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 3gtg_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEEGPQVKIR EASKDNVDFI LSNVDLAMAN SLRRVMIAEI PTLAIDSVEV DATA SEQUENCE ETNTTVLADE FIAHRLGLIP LQSMDIEQLE YSRDCFCEDH CDKCSVVLTL DATA SEQUENCE QAFGESESTT NVYSKDLVIV SNLMGRNIGH PIIQDKEGNG VLICKLRKGQ DATA SEQUENCE ELKLTCVAKK GIAKEHAKWG PAAAIEFEYD PWNKLKHTDY WYEQDSAKEW DATA SEQUENCE PQSKNCEYED PPNEGDPFDY KAQADTFYMN VESVGSIPVD QVVVRGIDTL DATA SEQUENCE QKKVASILLA LTQMDQDKVN F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.020 0.000 1.055 2 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 3 E N 0.277 120.464 120.200 -0.020 0.000 2.166 3 E HA 0.669 5.024 4.350 0.008 0.000 0.223 3 E C -0.188 176.401 176.600 -0.018 0.000 1.174 3 E CA 0.126 56.514 56.400 -0.020 0.000 0.901 3 E CB 0.408 30.094 29.700 -0.024 0.000 1.893 3 E HN 0.271 nan 8.360 nan 0.000 0.487 4 E N -1.099 119.090 120.200 -0.018 0.000 2.514 4 E HA 0.356 4.711 4.350 0.008 0.000 0.215 4 E C 0.727 177.317 176.600 -0.017 0.000 0.946 4 E CA 0.215 56.606 56.400 -0.015 0.000 1.038 4 E CB 1.062 30.755 29.700 -0.013 0.000 1.069 4 E HN 0.348 nan 8.360 nan 0.000 0.503 5 G N 1.120 109.907 108.800 -0.022 0.000 3.099 5 G HA2 0.409 4.374 3.960 0.008 0.000 0.151 5 G HA3 0.409 4.374 3.960 0.008 0.000 0.151 5 G C -2.232 172.650 174.900 -0.029 0.000 1.265 5 G CA -1.547 43.538 45.100 -0.025 0.000 0.981 5 G HN -0.066 nan 8.290 nan 0.000 0.601 6 P HA 0.011 nan 4.420 nan 0.000 0.252 6 P C -0.820 176.454 177.300 -0.043 0.000 1.147 6 P CA 0.667 63.738 63.100 -0.048 0.000 0.779 6 P CB 0.220 31.883 31.700 -0.062 0.000 0.733 7 Q N 2.776 122.555 119.800 -0.035 0.000 2.421 7 Q HA 0.264 4.609 4.340 0.008 0.000 0.242 7 Q C -0.178 175.803 176.000 -0.032 0.000 1.024 7 Q CA -0.511 55.272 55.803 -0.033 0.000 0.891 7 Q CB 1.016 29.738 28.738 -0.026 0.000 1.222 7 Q HN 0.200 nan 8.270 nan 0.000 0.483 8 V N 4.295 124.185 119.914 -0.041 0.000 2.407 8 V HA 0.357 4.481 4.120 0.008 0.000 0.278 8 V C 0.254 176.327 176.094 -0.035 0.000 1.037 8 V CA -0.434 61.846 62.300 -0.034 0.000 0.900 8 V CB 0.940 32.698 31.823 -0.108 0.000 0.983 8 V HN 0.585 nan 8.190 nan 0.000 0.459 9 K N 5.613 126.013 120.400 -0.001 0.000 2.371 9 K HA 0.742 5.067 4.320 0.008 0.000 0.251 9 K C -1.285 175.339 176.600 0.040 0.000 0.934 9 K CA -0.869 55.411 56.287 -0.011 0.000 0.798 9 K CB 2.535 35.015 32.500 -0.034 0.000 1.204 9 K HN 0.379 nan 8.250 nan 0.000 0.427 10 I N 1.588 122.174 