 0.237 167 D C 0.783 177.083 176.300 -0.000 0.000 1.148 167 D CA 0.761 54.757 54.000 -0.007 0.000 0.656 167 D CB -0.655 40.140 40.800 -0.009 0.000 1.050 167 D HN 0.506 nan 8.370 nan 0.000 0.426 168 L N -0.547 120.681 121.223 0.008 0.000 2.013 168 L HA -0.088 4.289 4.340 0.062 0.000 0.212 168 L C 0.786 177.666 176.870 0.017 0.000 1.073 168 L CA 1.801 56.653 54.840 0.019 0.000 0.753 168 L CB 0.006 42.091 42.059 0.043 0.000 0.890 168 L HN 0.320 nan 8.230 nan 0.000 0.432 169 L N 0.807 122.037 121.223 0.012 0.000 2.289 169 L HA 0.360 4.737 4.340 0.062 0.000 0.285 169 L C -0.165 176.708 176.870 0.004 0.000 1.049 169 L CA -0.281 54.566 54.840 0.012 0.000 0.804 169 L CB 0.986 43.053 42.059 0.014 0.000 1.195 169 L HN 0.022 nan 8.230 nan 0.000 0.428 170 K N 2.255 122.657 120.400 0.004 0.000 2.427 170 K HA 0.246 4.603 4.320 0.062 0.000 0.252 170 K C -0.400 176.201 176.600 0.002 0.000 0.931 170 K CA -1.018 55.269 56.287 -0.000 0.000 0.793 170 K CB 1.737 34.234 32.500 -0.005 0.000 1.211 170 K HN 0.491 nan 8.250 nan 0.000 0.426 171 N N 1.974 120.676 118.700 0.003 0.000 2.705 171 N HA -0.215 4.562 4.740 0.062 0.000 0.255 171 N C -0.882 174.633 175.510 0.009 0.000 1.008 171 N CA 0.069 53.121 53.050 0.005 0.000 0.742 171 N CB -0.794 37.693 38.487 0.000 0.000 0.906 171 N HN 0.524 nan 8.380 nan 0.000 0.541 172 L N 0.622 121.856 121.223 0.018 0.000 2.615 172 L HA 0.134 4.511 4.340 0.062 0.000 0.284 172 L C 1.814 178.696 176.870 0.020 0.000 1.237 172 L CA 1.716 56.572 54.840 0.027 0.000 0.905 172 L CB -0.506 41.591 42.059 0.063 0.000 1.149 172 L HN 0.461 nan 8.230 nan 0.000 0.499 173 D N 3.213 123.612 120.400 -0.001 0.000 2.303 173 D HA -0.224 4.453 4.640 0.062 0.000 0.190 173 D C 1.485 177.787 176.300 0.003 0.000 1.011 173 D CA 3.589 57.582 54.000 -0.011 0.000 0.860 173 D CB -0.744 40.032 40.800 -0.041 0.000 0.961 173 D HN 1.897 nan 8.370 nan 0.000 0.453 174 S N -3.603 112.103 115.700 0.010 0.000 1.732 174 S HA 0.041 4.548 4.470 0.062 0.000 0.248 174 S C 1.408 176.017 174.600 0.016 0.000 1.076 174 S CA 1.704 59.927 58.200 0.039 0.000 1.222 174 S CB -2.493 60.729 63.200 0.037 0.000 1.485 174 S HN 1.888 nan 8.310 nan 0.000 0.552 175 N N 0.609 119.292 118.700 -0.029 0.000 2.270 175 N HA 0.739 5.516 4.740 0.062 0.000 0.198 175 N C 0.689 176.103 175.510 -0.160 0.000 1.117 175 N CA 1.344 54.365 53.050 -0.048 0.000 0.845 175 N CB 0.061 38.533 38.487 -0.024 0.000 0.980 175 N HN 1.972 nan 8.380 nan 0.000 0.486 176 A N 0.285 122.960 122.820 -0.242 0.000 2.425 176 A HA 0.507 4.864 4.320 0.062 0.000 0.249 176 A C 1.560 178.682 177.584 -0.770 0.000 1.084 176 A CA 0.508 52.224 52.037 -0.535 0.000 0.781 176 A CB 0.438 19.031 19.000 -0.679 0.000 1.019 176 A HN 1.109 nan 8.150 nan 0.000 0.490 177 V N 0.392 119.825 119.914 -0.801 0.000 3.473 177 V HA 0.416 4.572 4.120 0.062 0.000 0.253 177 V C 0.153 175.993 176.094 -0.423 0.000 1.340 177 V CA 0.316 62.247 62.300 -0.616 0.000 1.103 177 V CB -0.444 30.821 31.823 -0.931 0.000 0.881 177 V HN 0.586 nan 8.190 nan 0.000 0.451 178 V N 1.301 120.955 119.914 -0.434 0.000 2.932 178 V HA 0.578 4.735 4.120 0.062 0.000 0.307 178 V C -1.148 175.032 176.094 0.142 0.000 1.147 178 V CA -0.395 61.881 62.300 -0.040 0.000 0.951 178 V CB 2.367 34.088 31.823 -0.170 0.000 1.031 178 V HN 0.289 nan 8.190 nan 0.000 0.426 179 I N 4.289 125.079 120.570 0.367 0.000 2.478 179 I HA 0.490 4.697 4.170 0.062 0.000 0.287 179 I C -0.531 175.868 176.117 0.470 0.000 1.042 179 I CA -0.354 61.184 61.300 0.398 0.000 1.067 179 I CB 1.970 40.192 38.000 0.370 0.000 1.233 179 I HN 0.618 nan 8.210 nan 0.000 0.431 180 M N 7.437 127.300 119.600 0.439 0.000 2.180 180 M HA 0.576 5.093 4.480 0.062 0.000 0.350 180 M C -1.655 174.840 176.300 0.325 0.000 1.125 180 M CA -0.396 55.127 55.300 0.372 0.000 1.031 180 M CB 1.323 34.164 32.600 0.401 0.000 1.623 180 M HN 0.325 nan 8.290 nan 0.000 0.451 181 V N 5.468 125.591 119.914 0.349 0.000 2.555 181 V HA 0.525 4.682 4.120 0.062 0.000 0.302 181 V C -0.443 175.839 176.094 0.314 0.000 1.038 181 V CA -0.874 61.650 62.300 0.373 0.000 0.887 181 V CB 1.911 34.071 31.823 0.562 0.000 0.991 181 V HN 0.910 nan 8.190 nan 0.000 0.434 182 N N 3.055 121.912 118.700 0.262 0.000 2.238 182 N HA 0.527 5.304 4.740 0.062 0.000 0.302 182 N C -1.782 173.866 175.510 0.231 0.000 1.072 182 N CA -0.269 52.871 53.050 0.150 0.000 0.792 182 N CB 2.816 41.338 38.487 0.059 0.000 1.425 182 N HN 0.697 nan 8.380 nan 0.000 0.478 183 Y N 1.424 121.835 120.300 0.185 0.000 2.553 183 Y HA 0.756 5.342 4.550 0.060 0.000 0.347 183 Y C -1.348 174.650 175.900 0.164 0.000 1.019 183 Y CA -1.179 57.020 58.100 0.165 0.000 1.032 183 Y CB 1.280 39.819 38.460 0.133 0.000 1.284 183 Y HN 0.408 nan 8.280 nan 0.000 0.466 184 I N 3.417 124.201 120.570 0.356 0.000 2.656 184 I HA 0.605 4.812 4.170 0.062 0.000 0.292 184 I C -2.329 174.037 176.117 0.414 0.000 1.144 184 I CA -0.997 60.483 61.300 0.301 0.000 1.038 184 I CB 1.955 40.066 38.000 0.185 0.000 1.244 184 I HN 0.762 nan 8.210 nan 0.000 0.420 185 F N 8.470 128.576 119.950 0.259 0.000 2.539 185 F HA 0.618 5.181 4.527 0.061 0.000 0.318 185 F C -2.100 173.848 175.800 0.247 0.000 1.135 185 F CA -0.777 57.353 58.000 0.216 0.000 0.915 185 F CB 1.642 40.730 39.000 0.147 0.000 1.176 185 F HN 0.347 nan 8.300 nan 0.000 0.440 186 F N 7.037 126.513 119.950 -0.790 0.000 2.547 186 F HA 0.606 5.171 4.527 0.063 0.000 0.316 186 F C -1.565 173.762 175.800 -0.790 0.000 1.121 186 F CA -0.505 57.163 58.000 -0.554 0.000 0.911 186 F CB 1.331 40.182 39.000 -0.249 0.000 1.179 186 F HN 0.537 nan 8.300 nan 0.000 0.443 187 K N 5.295 125.003 120.400 -1.154 0.000 2.581 187 K HA 0.833 5.190 4.320 0.062 0.000 0.249 187 K C -2.154 173.939 176.600 -0.844 0.000 0.966 187 K CA -0.605 55.174 56.287 -0.848 0.000 0.811 187 K CB 1.721 34.006 32.500 -0.360 0.000 1.223 187 K HN 0.864 nan 8.250 nan 0.000 0.438 188 A N 3.673 125.991 122.820 -0.838 0.000 2.594 188 A HA 0.528 4.885 4.320 0.062 0.000 0.295 188 A C -1.555 175.836 177.584 -0.322 0.000 1.071 188 A CA -0.954 50.747 52.037 -0.559 0.000 0.685 188 A CB 1.385 19.863 19.000 -0.870 0.000 1.285 188 A HN 0.676 nan 8.150 nan 0.000 0.405 189 K N 0.622 120.954 120.400 -0.113 0.000 2.098 189 K HA 0.345 4.702 4.320 0.062 0.000 0.261 189 K C -0.970 175.689 176.600 0.099 0.000 0.987 189 K CA -0.187 56.077 56.287 -0.039 0.000 0.916 189 K CB 1.039 33.559 32.500 0.034 0.000 1.039 189 K HN 0.678 nan 8.250 nan 0.000 0.455 190 W N 1.379 122.787 121.300 0.180 0.000 2.137 190 W HA -0.021 4.674 4.660 0.059 0.000 0.344 190 W C 1.702 178.227 176.519 