120.570 0.026 0.000 2.924 10 I HA 0.382 4.557 4.170 0.008 0.000 0.316 10 I C 1.004 177.144 176.117 0.038 0.000 1.014 10 I CA -1.081 60.263 61.300 0.072 0.000 1.106 10 I CB 1.335 39.362 38.000 0.046 0.000 1.311 10 I HN 0.949 nan 8.210 nan 0.000 0.502 11 R N 0.861 121.396 120.500 0.059 0.000 2.551 11 R HA 0.429 4.774 4.340 0.008 0.000 0.202 11 R C -0.165 176.177 176.300 0.071 0.000 0.861 11 R CA -0.230 55.903 56.100 0.054 0.000 1.018 11 R CB 0.906 31.238 30.300 0.054 0.000 1.435 11 R HN 0.601 nan 8.270 nan 0.000 0.659 12 E N 0.881 121.132 120.200 0.086 0.000 2.302 12 E HA 0.605 4.960 4.350 0.008 0.000 0.263 12 E C -1.737 174.915 176.600 0.087 0.000 0.897 12 E CA -0.521 55.927 56.400 0.080 0.000 0.809 12 E CB 2.299 32.048 29.700 0.082 0.000 1.270 12 E HN 0.412 nan 8.360 nan 0.000 0.410 13 A N 2.088 124.949 122.820 0.067 0.000 2.435 13 A HA 0.949 5.274 4.320 0.008 0.000 0.296 13 A C -0.652 176.959 177.584 0.046 0.000 1.147 13 A CA -0.474 51.601 52.037 0.063 0.000 0.775 13 A CB 1.629 20.658 19.000 0.048 0.000 1.340 13 A HN 0.583 nan 8.150 nan 0.000 0.427 14 S N -0.808 114.917 115.700 0.042 0.000 2.683 14 S HA 0.406 4.880 4.470 0.008 0.000 0.269 14 S C 0.168 174.786 174.600 0.030 0.000 1.165 14 S CA -0.460 57.760 58.200 0.034 0.000 0.840 14 S CB 0.528 63.751 63.200 0.038 0.000 1.169 14 S HN 0.532 nan 8.310 nan 0.000 0.490 15 K N 0.806 121.221 120.400 0.026 0.000 2.107 15 K HA -0.108 4.217 4.320 0.008 0.000 0.211 15 K C 0.247 176.864 176.600 0.028 0.000 1.049 15 K CA 2.383 58.684 56.287 0.024 0.000 0.927 15 K CB -0.278 32.234 32.500 0.021 0.000 0.714 15 K HN 0.559 nan 8.250 nan 0.000 0.452 16 D N -1.979 118.442 120.400 0.035 0.000 2.516 16 D HA 0.130 4.775 4.640 0.008 0.000 0.241 16 D C -0.749 175.583 176.300 0.053 0.000 1.246 16 D CA -0.082 53.942 54.000 0.041 0.000 0.808 16 D CB 0.328 41.150 40.800 0.037 0.000 1.147 16 D HN 0.102 nan 8.370 nan 0.000 0.527 17 N N 0.341 119.076 118.700 0.059 0.000 2.371 17 N HA 0.393 5.138 4.740 0.008 0.000 0.291 17 N C -1.361 174.208 175.510 0.098 0.000 1.053 17 N CA -0.465 52.632 53.050 0.078 0.000 0.870 17 N CB 3.121 41.650 38.487 0.069 0.000 1.503 17 N HN -0.302 nan 8.380 nan 0.000 0.485 18 V N 0.839 120.842 119.914 0.148 0.000 2.305 18 V HA 0.280 4.405 4.120 0.008 0.000 0.275 18 V C -0.610 175.698 176.094 0.356 0.000 1.020 18 V CA -0.751 61.683 62.300 0.223 0.000 0.811 18 V CB 1.073 33.029 31.823 0.223 0.000 1.031 18 V HN 0.598 nan 8.190 