0.012 0.000 1.286 190 W CA 0.025 57.419 57.345 0.081 0.000 1.240 190 W CB 0.350 29.810 29.460 -0.000 0.000 1.141 190 W HN 0.767 nan 8.180 nan 0.000 0.579 191 E N 0.214 120.555 120.200 0.235 0.000 2.077 191 E HA -0.144 4.243 4.350 0.062 0.000 0.193 191 E C -0.008 176.615 176.600 0.038 0.000 0.989 191 E CA 1.043 57.498 56.400 0.091 0.000 0.800 191 E CB 0.145 29.855 29.700 0.018 0.000 0.746 191 E HN 0.271 nan 8.360 nan 0.000 0.452 192 T N 0.727 115.276 114.554 -0.008 0.000 2.847 192 T HA 0.287 4.673 4.350 0.062 0.000 0.291 192 T C -0.806 173.813 174.700 -0.135 0.000 0.998 192 T CA -0.632 61.404 62.100 -0.108 0.000 0.967 192 T CB 1.782 70.505 68.868 -0.241 0.000 0.954 192 T HN -0.057 nan 8.240 nan 0.000 0.441 193 S N 2.283 117.962 115.700 -0.034 0.000 2.600 193 S HA 0.500 5.007 4.470 0.062 0.000 0.265 193 S C -0.073 174.424 174.600 -0.172 0.000 1.325 193 S CA -0.512 57.703 58.200 0.026 0.000 1.002 193 S CB 0.212 63.474 63.200 0.104 0.000 0.921 193 S HN 0.475 nan 8.310 nan 0.000 0.554 194 F N 2.045 121.940 119.950 -0.092 0.000 2.375 194 F HA 0.263 4.828 4.527 0.063 0.000 0.333 194 F C 1.114 176.810 175.800 -0.173 0.000 1.104 194 F CA -0.556 57.348 58.000 -0.161 0.000 1.149 194 F CB 0.606 39.497 39.000 -0.183 0.000 1.190 194 F HN 0.421 nan 8.300 nan 0.000 0.533 195 N N 2.308 121.031 118.700 0.038 0.000 2.458 195 N HA -0.012 4.765 4.740 0.062 0.000 0.270 195 N C 1.117 176.632 175.510 0.009 0.000 1.102 195 N CA 0.036 53.088 53.050 0.003 0.000 0.967 195 N CB 0.378 38.876 38.487 0.018 0.000 1.078 195 N HN 0.605 nan 8.380 nan 0.000 0.471 196 H N 3.354 122.472 119.070 0.080 0.000 2.426 196 H HA -0.149 4.444 4.556 0.061 0.000 0.298 196 H C 1.449 176.804 175.328 0.045 0.000 1.107 196 H CA 2.047 58.131 56.048 0.061 0.000 1.298 196 H CB 0.179 29.971 29.762 0.050 0.000 1.377 196 H HN 0.718 nan 8.280 nan 0.000 0.519 197 K N 1.016 121.506 120.400 0.150 0.000 2.504 197 K HA 0.050 4.407 4.320 0.062 0.000 0.195 197 K C 2.184 178.828 176.600 0.073 0.000 1.036 197 K CA 0.943 57.288 56.287 0.095 0.000 0.984 197 K CB -0.552 31.991 32.500 0.072 0.000 0.788 197 K HN 0.434 nan 8.250 nan 0.000 0.488 198 G N 0.084 108.924 108.800 0.067 0.000 3.189 198 G HA2 0.180 4.177 3.960 0.062 0.000 0.225 198 G HA3 0.180 4.177 3.960 0.062 0.000 0.225 198 G C 0.230 175.162 174.900 0.054 0.000 1.159 198 G CA 0.303 45.434 45.100 0.051 0.000 0.763 198 G HN 0.393 nan 8.290 nan 0.000 0.549 199 T N 1.828 116.419 114.554 0.060 0.000 2.744 199 T HA 0.552 4.939 4.350 0.062 0.000 0.291 199 T C -0.513 174.224 174.700 0.063 0.000 0.957 199 T CA -0.210 61.919 62.100 0.049 0.000 1.002 199 T CB 1.738 70.635 68.868 0.049 0.000 0.919 199 T HN 0.040 nan 8.240 nan 0.000 0.468 200 Q N 1.733 121.574 119.800 0.068 0.000 2.421 200 Q HA 0.323 4.700 4.340 0.062 0.000 0.280 200 Q C -0.653 175.376 176.000 0.048 0.000 1.085 200 Q CA -0.937 54.902 55.803 0.060 0.000 0.807 200 Q CB 1.971 30.752 28.738 0.071 0.000 1.405 200 Q HN 0.537 nan 8.270 nan 0.000 0.419 201 E N 1.877 122.096 120.200 0.032 0.000 2.376 201 E HA 0.145 4.532 4.350 0.062 0.000 0.266 201 E C -0.492 176.118 176.600 0.017 0.000 1.009 201 E CA 0.294 56.707 56.400 0.021 0.000 0.902 201 E CB 0.843 30.550 29.700 0.012 0.000 0.972 201 E HN 0.357 nan 8.360 nan 0.000 0.439 202 Q N 1.265 121.074 119.800 0.014 0.000 2.501 202 Q HA 0.259 4.635 4.340 0.062 0.000 0.288 202 Q C -1.231 174.755 176.000 -0.023 0.000 1.051 202 Q CA -0.920 54.884 55.803 0.001 0.000 0.788 202 Q CB 1.870 30.615 28.738 0.013 0.000 1.469 202 Q HN 0.313 nan 8.270 nan 0.000 0.416 203 D N 1.037 121.389 120.400 -0.079 0.000 2.304 203 D HA 0.279 4.955 4.640 0.062 0.000 0.250 203 D C -1.343 174.773 176.300 -0.307 0.000 1.107 203 D CA 0.304 54.162 54.000 -0.237 0.000 0.885 203 D CB 0.494 41.062 40.800 -0.387 0.000 1.192 203 D HN 0.222 nan 8.370 nan 0.000 0.436 204 F N 2.654 122.336 119.950 -0.446 0.000 2.449 204 F HA 0.311 4.873 4.527 0.058 0.000 0.342 204 F C -1.093 174.455 175.800 -0.419 0.000 1.127 204 F CA -0.934 56.877 58.000 -0.315 0.000 0.975 204 F CB 0.714 39.629 39.000 -0.142 0.000 1.146 204 F HN 0.198 nan 8.300 nan 0.000 0.444 205 Y N 6.316 126.362 120.300 -0.424 0.000 2.595 205 Y HA 0.248 4.834 4.550 0.060 0.000 0.347 205 Y C 1.041 176.814 175.900 -0.211 0.000 1.025 205 Y CA -0.556 57.405 58.100 -0.232 0.000 1.295 205 Y CB 0.441 38.773 38.460 -0.213 0.000 1.147 205 Y HN 0.456 nan 8.280 nan 0.000 0.515 206 V N 1.282 121.276 119.914 0.132 0.000 2.392 206 V HA -0.186 3.971 4.120 0.062 0.000 0.249 206 V C 1.151 177.312 176.094 0.112 0.000 1.059 206 V CA 2.153 64.573 62.300 0.200 0.000 1.051 206 V CB -0.650 31.288 31.823 0.192 0.000 0.658 206 V HN 0.877 nan 8.190 nan 0.000 0.455 207 T N -4.503 110.113 114.554 0.102 0.000 2.754 207 T HA 0.298 4.685 4.350 0.062 0.000 0.296 207 T C 0.841 175.600 174.700 0.098 0.000 1.205 207 T CA 0.161 62.306 62.100 0.075 0.000 1.009 207 T CB 1.474 70.379 68.868 0.062 0.000 1.368 207 T HN 0.146 nan 8.240 nan 0.000 0.509 208 S N -0.642 115.089 115.700 0.052 0.000 2.447 208 S HA -0.028 4.479 4.470 0.062 0.000 0.233 208 S C 1.332 175.981 174.600 0.082 0.000 1.006 208 S CA 1.075 59.298 58.200 0.038 0.000 0.957 208 S CB -0.477 62.714 63.200 -0.016 0.000 0.773 208 S HN 0.669 nan 8.310 nan 0.000 0.507 209 E N 0.047 120.290 120.200 0.073 0.000 2.473 209 E HA 0.212 4.599 4.350 0.062 0.000 0.204 209 E C -0.046 176.596 176.600 0.069 0.000 0.994 209 E CA 0.266 56.705 56.400 0.066 0.000 0.945 209 E CB 0.842 30.567 29.700 0.041 0.000 0.990 209 E HN 0.658 nan 8.360 nan 0.000 0.493 210 T N 1.697 116.298 114.554 0.079 0.000 2.788 210 T HA 0.507 4.894 4.350 0.062 0.000 0.296 210 T C -0.454 174.285 174.700 0.063 0.000 1.009 210 T CA -0.264 61.875 62.100 0.065 0.000 0.949 210 T CB 1.313 70.220 68.868 0.065 0.000 0.946 210 T HN -0.021 nan 8.240 nan 0.000 0.453 211 V N 3.786 123.712 119.914 0.020 0.000 2.555 211 V HA 0.739 4.896 4.120 0.062 0.000 0.302 211 V C -0.280 175.790 176.094 -0.040 0.000 1.038 211 V CA -0.870 61.389 62.300 -0.068 0.000 0.887 211 V CB 1.982 33.722 31.823 -0.139 0.000 0.991 211 V HN 0.610 nan 8.190 nan 0.000 0.434 212 V N 4.371 124.269 119.914 -0.027 0.000 2.789 212 V HA 0.708 4.865 4.120 0.062 0.000 0.311 212 V C -0.389 175.693 176.094 -0.019 0.000 1.073 212 V CA -0.892 61.405 62.300 -0.006 0.000 0.921 212 V CB 2.200 34.032 31.823 0.016 0.000 1.009 212 V HN 0.934 nan 8.190 nan 0.000 0.426 213 R N 3.894 124.378 120.500 -0.027 0.000 2.340 213 R HA 0.660 5.037 4.340 0.062 0.000 0.300 213 R C -0.814 175.476 176.300 -0.018 0.000 1.069 213 R CA 0.378 56.464 56.100 -0.024 0.000 0.984 213 R CB 1.091 31.379 30.300 -0.020 0.000 1.003 213 R HN 0.914 nan 8.270 nan 0.000 0.459 214 V N 1.854 121.766 119.914 -0.004 0.000 3.049 214 V HA 0.756 4.913 4.120 0.062 0.000 0.309 214 V C -2.765 173.335 176.094 0.010 0.000 1.148 214 V CA -2.914 59.381 62.300 -0.009 0.000 0.990 214 V CB 2.483 34.286 31.823 -0.032 0.000 1.039 214 V HN 0.676 nan 8.190 nan 0.000 0.430 215 P HA 0.479 nan 4.420 nan 0.000 0.282 215 P C -0.847 176.460 177.300 0.012 0.000 1.274 215 P CA -0.090 63.018 63.100 0.014 0.000 0.770 215 P CB 0.745 32.451 31.700 0.010 0.000 0.867 216 M N 5.399 125.017 119.600 0.030 0.000 2.088 216 M HA 0.357 4.874 4.480 0.062 0.000 0.346 216 M C -0.625 175.677 176.300 0.003 0.000 1.111 216 M CA -0.294 55.031 55.300 0.041 0.000 1.017 216 M CB 0.304 32.972 32.600 0.114 0.000 1.568 216 M HN 0.236 nan 8.290 nan 0.000 0.445 217 M N 2.722 122.230 119.600 -0.153 0.000 2.227 217 M HA 0.567 5.084 4.480 0.062 0.000 0.316 217 M C -0.058 176.090 176.300 -0.253 0.000 1.144 217 M CA -0.366 54.755 55.300 -0.298 0.000 1.121 217 M CB 1.305 33.427 32.600 -0.797 0.000 1.440 217 M HN 0.798 nan 8.290 nan 0.000 0.473 218 S N 1.192 116.814 115.700 -0.130 0.000 2.537 218 S HA 0.784 5.291 4.470 0.062 0.000 0.271 218 S C -1.136 173.474 174.600 0.016 0.000 1.148 218 S CA -1.120 56.936 58.200 -0.240 0.000 0.868 218 S CB 2.578 65.358 63.200 -0.700 0.000 1.115 218 S HN 0.878 nan 8.310 nan 0.000 0.461 219 R N 0.861 121.322 120.500 -0.065 0.000 2.560 219 R HA 0.318 4.695 4.340 0.062 0.000 0.267 219 R C -1.810 174.450 176.300 -0.066 0.000 1.150 219 R CA -0.224 55.822 56.100 -0.089 0.000 0.997 219 R CB 1.716 31.871 30.300 -0.242 0.000 1.250 219 R HN 0.894 nan 8.270 nan 0.000 0.433 220 E N 3.221 123.373 120.200 -0.081 0.000 2.200 220 E HA 0.223 4.610 4.350 0.062 0.000 0.283 220 E C -1.252 175.293 176.600 -0.092 0.000 1.015 220 E CA -0.269 56.109 56.400 -0.036 0.000 0.819 220 E CB 1.099 30.773 29.700 -0.044 0.000 1.081 220 E HN 0.509 nan 8.360 nan 0.000 0.397 221 D N 2.207 122.550 120.400 -0.095 0.000 2.738 221 D HA 0.024 4.701 4.640 0.062 0.000 0.308 221 D C -1.690 174.376 176.300 -0.389 0.000 1.311 221 D CA -0.516 53.271 54.000 -0.356 0.000 0.799 221 D CB 1.168 41.557 40.800 -0.685 0.000 1.332 221 D HN 0.432 nan 8.370 nan 0.000 0.441 222 Q N 0.861 120.392 119.800 -0.448 0.000 2.256 222 Q HA 0.481 4.858 4.340 0.062 0.000 0.254 222 Q C -1.332 174.396 176.000 -0.453 0.000 0.916 222 Q CA -0.299 55.335 55.803 -0.281 0.000 0.932 222 Q CB 0.690 29.324 28.738 -0.174 0.000 1.207 222 Q HN 0.407 nan 8.270 nan 0.000 0.426 223 Y N 0.559 120.800 120.300 -0.098 0.000 2.553 223 Y HA 0.282 4.869 4.550 0.063 0.000 0.347 223 Y C -0.540 175.340 175.900 -0.034 0.000 1.019 223 Y CA -0.934 57.090 58.100 -0.127 0.000 1.032 223 Y CB 1.670 40.049 38.460 -0.136 0.000 1.284 223 Y HN 0.611 nan 8.280 nan 0.000 0.466 224 H N 1.528 120.510 119.070 -0.146 0.000 2.848 224 H HA 0.153 4.745 4.556 0.061 0.000 0.317 224 H C -1.382 173.683 175.328 -0.437 0.000 1.046 224 H CA -0.004 55.778 56.048 -0.442 0.000 1.470 224 H CB 0.671 29.843 29.762 -0.983 0.000 1.483 224 H HN 0.603 nan 8.280 nan 0.000 0.548 225 Y N 3.543 123.789 120.300 -0.089 0.000 2.553 225 Y HA 0.432 5.019 4.550 0.062 0.000 0.347 225 Y C -1.979 174.090 175.900 0.281 0.000 1.019 225 Y CA -1.236 56.920 58.100 0.092 0.000 1.032 225 Y CB 1.424 39.913 38.460 0.049 0.000 1.284 225 Y HN 0.529 nan 8.280 nan 0.000 0.466 226 L N 5.768 126.718 121.223 -0.456 0.000 2.513 226 L HA 0.549 4.926 4.340 0.062 0.000 0.261 226 L C -2.420 174.034 176.870 -0.694 0.000 0.945 226 L CA -0.698 53.914 54.840 -0.380 0.000 0.848 226 L CB 1.984 43.977 42.059 -0.110 0.000 1.334 226 L HN 0.685 nan 8.230 nan 0.000 0.407 227 L N 4.381 125.357 121.223 -0.412 0.000 2.264 227 L HA 0.506 4.883 4.340 0.062 0.000 0.287 227 L C -0.776 176.023 176.870 -0.117 0.000 1.039 227 L CA 0.123 54.812 54.840 -0.251 0.000 0.829 227 L CB 0.746 42.776 42.059 -0.049 0.000 1.211 227 L HN 0.643 nan 8.230 nan 0.000 0.427 228 D N 4.208 124.544 120.400 -0.107 0.000 2.411 228 D HA 0.172 4.849 4.640 0.062 0.000 0.225 228 D C 0.877 177.186 176.300 0.015 0.000 1.156 228 D CA -0.062 53.941 54.000 0.005 0.000 0.874 228 D CB 0.780 41.646 40.800 0.110 0.000 1.034 228 D HN 0.593 nan 8.370 nan 0.000 0.502 229 R N 2.770 123.280 120.500 0.016 0.000 2.236 229 R HA -0.054 4.323 4.340 0.062 0.000 0.208 229 R C 1.519 177.830 176.300 0.018 0.000 1.036 229 R CA 0.357 56.465 56.100 0.014 0.000 1.001 229 R CB 0.108 30.416 30.300 0.012 0.000 0.896 229 R HN 0.340 nan 8.270 nan 0.000 0.464 230 N N 0.967 119.682 118.700 0.025 0.000 2.109 230 N HA -0.074 4.703 4.740 0.062 0.000 0.188 230 N C 1.400 176.924 175.510 0.023 0.000 1.034 230 N CA 1.253 54.313 53.050 0.016 0.000 0.846 230 N CB 0.058 38.549 38.487 0.007 0.000 1.010 230 N HN 0.099 nan 8.380 nan 0.000 0.425 231 L N -1.149 120.104 121.223 0.050 0.000 2.477 231 L HA 0.217 4.593 4.340 0.062 0.000 0.220 231 L C 0.466 177.366 176.870 0.050 0.000 1.106 231 L CA 0.069 54.945 54.840 0.059 0.000 0.851 231 L CB -0.065 42.066 42.059 0.120 0.000 0.994 231 L HN 0.130 nan 8.230 nan 0.000 0.462 232 S N 0.059 115.781 115.700 0.038 0.000 3.926 232 S HA -0.140 4.367 4.470 0.062 0.000 0.478 232 S C -0.325 174.279 174.600 0.007 0.000 0.830 232 S CA 0.146 58.356 58.200 0.017 0.000 1.318 232 S CB -1.457 61.751 63.200 0.014 0.000 0.848 232 S HN 0.601 nan 8.310 nan 0.000 0.628 233 C N 2.073 121.362 119.300 -0.018 0.000 3.285 233 C HA 0.824 5.321 4.460 0.062 0.000 0.325 233 C C -0.538 174.366 174.990 -0.143 0.000 1.304 233 C CA -1.223 57.757 59.018 -0.063 0.000 1.319 233 C CB 1.626 29.327 27.740 -0.065 0.000 1.640 233 C HN 0.764 nan 8.230 nan 0.000 0.477 234 R N 1.029 121.437 120.500 -0.154 0.000 2.460 234 R HA 0.785 5.162 4.340 0.062 0.000 0.303 234 R C -1.247 174.878 176.300 -0.290 0.000 0.968 234 R CA -0.511 55.454 56.100 -0.226 0.000 0.889 234 R CB 2.042 32.320 30.300 -0.036 0.000 1.123 234 R HN 0.671 nan 8.270 nan 0.000 0.455 235 V N 3.688 123.359 119.914 -0.406 0.000 2.487 235 V HA 0.403 4.560 4.120 0.062 0.000 0.298 235 V C -0.424 175.688 176.094 0.031 0.000 1.028 235 V CA -0.770 61.338 62.300 -0.320 0.000 0.860 235 V CB 1.996 33.409 31.823 -0.683 0.000 0.991 235 V HN 0.441 nan 8.190 nan 0.000 0.427 236 V N 3.254 123.241 119.914 0.122 0.000 2.588 236 V HA 0.774 4.931 4.120 0.062 0.000 0.304 236 V C 0.539 176.695 176.094 0.104 0.000 1.042 236 V CA -0.438 61.929 62.300 0.113 0.000 0.877 236 V CB 2.031 33.889 31.823 0.058 0.000 0.996 236 V HN 0.952 nan 8.190 nan 0.000 0.425 237 G N 2.789 111.481 108.800 -0.179 0.000 2.343 237 G HA2 0.602 4.599 3.960 0.062 0.000 0.319 237 G HA3 0.602 4.599 3.960 0.062 0.000 0.319 237 G C -1.049 173.798 174.900 -0.088 0.000 1.126 237 G CA -0.428 44.593 45.100 -0.131 0.000 0.889 237 G HN 0.581 nan 8.290 nan 0.000 0.457 238 V N 5.028 124.934 119.914 -0.014 0.000 2.380 238 V HA 0.368 4.525 4.120 0.062 0.000 0.286 238 V C -2.046 173.996 176.094 -0.087 0.000 1.015 238 V CA -1.586 60.686 62.300 -0.047 0.000 0.834 238 V CB 1.983 33.758 31.823 -0.080 0.000 1.009 238 V HN 0.701 nan 8.190 nan 0.000 0.428 239 P HA 0.252 nan 4.420 nan 0.000 0.275 239 P C -1.320 175.971 177.300 -0.014 0.000 1.228 239 P CA -0.048 63.000 63.100 -0.087 0.000 0.786 239 P CB 0.959 32.592 31.700 -0.112 0.000 0.927 240 Y N -0.351 120.033 120.300 0.140 0.000 2.488 240 Y HA 0.259 4.845 4.550 0.060 0.000 0.325 240 Y C 1.480 177.364 175.900 -0.026 0.000 1.204 240 Y CA -0.498 57.638 58.100 0.058 0.000 1.229 240 Y CB 0.791 39.197 38.460 -0.091 0.000 1.274 240 Y HN 0.326 nan 8.280 nan 0.000 0.493 241 Q N 1.093 120.988 119.800 0.159 0.000 2.289 241 Q HA 0.390 4.767 4.340 0.062 0.000 0.273 241 Q C 0.348 176.391 176.000 0.071 0.000 1.029 241 Q CA 0.920 56.787 55.803 0.107 0.000 0.896 241 Q CB 0.408 29.216 28.738 0.117 0.000 1.182 241 Q HN 0.946 nan 8.270 nan 0.000 0.385 242 G N 2.326 111.187 108.800 0.103 0.000 2.466 242 G HA2 -0.269 3.728 3.960 0.062 0.000 0.316 242 G HA3 -0.269 3.728 3.960 0.062 0.000 0.316 242 G C 0.007 174.942 174.900 0.058 0.000 1.270 242 G CA -0.098 45.097 45.100 0.158 0.000 0.982 242 G HN 0.766 nan 8.290 nan 0.000 0.506 243 N N 0.188 118.952 118.700 0.108 0.000 2.446 243 N HA 0.301 5.078 4.740 0.062 0.000 0.179 243 N C 1.367 176.903 175.510 0.042 0.000 1.054 243 N CA 0.803 53.911 53.050 0.098 0.000 0.905 243 N CB -0.145 38.442 38.487 0.168 0.000 0.973 243 N HN 1.031 nan 8.380 nan 0.000 0.448 244 A N 0.185 122.935 122.820 -0.117 0.000 2.366 244 A HA 0.445 4.802 4.320 0.062 0.000 0.249 244 A C -0.193 177.519 177.584 0.214 0.000 1.084 244 A CA 0.278 52.318 52.037 0.005 0.000 0.794 244 A CB 0.698 19.616 19.000 -0.136 0.000 1.034 244 A HN 0.210 nan 8.150 nan 0.000 0.491 245 T N -0.021 114.691 114.554 0.263 0.000 2.894 245 T HA 0.651 5.038 4.350 0.062 0.000 0.309 245 T C -0.448 174.371 174.700 0.198 0.000 1.208 245 T CA 0.236 62.451 62.100 0.191 0.000 1.016 245 T CB 1.789 70.730 68.868 0.121 0.000 1.192 245 T HN 1.299 nan 8.240 nan 0.000 0.491 246 A N 2.062 124.910 122.820 0.045 0.000 2.325 246 A HA 0.896 5.252 4.320 0.062 0.000 0.333 246 A C -0.989 176.508 177.584 -0.144 0.000 1.155 246 A CA -0.676 51.351 52.037 -0.016 0.000 0.814 246 A CB 0.505 19.530 19.000 0.042 0.000 1.206 246 A HN 0.768 nan 8.150 nan 0.000 0.482 247 L N 1.629 122.696 121.223 -0.261 0.000 2.356 247 L HA 0.543 4.920 4.340 0.062 0.000 0.277 247 L C -1.474 175.185 176.870 -0.351 0.000 0.996 247 L CA -0.135 54.631 54.840 -0.123 0.000 0.822 247 L CB 1.635 43.738 42.059 0.073 0.000 1.256 247 L HN 0.694 nan 8.230 nan 0.000 0.413 248 F N 3.715 123.722 119.950 0.096 0.000 2.467 248 F HA 0.531 5.093 4.527 0.058 0.000 0.336 248 F C -0.199 175.580 175.800 -0.035 0.000 1.123 248 F CA -0.667 57.373 58.000 0.066 0.000 0.964 248 F CB 1.876 40.922 39.000 0.077 0.000 1.136 248 F HN 0.170 nan 8.300 nan 0.000 0.447 249 I N 4.565 125.194 120.570 0.098 0.000 2.389 249 I HA 0.314 4.521 4.170 0.062 0.000 0.288 249 I C -0.997 175.124 176.117 0.006 0.000 0.999 249 I CA -0.526 60.728 61.300 -0.077 0.000 1.129 249 I CB 1.621 39.500 38.000 -0.202 0.000 1.288 249 I HN 0.361 nan 8.210 nan 0.000 0.444 250 L N 9.896 131.106 121.223 -0.022 0.000 2.301 250 L HA 0.667 5.044 4.340 0.062 0.000 0.278 250 L C -2.499 174.362 176.870 -0.015 0.000 1.022 250 L CA -1.760 53.084 54.840 0.007 0.000 0.854 250 L CB 0.861 42.930 42.059 0.016 0.000 1.226 250 L HN 0.301 nan 8.230 nan 0.000 0.429 251 P HA 0.226 nan 4.420 nan 0.000 0.272 251 P C -0.684 176.614 177.300 -0.003 0.000 1.223 251 P CA -0.287 62.816 63.100 0.005 0.000 0.784 251 P CB 0.690 32.408 31.700 0.030 0.000 0.923 252 S N 0.434 116.131 115.700 -0.004 0.000 2.596 252 S HA 0.095 4.602 4.470 0.062 0.000 0.260 252 S C 0.271 174.863 174.600 -0.015 0.000 1.336 252 S CA -0.546 57.648 58.200 -0.011 0.000 0.993 252 S CB -0.070 63.126 63.200 -0.007 0.000 0.923 252 S HN 0.406 nan 8.310 nan 0.000 0.567 253 E N 0.490 120.673 120.200 -0.028 0.000 2.558 253 E HA 0.328 4.715 4.350 0.062 0.000 0.255 253 E C 1.424 178.013 176.600 -0.018 0.000 0.968 253 E CA 1.448 57.827 56.400 -0.035 0.000 0.939 253 E CB -0.596 29.073 29.700 -0.051 0.000 0.921 253 E HN 1.198 nan 8.360 nan 0.000 0.477 254 G N 4.642 113.435 108.800 -0.011 0.000 2.155 254 G HA2 -0.301 3.696 3.960 0.062 0.000 0.257 254 G HA3 -0.301 3.696 3.960 0.062 0.000 0.257 254 G C 0.587 175.494 174.900 0.012 0.000 0.983 254 G CA 0.576 45.677 45.100 0.001 0.000 0.676 254 G HN 0.481 nan 8.290 nan 0.000 0.528 255 K N -0.783 119.626 120.400 0.015 0.000 2.414 255 K HA 0.366 4.723 4.320 0.062 0.000 0.204 255 K C 1.903 178.528 176.600 0.042 0.000 1.026 255 K CA 0.209 56.511 56.287 0.025 0.000 1.108 255 K CB 0.218 32.729 32.500 0.019 0.000 0.855 255 K HN 0.430 nan 8.250 nan 0.000 0.517 256 M N 1.352 120.982 119.600 0.050 0.000 2.108 256 M HA -0.193 4.324 4.480 0.062 0.000 0.261 256 M C 2.112 178.465 176.300 0.090 0.000 1.066 256 M CA 1.950 57.295 55.300 0.076 0.000 1.107 256 M CB -0.201 32.452 32.600 0.089 0.000 1.356 256 M HN 0.060 nan 8.290 nan 0.000 0.406 257 Q N 0.060 119.906 119.800 0.076 0.000 2.084 257 Q HA -0.239 4.138 4.340 0.062 0.000 0.202 257 Q C 2.152 178.193 176.000 0.068 0.000 0.978 257 Q CA 2.453 58.303 55.803 0.078 0.000 0.844 257 Q CB -0.507 28.266 28.738 0.057 0.000 0.898 257 Q HN 0.786 nan 8.270 nan 0.000 0.426 258 Q N -1.011 118.820 119.800 0.051 0.000 2.084 258 Q HA -0.132 4.245 4.340 0.062 0.000 0.202 258 Q C 1.882 177.910 176.000 0.045 0.000 0.978 258 Q CA 1.792 57.618 55.803 0.040 0.000 0.844 258 Q CB 0.020 28.776 28.738 0.031 0.000 0.898 258 Q HN 0.349 nan 8.270 nan 0.000 0.426 259 V N 1.144 121.096 119.914 0.062 0.000 2.307 259 V HA -0.244 3.913 4.120 0.062 0.000 0.245 259 V C 1.990 178.122 176.094 0.064 0.000 1.045 259 V CA 2.171 64.519 62.300 0.079 0.000 1.024 259 V CB -0.541 31.342 31.823 0.100 0.000 0.651 259 V HN 0.421 nan 8.190 nan 0.000 0.449 260 E N 0.366 120.622 120.200 0.093 0.000 2.085 260 E HA -0.225 4.162 4.350 0.062 0.000 0.194 260 E C 2.032 178.690 176.600 0.096 0.000 0.994 260 E CA 1.410 57.889 56.400 0.132 0.000 0.801 260 E CB -0.253 29.605 29.700 0.263 