nan 0.000 0.439 19 D N 5.529 126.078 120.400 0.249 0.000 2.359 19 D HA 0.586 5.231 4.640 0.008 0.000 0.230 19 D C -0.812 175.613 176.300 0.209 0.000 1.118 19 D CA -0.084 54.011 54.000 0.159 0.000 0.844 19 D CB 1.065 41.929 40.800 0.108 0.000 1.059 19 D HN 0.497 nan 8.370 nan 0.000 0.493 20 F N 2.452 122.399 119.950 -0.004 0.000 2.596 20 F HA 0.465 4.997 4.527 0.008 0.000 0.311 20 F C -0.767 174.967 175.800 -0.111 0.000 1.116 20 F CA -1.364 56.600 58.000 -0.060 0.000 0.957 20 F CB 0.675 39.639 39.000 -0.060 0.000 1.250 20 F HN -0.084 nan 8.300 nan 0.000 0.444 21 I N 4.172 124.683 120.570 -0.099 0.000 2.692 21 I HA 0.102 4.277 4.170 0.008 0.000 0.284 21 I C 0.055 176.150 176.117 -0.037 0.000 1.159 21 I CA -0.190 60.947 61.300 -0.271 0.000 1.423 21 I CB 1.312 39.117 38.000 -0.326 0.000 1.380 21 I HN 0.847 nan 8.210 nan 0.000 0.580 22 L N 5.602 126.772 121.223 -0.088 0.000 2.784 22 L HA 0.246 4.591 4.340 0.008 0.000 0.241 22 L C 0.182 177.044 176.870 -0.013 0.000 1.352 22 L CA -0.081 54.774 54.840 0.024 0.000 0.911 22 L CB 0.192 42.269 42.059 0.029 0.000 1.227 22 L HN 0.640 nan 8.230 nan 0.000 0.501 23 S N 1.344 117.024 115.700 -0.033 0.000 2.563 23 S HA -0.023 4.452 4.470 0.008 0.000 0.284 23 S C 0.796 175.401 174.600 0.008 0.000 1.331 23 S CA 0.104 58.297 58.200 -0.011 0.000 1.047 23 S CB 0.305 63.486 63.200 -0.031 0.000 0.859 23 S HN 0.729 nan 8.310 nan 0.000 0.514 24 N N 0.348 119.072 118.700 0.041 0.000 2.641 24 N HA -0.162 4.583 4.740 0.008 0.000 0.267 24 N C -0.649 174.859 175.510 -0.002 0.000 1.087 24 N CA 0.866 53.933 53.050 0.027 0.000 0.731 24 N CB -1.410 37.081 38.487 0.007 0.000 0.886 24 N HN 0.616 nan 8.380 nan 0.000 0.547 25 V N -2.228 117.685 119.914 -0.003 0.000 3.156 25 V HA 0.633 4.758 4.120 0.008 0.000 0.310 25 V C 0.237 176.306 176.094 -0.041 0.000 1.234 25 V CA -1.180 61.074 62.300 -0.078 0.000 1.065 25 V CB 1.821 33.515 31.823 -0.216 0.000 1.088 25 V HN 0.180 nan 8.190 nan 0.000 0.451 26 D N -0.307 120.048 120.400 -0.074 0.000 2.255 26 D HA 0.270 4.915 4.640 0.008 0.000 0.249 26 D C 0.754 177.010 176.300 -0.073 0.000 1.078 26 D CA -0.313 53.673 54.000 -0.023 0.000 0.896 26 D CB 2.132 42.924 40.800 -0.013 0.000 1.194 26 D HN 0.653 nan 8.370 nan 0.000 0.429 27 L N 4.732 126.008 121.223 0.088 0.000 1.956 27 L HA -0.184 4.161 4.340 0.008 0.000 0.216 27 L C 2.047 178.960 176.870 0.072 0.000 1.073 27 L CA 2.451 57.394 54.840 0.173 0.000 0.762 27 L CB -0.698 41.477 42.059 0.193 0.000 0.889 27 L HN 0.575 nan 8.230 nan 0.000 0.433 28 A N -1.223 121.637 122.820 0.068 0.000 2.277 28 A HA -0.123 4.202 4.320 0.008 0.000 0.208 28 A C 2.004 179.602 177.584 0.023 0.000 1.202 28 A CA 1.576 53.651 52.037 0.063 0.000 0.762 28 A CB -0.747 18.286 19.000 0.056 0.000 0.770 28 A HN 0.688 nan 8.150 nan 0.000 0.487 29 M N -1.505 118.075 119.600 -0.033 0.000 2.731 29 M HA 0.233 4.718 4.480 0.008 0.000 0.231 29 M C 2.317 178.564 176.300 -0.088 0.000 1.295 29 M CA 1.025 56.287 55.300 -0.065 0.000 1.283 29 M CB -0.193 32.343 32.600 -0.107 0.000 1.146 29 M HN 0.331 nan 8.290 nan 0.000 0.523 30 A N 1.398 124.073 122.820 -0.240 0.000 1.944 30 A HA -0.349 3.976 4.320 0.008 0.000 0.222 30 A C 1.682 179.246 177.584 -0.034 0.000 1.237 30 A CA 2.879 54.727 52.037 -0.314 0.000 0.668 30 A CB -1.856 16.639 19.000 -0.842 0.000 0.830 30 A HN 0.797 nan 8.150 nan 0.000 0.471 31 N N -0.664 118.130 118.700 0.156 0.000 2.039 31 N HA -0.114 4.631 4.740 0.008 0.000 0.193 31 N C 1.774 177.391 175.510 0.178 0.000 1.044 31 N CA 2.094 55.343 53.050 0.331 0.000 0.847 31 N CB -0.433 38.230 38.487 0.293 0.000 1.030 31 N HN 0.294 nan 8.380 nan 0.000 0.422 32 S N -0.605 115.155 115.700 0.099 0.000 2.500 32 S HA -0.008 4.467 4.470 0.008 0.000 0.239 32 S C 1.468 176.099 174.600 0.053 0.000 0.989 32 S CA 0.231 58.472 58.200 0.067 0.000 0.951 32 S CB -0.328 62.898 63.200 0.043 0.000 0.759 32 S HN 0.334 nan 8.310 nan 0.000 0.523 33 L N 2.610 123.859 121.223 0.043 0.000 2.049 33 L HA 0.083 4.428 4.340 0.008 0.000 0.203 33 L C 2.335 179.246 176.870 0.069 0.000 1.074 33 L CA 1.632 56.492 54.840 0.033 0.000 0.749 33 L CB -0.710 41.346 42.059 -0.005 0.000 0.907 33 L HN 0.261 nan 8.230 nan 0.000 0.439 34 R N -0.460 120.108 120.500 0.113 0.000 2.170 34 R HA -0.184 4.161 4.340 0.008 0.000 0.242 34 R C 2.048 178.426 176.300 0.129 0.000 1.145 34 R CA 1.623 57.818 56.100 0.159 0.000 0.984 34 R CB -0.368 30.110 30.300 0.296 0.000 0.869 34 R HN 0.374 nan 8.270 nan 0.000 0.455 35 R N 0.559 121.125 120.500 0.110 0.000 2.055 35 R HA -0.023 4.322 4.340 0.008 0.000 0.226 35 R C 2.548 178.889 176.300 0.068 0.000 1.135 35 R CA 1.197 57.348 56.100 0.085 0.000 0.959 35 R CB -0.636 29.710 30.300 0.076 0.000 0.854 35 R HN 0.191 nan 8.270 nan 0.000 0.431 36 V N 1.062 121.011 119.914 0.057 0.000 2.490 36 V HA -0.257 3.868 4.120 0.008 0.000 0.250 36 V C 2.053 178.178 176.094 0.052 0.000 1.061 36 V CA 1.715 64.043 62.300 