0.000 0.743 260 E HN 0.575 nan 8.360 nan 0.000 0.453 261 N N 0.179 118.920 118.700 0.068 0.000 2.309 261 N HA -0.089 4.688 4.740 0.062 0.000 0.182 261 N C 1.694 177.196 175.510 -0.014 0.000 1.018 261 N CA 1.200 54.273 53.050 0.038 0.000 0.876 261 N CB -0.273 38.231 38.487 0.029 0.000 0.972 261 N HN 0.208 nan 8.380 nan 0.000 0.434 262 G N 0.113 108.888 108.800 -0.042 0.000 2.939 262 G HA2 0.144 4.141 3.960 0.062 0.000 0.210 262 G HA3 0.144 4.141 3.960 0.062 0.000 0.210 262 G C 0.482 175.233 174.900 -0.249 0.000 1.160 262 G CA -0.309 44.723 45.100 -0.113 0.000 0.770 262 G HN 0.135 nan 8.290 nan 0.000 0.543 263 L N 2.189 123.247 121.223 -0.274 0.000 2.490 263 L HA 0.370 4.747 4.340 0.062 0.000 0.274 263 L C 0.567 176.957 176.870 -0.800 0.000 1.201 263 L CA 0.067 54.538 54.840 -0.615 0.000 0.869 263 L CB 0.718 42.486 42.059 -0.484 0.000 1.123 263 L HN 0.294 nan 8.230 nan 0.000 0.484 264 S N 0.528 115.480 115.700 -1.246 0.000 2.615 264 S HA 0.241 4.748 4.470 0.062 0.000 0.268 264 S C 0.218 174.395 174.600 -0.706 0.000 1.146 264 S CA -0.960 56.766 58.200 -0.790 0.000 0.818 264 S CB 1.423 64.410 63.200 -0.354 0.000 1.111 264 S HN 0.525 nan 8.310 nan 0.000 0.465 265 E N 1.184 121.333 120.200 -0.085 0.000 2.110 265 E HA -0.144 4.243 4.350 0.062 0.000 0.193 265 E C 1.680 178.195 176.600 -0.142 0.000 0.988 265 E CA 1.337 57.767 56.400 0.051 0.000 0.804 265 E CB -0.267 29.504 29.700 0.118 0.000 0.745 265 E HN 0.710 nan 8.360 nan 0.000 0.458 266 K N 0.520 120.808 120.400 -0.188 0.000 2.057 266 K HA -0.118 4.239 4.320 0.062 0.000 0.207 266 K C 2.123 178.515 176.600 -0.348 0.000 1.049 266 K CA 1.689 57.848 56.287 -0.212 0.000 0.931 266 K CB -0.045 32.349 32.500 -0.177 0.000 0.714 266 K HN -0.023 nan 8.250 nan 0.000 0.440 267 T N 1.952 116.193 114.554 -0.522 0.000 2.720 267 T HA -0.166 4.221 4.350 0.062 0.000 0.268 267 T C 1.675 175.745 174.700 -1.050 0.000 1.037 267 T CA 1.365 62.959 62.100 -0.844 0.000 1.144 267 T CB -0.215 68.035 68.868 -1.029 0.000 0.864 267 T HN 0.183 nan 8.240 nan 0.000 0.444 268 L N 1.289 122.056 121.223 -0.759 0.000 2.046 268 L HA -0.005 4.372 4.340 0.062 0.000 0.208 268 L C 2.449 179.188 176.870 -0.219 0.000 1.077 268 L CA 1.691 56.286 54.840 -0.408 0.000 0.747 268 L CB -0.474 41.516 42.059 -0.115 0.000 0.896 268 L HN 0.070 nan 8.230 nan 0.000 0.432 269 R N -0.347 120.034 120.500 -0.198 0.000 2.091 269 R HA -0.209 4.168 4.340 0.062 0.000 0.238 269 R C 2.364 178.582 176.300 -0.137 0.000 1.136 269 R CA 1.720 57.749 56.100 -0.118 0.000 0.959 269 R CB -0.420 29.822 30.300 -0.097 0.000 0.856 269 R HN 0.422 nan 8.270 nan 0.000 0.437 270 K N 0.185 120.451 120.400 -0.224 0.000 2.026 270 K HA -0.182 4.175 4.320 0.062 0.000 0.208 270 K C 1.867 178.400 176.600 -0.111 0.000 1.048 270 K CA 1.393 57.570 56.287 -0.183 0.000 0.929 270 K CB -0.072 32.275 32.500 -0.254 0.000 0.713 270 K HN 0.142 nan 8.250 nan 0.000 0.439 271 W N 1.370 122.497 121.300 -0.289 0.000 2.333 271 W HA -0.153 4.541 4.660 0.056 0.000 0.316 271 W C 2.039 178.108 176.519 -0.751 0.000 1.215 271 W CA 0.749 57.791 57.345 -0.504 0.000 1.278 271 W CB -1.088 28.084 29.460 -0.481 0.000 1.154 271 W HN 0.116 nan 8.180 nan 0.000 0.486 272 L N 0.604 121.691 121.223 -0.227 0.000 2.079 272 L HA -0.231 4.146 4.340 0.062 0.000 0.210 272 L C 2.504 179.356 176.870 -0.029 0.000 1.081 272 L CA 2.063 56.820 54.840 -0.140 0.000 0.752 272 L CB -0.831 41.248 42.059 0.035 0.000 0.896 272 L HN 0.049 nan 8.230 nan 0.000 0.433 273 K N -0.448 119.926 120.400 -0.044 0.000 2.314 273 K HA -0.010 4.347 4.320 0.062 0.000 0.198 273 K C 1.747 178.351 176.600 0.006 0.000 1.045 273 K CA 0.728 57.016 56.287 0.001 0.000 0.988 273 K CB 0.052 32.546 32.500 -0.010 0.000 0.783 273 K HN 0.274 nan 8.250 nan 0.000 0.484 274 M N 0.665 120.250 119.600 -0.025 0.000 2.502 274 M HA 0.220 4.737 4.480 0.062 0.000 0.243 274 M C -0.197 176.155 176.300 0.087 0.000 1.130 274 M CA -0.073 55.235 55.300 0.013 0.000 1.055 274 M CB 0.150 32.750 32.600 0.001 0.000 1.457 274 M HN -0.001 nan 8.290 nan 0.000 0.488 275 F N 2.491 122.447 119.950 0.010 0.000 2.635 275 F HA -0.092 4.471 4.527 0.061 0.000 0.379 275 F C 0.688 176.451 175.800 -0.062 0.000 1.094 275 F CA 0.307 58.296 58.000 -0.018 0.000 1.300 275 F CB 0.408 39.388 39.000 -0.033 0.000 1.035 275 F HN -0.027 nan 8.300 nan 0.000 0.581 276 K N 3.928 124.460 120.400 0.220 0.000 2.385 276 K HA 0.357 4.714 4.320 0.062 0.000 0.248 276 K C -0.894 175.762 176.600 0.093 0.000 0.955 276 K CA -1.113 55.235 56.287 0.100 0.000 0.816 276 K CB 2.110 34.684 32.500 0.123 0.000 1.250 276 K HN 0.466 nan 8.250 nan 0.000 0.434 277 K N 1.868 122.298 120.400 0.051 0.000 2.322 277 K HA 0.271 4.628 4.320 0.062 0.000 0.283 277 K C 0.083 176.726 176.600 0.071 0.000 1.042 277 K CA -0.107 56.227 56.287 0.079 0.000 0.958 277 K CB 1.005 33.536 32.500 0.053 0.000 0.984 277 K HN 0.434 nan 8.250 nan 0.000 0.473 278 R N 2.024 122.565 120.500 0.068 0.000 2.668 278 R HA 0.098 4.475 4.340 0.062 0.000 0.272 278 R C -1.534 174.762 176.300 -0.006 0.000 1.019 278 R CA -0.812 55.292 56.100 0.008 0.000 0.894 278 R CB 1.588 31.858 30.300 -0.051 0.000 1.228 278 R HN 0.476 nan 8.270 nan 0.000 0.460 279 Q N 3.175 122.954 119.800 -0.035 0.000 2.288 279 Q HA 0.435 4.812 4.340 0.062 0.000 0.258 279 Q C -1.380 174.605 176.000 -0.025 0.000 0.957 279 Q CA 0.122 55.910 55.803 -0.024 0.000 0.919 279 Q CB 0.882 29.598 28.738 -0.038 0.000 1.185 279 Q HN 0.483 nan 8.270 nan 0.000 0.408 280 L N 2.662 123.925 121.223 0.067 0.000 2.388 280 L HA 0.506 4.883 4.340 0.062 0.000 0.264 280 L C -0.479 176.428 176.870 0.062 0.000 0.998 280 L CA -0.828 54.023 54.840 0.019 0.000 0.817 280 L CB 2.283 44.307 42.059 -0.058 0.000 1.338 280 L HN 0.603 nan 8.230 nan 0.000 0.414 281 E N 2.664 122.872 120.200 0.013 0.000 2.042 281 E HA 0.286 4.673 4.350 0.062 0.000 0.260 281 E C -1.299 175.278 176.600 -0.038 0.000 0.975 281 E CA -0.764 55.638 56.400 0.003 0.000 0.799 281 E CB 1.047 30.800 29.700 0.089 0.000 1.131 281 E HN 0.345 nan 8.360 nan 0.000 0.423 282 L N 5.029 126.166 121.223 -0.143 0.000 2.305 282 L HA 0.300 4.677 4.340 0.062 0.000 0.281 282 L C -1.628 175.069 176.870 -0.288 0.000 1.085 282 L CA -0.126 54.594 54.840 -0.201 0.000 0.813 282 L CB 0.360 42.171 42.059 -0.413 0.000 1.157 282 L HN 0.395 nan 8.230 nan 0.000 0.436 283 Y N 5.921 126.184 120.300 -0.062 0.000 2.328 283 Y HA 0.615 5.202 4.550 0.060 0.000 0.333 283 Y C -0.661 175.166 175.900 -0.122 0.000 0.958 283 Y CA -0.559 57.503 58.100 -0.062 0.000 1.167 283 Y CB 1.776 40.215 38.460 -0.035 0.000 1.151 