0.046 0.000 1.064 36 V CB -0.254 31.589 31.823 0.034 0.000 0.670 36 V HN 0.278 nan 8.190 nan 0.000 0.461 37 M N -0.464 119.172 119.600 0.060 0.000 2.084 37 M HA -0.137 4.348 4.480 0.008 0.000 0.259 37 M C 2.051 178.395 176.300 0.072 0.000 1.072 37 M CA 2.761 58.100 55.300 0.065 0.000 1.107 37 M CB -0.397 32.251 32.600 0.081 0.000 1.299 37 M HN 0.356 nan 8.290 nan 0.000 0.413 38 I N -0.039 120.579 120.570 0.080 0.000 2.093 38 I HA -0.295 3.880 4.170 0.008 0.000 0.239 38 I C 1.335 177.499 176.117 0.078 0.000 1.026 38 I CA 2.104 63.451 61.300 0.079 0.000 1.295 38 I CB -1.499 36.547 38.000 0.077 0.000 1.007 38 I HN 0.496 nan 8.210 nan 0.000 0.401 39 A N -0.710 122.154 122.820 0.074 0.000 3.106 39 A HA 0.447 4.772 4.320 0.008 0.000 0.227 39 A C 0.772 178.398 177.584 0.070 0.000 0.920 39 A CA -0.363 51.722 52.037 0.080 0.000 1.088 39 A CB 0.181 19.227 19.000 0.078 0.000 1.233 39 A HN 0.396 nan 8.150 nan 0.000 0.503 40 E N -0.222 120.014 120.200 0.060 0.000 2.653 40 E HA 0.169 4.524 4.350 0.008 0.000 0.218 40 E C 0.472 177.096 176.600 0.039 0.000 0.911 40 E CA -0.112 56.315 56.400 0.045 0.000 1.355 40 E CB 0.581 30.302 29.700 0.036 0.000 1.314 40 E HN 0.833 nan 8.360 nan 0.000 0.686 41 I N 0.345 120.940 120.570 0.041 0.000 2.882 41 I HA 0.392 4.566 4.170 0.008 0.000 0.286 41 I C -2.467 173.662 176.117 0.020 0.000 1.139 41 I CA -1.937 59.380 61.300 0.029 0.000 1.379 41 I CB 0.255 38.272 38.000 0.028 0.000 1.410 41 I HN -0.247 nan 8.210 nan 0.000 0.594 42 P HA 0.583 nan 4.420 nan 0.000 0.287 42 P C -0.863 176.402 177.300 -0.059 0.000 1.290 42 P CA -0.333 62.727 63.100 -0.066 0.000 0.889 42 P CB 2.169 33.801 31.700 -0.113 0.000 1.190 43 T N -0.315 114.180 114.554 -0.097 0.000 2.665 43 T HA 0.487 4.842 4.350 0.008 0.000 0.303 43 T C -1.568 173.145 174.700 0.021 0.000 1.334 43 T CA -0.326 61.778 62.100 0.006 0.000 1.011 43 T CB 0.739 69.681 68.868 0.124 0.000 1.573 43 T HN 0.320 nan 8.240 nan 0.000 0.492 44 L N 1.350 122.658 121.223 0.143 0.000 2.334 44 L HA 0.952 5.297 4.340 0.008 0.000 0.276 44 L C -0.689 176.364 176.870 0.304 0.000 1.014 44 L CA -0.043 54.929 54.840 0.220 0.000 0.815 44 L CB 1.111 43.211 42.059 0.069 0.000 1.268 44 L HN 0.907 nan 8.230 nan 0.000 0.428 45 A N 3.809 126.843 122.820 0.357 0.000 2.564 45 A HA 0.642 4.967 4.320 0.008 0.000 0.291 45 A C -1.263 176.306 177.584 -0.026 0.000 1.102 45 A CA -0.762 51.299 52.037 0.040 0.000 0.660 45 A CB 0.596 19.484 19.000 -0.187 0.000 1.283 45 A HN 0.510 nan 8.150 nan 0.000 0.430 46 I N 0.723 121.212 120.570 -0.134 0.000 2.836 46 I HA 0.211 4.386 4.170 0.008 0.000 0.285 46 I C 0.708 176.706 176.117 -0.198 0.000 1.174 46 I CA 0.917 62.139 61.300 -0.130 0.000 1.405 46 I CB 0.827 38.743 38.000 -0.140 0.000 1.385 46 I HN 0.926 nan 8.210 nan 0.000 0.594 47 D N 1.257 121.587 120.400 -0.117 0.000 2.186 47 D HA -0.006 4.639 4.640 0.008 0.000 0.316 47 D C 0.107 176.356 176.300 -0.085 0.000 1.071 47 D CA 0.285 54.214 54.000 -0.119 0.000 0.869 47 D CB 0.722 41.542 40.800 0.033 0.000 1.623 47 D HN 0.385 nan 8.370 nan 0.000 0.531 48 S N 0.968 116.622 115.700 -0.076 0.000 2.389 48 S HA 0.491 4.965 4.470 0.008 0.000 0.201 48 S C -1.228 173.329 174.600 -0.072 0.000 1.422 48 S CA -0.511 57.648 58.200 -0.068 0.000 1.216 48 S CB 0.257 63.415 63.200 -0.069 0.000 1.130 48 S HN -0.020 nan 8.310 nan 0.000 0.465 49 V N 4.599 124.479 119.914 -0.057 0.000 2.394 49 V HA 0.511 4.636 4.120 0.008 0.000 0.282 49 V C -0.204 175.874 176.094 -0.027 0.000 1.031 49 V CA -0.659 61.612 62.300 -0.047 0.000 0.881 49 V CB 1.375 33.169 31.823 -0.049 0.000 0.982 49 V HN 0.774 nan 8.190 nan 0.000 0.451 50 E N 3.257 123.444 120.200 -0.021 0.000 2.183 50 E HA 0.660 5.015 4.350 0.008 0.000 0.271 50 E C -1.188 175.411 176.600 -0.001 0.000 0.919 50 E CA -0.698 55.698 56.400 -0.005 0.000 0.781 50 E CB 2.303 32.004 29.700 0.002 0.000 1.140 50 E HN 0.476 nan 8.360 nan 0.000 0.402 51 V N 1.990 121.907 119.914 0.005 0.000 2.448 51 V HA 0.221 4.346 4.120 0.008 0.000 0.295 51 V C 0.737 176.839 176.094 0.013 0.000 1.025 51 V CA -0.586 61.719 62.300 0.009 0.000 0.859 51 V CB 1.395 33.224 31.823 0.010 0.000 0.988 51 V HN 0.824 nan 8.190 nan 0.000 0.431 52 E N 2.686 122.895 120.200 0.015 0.000 2.052 52 E HA 0.067 4.421 4.350 0.008 0.000 0.192 52 E C 0.745 177.359 176.600 0.022 0.000 0.958 52 E CA 1.161 57.572 56.400 0.018 0.000 0.835 52 E CB 0.562 30.273 29.700 0.018 0.000 0.811 52 E HN 0.835 nan 8.360 nan 0.000 0.462 53 T N -0.686 113.884 114.554 0.027 0.000 2.912 53 T HA 0.458 4.813 4.350 0.008 0.000 0.299 53 T C -1.288 173.432 174.700 0.034 0.000 1.052 53 T CA -0.956 61.163 62.100 0.033 0.000 0.996 53 T CB 1.713 70.608 68.868 0.045 0.000 1.070 53 T HN 0.099 nan 8.240 nan 0.000 0.465 54 N N 1.506 120.224 118.700 0.030 0.000 2.549 54 N HA 0.382 5.127 4.740 0.008 0.000 0.290 54 N C -0.282 175.242 175.510 0.023 0.000 1.122 54 N CA -0.334 52.731 53.050 