283 Y HN 0.530 nan 8.280 nan 0.000 0.470 284 L N 7.056 128.202 121.223 -0.129 0.000 2.410 284 L HA 0.730 5.107 4.340 0.062 0.000 0.270 284 L C -2.935 173.820 176.870 -0.192 0.000 0.983 284 L CA -2.395 52.309 54.840 -0.227 0.000 0.822 284 L CB 2.184 43.967 42.059 -0.461 0.000 1.285 284 L HN 0.246 nan 8.230 nan 0.000 0.409 285 P HA 0.159 nan 4.420 nan 0.000 0.272 285 P C -1.630 175.717 177.300 0.079 0.000 1.223 285 P CA -0.352 62.773 63.100 0.042 0.000 0.784 285 P CB 0.473 32.221 31.700 0.080 0.000 0.923 286 K N 3.696 124.099 120.400 0.005 0.000 2.258 286 K HA 0.472 4.829 4.320 0.062 0.000 0.284 286 K C -0.979 175.657 176.600 0.059 0.000 1.051 286 K CA -0.317 55.938 56.287 -0.053 0.000 0.923 286 K CB -0.059 32.409 32.500 -0.053 0.000 1.046 286 K HN 0.456 nan 8.250 nan 0.000 0.474 287 F N -0.506 119.415 119.950 -0.047 0.000 2.686 287 F HA 0.562 5.128 4.527 0.065 0.000 0.311 287 F C -1.552 174.219 175.800 -0.048 0.000 1.128 287 F CA -0.964 56.997 58.000 -0.065 0.000 0.946 287 F CB 1.579 40.519 39.000 -0.100 0.000 1.336 287 F HN 0.228 nan 8.300 nan 0.000 0.457 288 S N 2.080 117.891 115.700 0.184 0.000 2.677 288 S HA 0.781 5.288 4.470 0.062 0.000 0.283 288 S C -0.865 173.802 174.600 0.113 0.000 1.159 288 S CA -0.592 57.650 58.200 0.070 0.000 1.001 288 S CB 1.213 64.411 63.200 -0.003 0.000 1.032 288 S HN 0.884 nan 8.310 nan 0.000 0.487 289 I N 0.468 121.079 120.570 0.069 0.000 3.239 289 I HA 0.923 5.130 4.170 0.062 0.000 0.314 289 I C -0.928 175.168 176.117 -0.035 0.000 1.126 289 I CA -1.098 60.217 61.300 0.026 0.000 0.973 289 I CB 2.373 40.402 38.000 0.049 0.000 1.252 289 I HN 0.667 nan 8.210 nan 0.000 0.463 290 E N 1.054 121.291 120.200 0.062 0.000 2.445 290 E HA 0.745 5.132 4.350 0.062 0.000 0.279 290 E C -1.379 175.342 176.600 0.202 0.000 1.018 290 E CA -1.284 55.199 56.400 0.138 0.000 0.816 290 E CB 2.100 31.843 29.700 0.072 0.000 1.356 290 E HN 0.975 nan 8.360 nan 0.000 0.462 291 G N 0.070 109.008 108.800 0.230 0.000 2.662 291 G HA2 0.537 4.534 3.960 0.062 0.000 0.302 291 G HA3 0.537 4.534 3.960 0.062 0.000 0.302 291 G C -1.305 173.405 174.900 -0.316 0.000 1.389 291 G CA -0.722 44.387 45.100 0.015 0.000 0.998 291 G HN 0.299 nan 8.290 nan 0.000 0.502 292 S N 0.664 115.890 115.700 -0.791 0.000 2.756 292 S HA 0.618 5.125 4.470 0.062 0.000 0.303 292 S C -1.404 172.738 174.600 -0.762 0.000 1.135 292 S CA -0.393 57.493 58.200 -0.523 0.000 1.066 292 S CB 0.647 63.698 63.200 -0.247 0.000 1.008 292 S HN 0.519 nan 8.310 nan 0.000 0.482 293 Y N 0.730 121.079 120.300 0.082 0.000 2.545 293 Y HA 0.505 5.029 4.550 -0.044 0.000 0.348 293 Y C 0.125 176.033 175.900 0.013 0.000 1.002 293 Y CA -1.171 56.948 58.100 0.032 0.000 1.039 293 Y CB 1.208 39.670 38.460 0.005 0.000 1.271 293 Y HN 0.321 nan 8.280 nan 0.000 0.467 294 Q N 2.973 122.844 119.800 0.119 0.000 2.563 294 Q HA 0.298 4.675 4.340 0.062 0.000 0.232 294 Q C 0.620 176.599 176.000 -0.035 0.000 1.106 294 Q CA -0.044 55.768 55.803 0.015 0.000 0.913 294 Q CB 1.189 29.908 28.738 -0.032 0.000 1.175 294 Q HN 0.896 nan 8.270 nan 0.000 0.540 295 L N 1.159 122.367 121.223 -0.025 0.000 2.265 295 L HA -0.216 4.161 4.340 0.062 0.000 0.215 295 L C 2.274 178.989 176.870 -0.258 0.000 1.117 295 L CA 1.037 55.821 54.840 -0.093 0.000 0.782 295 L CB -0.189 41.859 42.059 -0.018 0.000 0.914 295 L HN 0.511 nan 8.230 nan 0.000 0.441 296 E N 0.451 120.376 120.200 -0.459 0.000 2.265 296 E HA -0.183 4.204 4.350 0.062 0.000 0.196 296 E C 1.717 177.912 176.600 -0.675 0.000 0.996 296 E CA 1.026 56.760 56.400 -1.110 0.000 0.832 296 E CB -0.212 28.819 29.700 -1.116 0.000 0.756 296 E HN 0.293 nan 8.360 nan 0.000 0.491 297 K N 0.183 120.376 120.400 -0.346 0.000 2.361 297 K HA 0.165 4.522 4.320 0.062 0.000 0.196 297 K C 2.102 178.607 176.600 -0.159 0.000 1.039 297 K CA 0.710 56.871 56.287 -0.211 0.000 1.001 297 K CB 0.111 32.529 32.500 -0.136 0.000 0.795 297 K HN 0.182 nan 8.250 nan 0.000 0.495 298 V N 0.455 120.268 119.914 -0.168 0.000 2.788 298 V HA 0.097 4.254 4.120 0.062 0.000 0.241 298 V C 2.054 178.085 176.094 -0.105 0.000 1.083 298 V CA 0.792 63.006 62.300 -0.143 0.000 1.103 298 V CB -0.403 31.306 31.823 -0.190 0.000 0.800 298 V HN 0.225 nan 8.190 nan 0.000 0.476 299 L N 0.384 121.566 121.223 -0.068 0.000 2.189 299 L HA -0.138 4.239 4.340 0.062 0.000 0.214 299 L C -0.334 176.588 176.870 0.087 0.000 1.097 299 L CA 1.635 56.507 54.840 0.054 0.000 0.764 299 L CB -1.633 40.557 42.059 0.218 0.000 0.900 299 L HN 0.358 nan 8.230 nan 0.000 0.436 300 P HA -0.116 nan 4.420 nan 0.000 0.221 300 P C 1.570 178.889 177.300 0.031 0.000 1.145 300 P CA 1.125 64.269 63.100 0.072 0.000 0.795 300 P CB 0.085 31.811 31.700 0.044 0.000 0.775 301 S N -1.111 114.588 115.700 -0.002 0.000 2.474 301 S HA -0.032 4.475 4.470 0.062 0.000 0.235 301 S C 1.207 175.805 174.600 -0.003 0.000 0.997 301 S CA 0.876 59.066 58.200 -0.016 0.000 0.949 301 S CB -0.508 62.662 63.200 -0.050 0.000 0.766 301 S HN 0.095 nan 8.310 nan 0.000 0.517 302 L N 0.356 121.589 121.223 0.018 0.000 2.700 302 L HA 0.377 4.754 4.340 0.062 0.000 0.234 302 L C 1.481 178.388 176.870 0.062 0.000 1.156 302 L CA 0.427 55.292 54.840 0.042 0.000 0.946 302 L CB -0.198 41.902 42.059 0.067 0.000 1.216 302 L HN 0.333 nan 8.230 nan 0.000 0.493 303 G N -0.014 108.818 108.800 0.053 0.000 2.179 303 G HA2 -0.282 3.715 3.960 0.062 0.000 0.260 303 G HA3 -0.282 3.715 3.960 0.062 0.000 0.260 303 G C 0.431 175.368 174.900 0.062 0.000 0.977 303 G CA 0.034 45.164 45.100 0.051 0.000 0.641 303 G HN 0.286 nan 8.290 nan 0.000 0.533 304 I N 2.406 123.031 120.570 0.092 0.000 2.282 304 I HA 0.395 4.602 4.170 0.062 0.000 0.290 304 I C 1.304 177.522 176.117 0.169 0.000 1.090 304 I CA 0.379 61.736 61.300 0.095 0.000 1.231 304 I CB 1.132 39.204 38.000 0.121 0.000 1.434 304 I HN 0.260 nan 8.210 nan 0.000 0.487 305 S N 2.100 117.862 115.700 0.103 0.000 3.019 305 S HA 0.045 4.552 4.470 0.062 0.000 0.258 305 S C 1.329 175.985 174.600 0.094 0.000 1.082 305 S CA -0.218 58.092 58.200 0.184 0.000 0.836 305 S CB -0.081 63.193 63.200 0.122 0.000 0.834 305 S HN 0.470 nan 8.310 nan 0.000 0.457 306 N N 2.407 121.110 118.700 0.006 0.000 2.137 306 N HA -0.051 4.726 4.740 0.062 0.000 0.190 306 N C 1.616 177.081 175.510 -0.076 0.000 1.017 306 N CA 1.363 54.408 53.050 -0.008 0.000 0.859 306 N CB -0.838 37.648 38.487 -0.001 0.000 1.002 306 N HN 0.330 nan 8.380 nan 0.000 0.428 307 V N -0.232 119.530 119.914 -0.254 0.000 2.828 307 V HA -0.151 4.006 4.120 0.062 0.000 0.260 307 V C 0.496 176.336 176.094 -0.422 0.000 1.101 307 V CA 1.353 63.418 62.300 -0.392 0.000 1.123 307 V CB -0.519 30.952 31.823 -0.587 0.000 0.704 307 V HN 0.190 nan 8.190 nan 0.000 0.493 308 F N 0.431 120.369 119.950 -0.020 0.000 2.693 308 F HA 0.280 4.850 4.527 0.072 0.000 0.303 308 F C 1.192 176.988 175.800 -0.007 0.000 1.097 308 F CA 0.327 58.307 58.000 -0.033 0.000 1.330 308 F CB -0.584 38.394 39.000 -0.038 0.000 1.067 308 F HN 0.261 nan 8.300 nan 0.000 0.565 309 T N -3.654 110.979 114.554 0.131 0.000 2.927 309 T HA 0.292 4.679 4.350 0.062 0.000 0.286 309 T C 1.255 176.029 174.700 0.124 0.000 1.040 309 T CA -0.037 62.137 62.100 0.122 0.000 1.010 309 T CB 1.501 70.434 68.868 0.108 0.000 1.177 309 T HN -0.017 nan 8.240 nan 0.000 0.546 310 S N -0.837 114.957 115.700 0.157 0.000 2.555 310 S HA -0.051 4.456 4.470 0.062 0.000 0.230 310 S C 0.913 175.603 174.600 0.150 0.000 0.978 310 S CA 0.579 58.870 58.200 0.151 0.000 0.934 310 S CB -0.822 62.471 63.200 0.156 0.000 0.766 310 S HN 0.814 nan 8.310 nan 0.000 0.533 311 H N 1.454 120.537 119.070 0.023 0.000 2.520 311 H HA 0.623 5.216 4.556 0.062 0.000 0.284 311 H C 0.840 176.170 175.328 0.003 0.000 1.037 311 H CA -0.178 55.878 56.048 0.013 0.000 1.168 311 H CB -0.141 29.628 29.762 0.012 0.000 1.497 311 H HN 0.559 nan 8.280 nan 0.000 0.547 312 A N 0.634 123.504 122.820 0.082 0.000 2.511 312 A HA 0.115 4.472 4.320 0.062 0.000 0.242 312 A C 0.027 177.617 177.584 0.010 0.000 1.069 312 A CA -0.092 51.959 52.037 0.024 0.000 0.763 312 A CB 0.061 19.061 19.000 0.001 0.000 1.001 312 A HN 0.319 nan 8.150 nan 0.000 0.498 313 D N 2.559 122.957 120.400 -0.004 0.000 2.473 313 D HA 0.395 5.072 4.640 0.062 0.000 0.226 313 D C -0.389 175.901 176.300 -0.016 0.000 1.089 313 D CA -0.040 53.954 54.000 -0.009 0.000 0.883 313 D CB 0.188 40.984 40.800 -0.007 0.000 1.029 313 D HN 0.376 nan 8.370 nan 0.000 0.517 314 L N 2.939 124.155 121.223 -0.012 0.000 3.209 314 L HA 0.094 4.471 4.340 0.062 0.000 0.279 314 L C 1.822 178.658 176.870 -0.057 0.000 1.301 314 L CA -0.185 54.636 54.840 -0.031 0.000 1.004 314 L CB 0.326 42.394 42.059 0.015 0.000 1.402 314 L HN 0.272 nan 8.230 nan 0.000 0.577 315 S N -1.310 114.366 115.700 -0.040 0.000 2.442 315 S HA -0.124 4.383 4.470 0.062 0.000 0.236 315 S C 1.912 176.479 174.600 -0.056 0.000 1.007 315 S CA 1.084 59.261 58.200 -0.038 0.000 0.965 315 S CB -0.314 62.871 63.200 -0.025 0.000 0.773 315 S HN 0.515 nan 8.310 nan 0.000 0.504 316 G N 1.398 110.151 108.800 -0.078 0.000 2.511 316 G HA2 0.093 4.090 3.960 0.062 0.000 0.217 316 G HA3 0.093 4.090 3.960 0.062 0.000 0.217 316 G C 1.277 176.064 174.900 -0.187 0.000 1.133 316 G CA 0.557 45.609 45.100 -0.080 0.000 0.792 316 G HN 0.475 nan 8.290 nan 0.000 0.539 317 I N 0.058 120.413 120.570 -0.359 0.000 2.270 317 I HA 0.123 4.330 4.170 0.062 0.000 0.239 317 I C 1.155 177.108 176.117 -0.273 0.000 1.080 317 I CA 0.874 61.785 61.300 -0.648 0.000 1.383 317 I CB -0.748 36.801 38.000 -0.751 0.000 1.097 317 I HN 0.150 nan 8.210 nan 0.000 0.420 318 S N 0.319 115.935 115.700 -0.139 0.000 2.570 318 S HA 0.289 4.796 4.470 0.062 0.000 0.270 318 S C 0.053 174.657 174.600 0.007 0.000 1.149 318 S CA -0.556 57.635 58.200 -0.016 0.000 0.837 318 S CB 1.288 64.533 63.200 0.075 0.000 1.124 318 S HN 0.332 nan 8.310 nan 0.000 0.465 319 N N 1.275 119.983 118.700 0.013 0.000 2.336 319 N HA 0.064 4.841 4.740 0.062 0.000 0.189 319 N C 0.309 175.796 175.510 -0.037 0.000 1.113 319 N CA -0.039 53.001 53.050 -0.016 0.000 0.858 319 N CB -0.245 38.224 38.487 -0.030 0.000 0.970 319 N HN 0.607 nan 8.380 nan 0.000 0.471 320 H N 0.989 119.978 119.070 -0.136 0.000 2.928 320 H HA 0.178 4.772 4.556 0.062 0.000 0.338 320 H C -0.324 174.848 175.328 -0.261 0.000 1.047 320 H CA 0.165 56.030 56.048 -0.303 0.000 1.435 320 H CB 0.703 30.080 29.762 -0.641 0.000 1.428 320 H HN 0.080 nan 8.280 nan 0.000 0.590 321 S N 3.042 118.618 115.700 -0.207 0.000 2.585 321 S HA -0.069 4.438 4.470 0.062 0.000 0.273 321 S C 0.882 175.547 174.600 0.109 0.000 1.339 321 S CA 0.014 58.182 58.200 -0.054 0.000 1.028 321 S CB 0.217 63.331 63.200 -0.142 0.000 0.906 321 S HN 0.858 nan 8.310 nan 0.000 0.528 322 N N 0.411 119.159 118.700 0.080 0.000 2.735 322 N HA -0.194 4.583 4.740 0.062 0.000 0.248 322 N C -0.541 175.103 175.510 0.223 0.000 1.083 322 N CA 0.395 53.518 53.050 0.122 0.000 0.703 322 N CB -1.314 37.243 38.487 0.117 0.000 1.005 322 N HN 0.642 nan 8.380 nan 0.000 0.550 323 I N 0.815 121.532 120.570 0.244 0.000 2.365 323 I HA 0.259 4.466 4.170 0.062 0.000 0.291 323 I C 0.131 176.362 176.117 0.189 0.000 1.004 323 I CA -0.259 61.235 61.300 0.325 0.000 1.311 323 I CB 0.483 38.700 38.000 0.362 0.000 1.401 323 I HN 0.333 nan 8.210 nan 0.000 0.491 324 Q N 5.396 125.294 119.800 0.163 0.000 2.590 324 Q HA 0.449 4.826 4.340 0.062 0.000 0.295 324 Q C -1.928 174.076 176.000 0.006 0.000 0.973 324 Q CA -1.049 54.804 55.803 0.083 0.000 0.768 324 Q CB 2.064 30.845 28.738 0.070 0.000 1.479 324 Q HN 0.357 nan 8.270 nan 0.000 0.419 325 V N 2.663 122.515 119.914 -0.104 0.000 2.385 325 V HA 0.099 4.256 4.120 0.062 0.000 0.269 325 V C 1.162 177.278 176.094 0.038 0.000 1.043 325 V CA 0.555 62.725 62.300 -0.218 0.000 0.906 325 V CB 0.889 32.522 31.823 -0.316 0.000 0.995 325 V HN 0.976 nan 8.190 nan 0.000 0.467 326 S N 3.702 119.380 115.700 -0.037 0.000 2.371 326 S HA 0.011 4.518 4.470 0.062 0.000 0.224 326 S C 0.492 175.087 174.600 -0.010 0.000 1.029 326 S CA 0.590 58.788 58.200 -0.004 0.000 0.978 326 S CB -0.049 63.124 63.200 -0.044 0.000 0.833 326 S HN 0.923 nan 8.310 nan 0.000 0.466 327 E N -0.629 119.554 120.200 -0.028 0.000 2.416 327 E HA 0.525 4.912 4.350 0.062 0.000 0.280 327 E C -1.564 175.027 176.600 -0.015 0.000 1.055 327 E CA -0.996 55.369 56.400 -0.059 0.000 0.825 327 E CB 1.037 30.696 29.700 -0.069 0.000 1.312 327 E HN 0.202 nan 8.360 nan 0.000 0.452 328 M N 3.130 122.724 119.600 -0.011 0.000 2.007 328 M HA 0.299 4.816 4.480 0.062 0.000 0.285 328 M C -1.834 174.505 176.300 0.065 0.000 0.893 328 M CA -0.831 54.503 55.300 0.057 0.000 0.925 328 M CB 1.635 34.315 32.600 0.134 0.000 1.568 328 M HN 0.499 nan 8.290 nan 0.000 0.414 329 V N 4.734 124.698 119.914 0.083 0.000 2.546 329 V HA 0.431 4.588 4.120 0.062 0.000 0.284 329 V C -1.352 174.861 176.094 0.198 0.000 1.050 329 V CA 0.057 62.422 62.300 0.110 0.000 0.981 329 V CB 1.441 33.303 31.823 0.066 0.000 0.990 329 V HN 0.891 nan 8.190 nan 0.000 0.474 330 H N 4.672 123.816 119.070 0.123 0.000 2.679 330 H HA 0.728 5.316 4.556 0.054 0.000 0.360 330 H C -0.909 174.515 175.328 0.160 0.000 1.105 330 H CA -0.711 55.442 56.048 0.175 0.000 1.196 330 H CB 1.567 31.474 29.762 0.241 0.000 1.636 330 H HN 0.667 nan 8.280 nan 0.000 0.531 331 K N 3.265 123.474 120.400 -0.318 0.000 2.482 331 K HA 0.813 5.170 4.320 0.062 0.000 0.251 331 K C -1.990 174.484 176.600 -0.210 0.000 0.936 331 K CA -0.394 55.796 56.287 -0.161 0.000 0.791 331 K CB 1.548 34.013 32.500 -0.058 0.000 1.213 331 K HN 0.668 nan 8.250 nan 0.000 0.428 332 A N 2.655 125.502 122.820 0.044 0.000 2.486 332 A HA 0.765 5.122 4.320 0.062 0.000 0.300 332 A C -1.265 176.571 177.584 0.420 0.000 1.048 332 A CA -0.386 51.805 52.037 0.257 0.000 0.696 332 A CB 1.320 20.549 19.000 0.382 0.000 1.278 332 A HN 0.924 nan 8.150 nan 0.000 0.405 333 V N -0.668 119.477 119.914 0.386 0.000 3.007 333 V HA 0.959 5.116 4.120 0.062 0.000 0.311 333 V C -0.993 175.110 176.094 0.014 0.000 1.120 333 V CA -0.777 61.619 62.300 0.160 0.000 0.980 333 V CB 1.151 33.029 31.823 0.092 0.000 1.033 333 V HN 1.742 nan 8.190 nan 0.000 0.429 334 V N 2.002 121.738 119.914 -0.298 0.000 2.932 334 V HA 0.710 4.867 4.120 0.062 0.000 0.307 334 V C -1.158 174.813 176.094 -0.204 0.000 1.147 334 V CA -0.138 61.972 62.300 -0.318 0.000 0.951 334 V CB 2.359 33.734 31.823 -0.746 0.000 1.031 334 V HN 1.162 nan 8.190 nan 0.000 0.426 335 E N 4.308 124.413 120.200 -0.158 0.000 2.218 335 E HA 0.639 5.026 4.350 0.062 0.000 0.263 335 E C -1.584 174.875 176.600 -0.236 0.000 0.879 335 E CA -0.593 55.700 56.400 -0.177 0.000 0.762 335 E CB 2.588 32.233 29.700 -0.091 0.000 1.166 335 E HN 0.464 nan 8.360 nan 0.000 0.415 336 V N 3.656 123.313 119.914 -0.429 0.000 2.444 336 V HA 0.342 4.499 4.120 0.062 0.000 0.294 336 V C -0.580 175.390 176.094 -0.206 0.000 1.022 336 V CA -0.525 61.566 62.300 -0.347 0.000 0.850 336 V CB 1.453 32.834 31.823 -0.736 0.000 0.992 336 V HN 0.791 nan 8.190 nan 0.000 0.426 337 D N 2.432 122.847 120.400 0.024 0.000 2.867 337 D HA 0.338 5.015 4.640 0.062 0.000 0.308 337 D C 0.569 177.019 176.300 0.250 0.000 1.202 337 D CA -0.659 53.380 54.000 0.064 0.000 1.035 337 D CB 0.891 41.724 40.800 0.056 0.000 1.427 337 D HN 0.178 nan 8.370 nan 0.000 0.570 338 E N -0.403 119.885 120.200 0.145 0.000 2.153 338 E HA -0.046 4.341 4.350 0.062 0.000 0.194 338 E C 1.642 178.476 176.600 0.390 0.000 0.988 338 E CA 1.614 58.124 56.400 0.185 0.000 0.811 338 E CB -0.120 29.392 29.700 -0.313 0.000 0.746 338 E HN 0.347 nan 8.360 nan 0.000 0.466 339 S N -0.984 114.879 115.700 0.272 0.000 2.425 339 S HA 0.274 4.781 4.470 0.062 0.000 0.225 339 S C 0.921 175.590 174.600 0.114 0.000 1.024 339 S CA 0.588 58.922 58.200 0.224 0.000 0.951 339 S CB 0.550 63.831 63.200 0.135 0.000 0.796 339 S HN 0.435 nan 8.310 nan 0.000 0.498 340 G N -0.200 108.526 108.800 -0.124 0.000 2.512 340 G HA2 0.394 4.390 3.960 0.062 0.000 0.181 340 G HA3 0.394 4.390 3.960 0.062 0.000 0.181 340 G C -1.562 172.996 174.900 -0.569 0.000 1.173 340 G CA -0.337 44.284 45.100 -0.799 0.000 0.988 340 G HN 0.116 nan 8.290 nan 0.000 0.485 341 T N 0.316 114.608 114.554 -0.436 0.000 2.933 341 T HA 0.732 5.119 4.350 0.062 0.000 0.305 341 T C -1.102 173.476 174.700 -0.202 0.000 1.092 341 T CA -0.532 61.434 62.100 -0.222 0.000 1.008 341 T CB 2.200 71.035 68.868 -0.056 0.000 1.102 341 T HN 0.553 nan 8.240 nan 0.000 0.469 342 R N 1.196 121.627 120.500 -0.115 0.000 2.561 342 R HA 0.883 5.260 4.340 0.062 0.000 0.297 342 R C -1.057 175.228 176.300 -0.026 0.000 0.969 342 R CA -0.471 55.549 56.100 -0.133 0.000 0.879 342 R CB 1.969 32.221 30.300 -0.080 0.000 1.178 342 R HN 0.835 nan 8.270 nan 0.000 0.445 343 A N 1.203 124.023 122.820 0.001 0.000 2.549 343 A HA 0.927 5.284 4.320 0.062 0.000 0.297 343 A C -1.539 176.103 177.584 0.097 0.000 1.061 343 A CA -0.345 51.768 52.037 0.126 0.000 0.690 343 A CB 1.872 21.017 19.000 0.240 0.000 1.287 343 A HN 0.760 nan 8.150 nan 0.000 0.402 344 A N 0.032 122.983 122.820 0.218 0.000 2.609 344 A HA 1.072 5.429 4.320 0.062 0.000 0.291 344 A C -0.549 177.185 177.584 0.249 0.000 1.096 344 A CA 0.008 52.194 52.037 0.249 0.000 0.684 344 A CB 1.150 20.347 19.000 0.329 0.000 1.282 344 A HN 2.754 nan 8.150 nan 0.000 0.412 345 A N -0.690 122.262 122.820 0.221 0.000 2.601 345 A HA 1.033 5.390 4.320 0.062 0.000 0.291 345 A C -0.703 176.965 177.584 0.140 0.000 1.075 345 A CA 0.068 52.178 52.037 0.122 0.000 0.671 345 A CB 0.780 19.859 19.000 0.132 0.000 1.277 345 A HN 2.710 nan 8.150 nan 0.000 0.417 346 A N -0.010 122.826 122.820 0.026 0.000 2.574 346 A HA 0.875 5.232 4.320 0.062 0.000 0.297 346 A C -0.700 176.960 177.584 0.127 0.000 1.062 346 A CA -0.289 51.835 52.037 0.145 0.000 0.686 346 A CB 1.522 20.625 19.000 0.172 0.000 1.285 346 A HN 1.246 nan 8.150 nan 0.000 0.403 347 T N 0.990 115.693 114.554 0.247 0.000 2.841 347 T HA 0.645 5.032 4.350 0.062 0.000 0.285 347 T C 0.003 174.835 174.700 0.220 0.000 0.991 347 T CA -0.045 62.228 62.100 0.289 0.000 0.966 347 T CB 1.683 70.750 68.868 0.332 0.000 0.962 347 T HN 1.269 nan 8.240 nan 0.000 0.438 348 G N 1.796 110.706 108.800 0.183 0.000 2.502 348 G HA2 0.522 4.519 3.960 0.062 0.000 0.311 348 G HA3 0.522 4.519 3.960 0.062 0.000 0.311 348 G C -0.377 174.593 174.900 0.117 0.000 1.270 348 G CA -0.493 44.705 45.100 0.164 0.000 0.948 348 G HN 0.595 nan 8.290 nan 0.000 0.487 349 T N 3.713 118.336 114.554 0.114 0.000 2.738 349 T HA 0.372 4.759 4.350 0.062 0.000 0.298 349 T C 0.432 175.086 174.700 -0.077 0.000 0.962 349 T CA 0.006 62.100 62.100 -0.011 0.000 0.972 349 T CB 0.575 69.426 68.868 -0.028 0.000 0.928 349 T HN 0.327 nan 8.240 nan 0.000 0.474 350 I N 4.090 124.562 120.570 -0.162 0.000 2.331 350 I HA 0.411 4.618 4.170 0.062 0.000 0.292 350 I C -0.578 175.352 176.117 -0.311 0.000 0.998 350 I CA -0.690 60.524 61.300 -0.144 0.000 1.267 350 I CB 0.775 38.718 38.000 -0.095 0.000 1.386 350 I HN 0.459 nan 8.210 nan 0.000 0.476 351 F N 3.672 123.519 119.950 -0.170 0.000 2.450 351 F HA 0.576 5.143 4.527 0.066 0.000 0.332 351 F C 0.710 176.303 175.800 -0.344 0.000 1.093 351 F CA -0.531 57.341 58.000 -0.214 0.000 1.003 351 F CB 2.020 40.880 39.000 -0.235 0.000 1.151 351 F HN 0.404 nan 8.300 nan 0.000 0.474 352 T N -1.044 113.442 114.554 -0.114 0.000 2.901 352 T HA 0.730 5.117 4.350 0.062 0.000 0.293 352 T C -0.938 173.692 174.700 -0.118 0.000 1.084 352 T CA -0.710 61.262 62.100 -0.212 0.000 1.008 352 T CB 1.652 70.462 68.868 -0.096 0.000 1.170 352 T HN 0.161 nan 8.240 nan 0.000 0.509 353 F N 0.000 119.905 119.950 -0.075 0.000 2.286 353 F HA 0.000 4.565 4.527 0.063 0.000 0.279 353 F CA 0.000 57.951 58.000 -0.082 0.000 1.383 353 F CB 0.000 38.862 39.000 -0.231 0.000 1.145 353 F HN 0.000 nan 8.300 nan 0.000 0.574