0.026 0.000 0.885 54 N CB 1.830 40.331 38.487 0.023 0.000 1.455 54 N HN 0.838 nan 8.380 nan 0.000 0.521 55 T N -0.787 113.778 114.554 0.018 0.000 3.393 55 T HA 0.219 4.573 4.350 0.008 0.000 0.298 55 T C 0.593 175.291 174.700 -0.003 0.000 1.004 55 T CA -0.119 61.987 62.100 0.010 0.000 0.956 55 T CB -0.688 68.187 68.868 0.013 0.000 1.182 55 T HN 0.501 nan 8.240 nan 0.000 0.497 56 T N -0.471 114.084 114.554 0.003 0.000 2.770 56 T HA 0.459 4.814 4.350 0.008 0.000 0.281 56 T C 1.505 176.212 174.700 0.011 0.000 0.981 56 T CA -0.010 62.090 62.100 0.001 0.000 0.955 56 T CB 0.988 69.860 68.868 0.006 0.000 1.060 56 T HN 0.192 nan 8.240 nan 0.000 0.531 57 V N -1.087 118.836 119.914 0.015 0.000 3.590 57 V HA 0.309 4.434 4.120 0.008 0.000 0.265 57 V C 0.754 176.873 176.094 0.042 0.000 1.239 57 V CA -0.004 62.306 62.300 0.017 0.000 1.117 57 V CB -1.205 30.622 31.823 0.005 0.000 0.818 57 V HN 0.670 nan 8.190 nan 0.000 0.451 58 L N 1.953 123.229 121.223 0.088 0.000 2.261 58 L HA 0.791 5.136 4.340 0.008 0.000 0.289 58 L C 0.478 177.437 176.870 0.148 0.000 1.059 58 L CA -0.399 54.553 54.840 0.186 0.000 0.816 58 L CB 0.684 42.946 42.059 0.338 0.000 1.191 58 L HN 0.088 nan 8.230 nan 0.000 0.431 59 A N 2.124 125.013 122.820 0.115 0.000 2.409 59 A HA 0.299 4.624 4.320 0.008 0.000 0.267 59 A C 0.673 178.322 177.584 0.109 0.000 1.127 59 A CA -0.339 51.747 52.037 0.081 0.000 0.795 59 A CB 0.185 19.210 19.000 0.041 0.000 1.061 59 A HN 0.926 nan 8.150 nan 0.000 0.502 60 D N 1.090 121.534 120.400 0.074 0.000 4.067 60 D HA -0.340 4.305 4.640 0.008 0.000 0.423 60 D C 1.591 177.939 176.300 0.078 0.000 0.502 60 D CA 2.574 56.611 54.000 0.060 0.000 1.150 60 D CB -0.670 40.157 40.800 0.043 0.000 0.411 60 D HN 0.911 nan 8.370 nan 0.000 0.255 61 E N 0.691 120.947 120.200 0.092 0.000 2.268 61 E HA -0.156 4.198 4.350 0.008 0.000 0.195 61 E C 2.271 178.983 176.600 0.186 0.000 0.995 61 E CA 0.730 57.192 56.400 0.103 0.000 0.836 61 E CB -0.458 29.290 29.700 0.081 0.000 0.763 61 E HN 0.484 nan 8.360 nan 0.000 0.491 62 F N 2.322 122.289 119.950 0.028 0.000 2.102 62 F HA -0.094 4.437 4.527 0.007 0.000 0.298 62 F C 2.088 177.945 175.800 0.094 0.000 1.105 62 F CA 0.884 58.916 58.000 0.052 0.000 1.239 62 F CB -0.444 38.571 39.000 0.025 0.000 0.991 62 F HN -0.097 nan 8.300 nan 0.000 0.474 63 I N 0.105 120.657 120.570 -0.030 0.000 2.099 63 I HA -0.349 3.826 4.170 0.008 0.000 0.239 63 I C 2.725 178.768 176.117 -0.125 0.000 1.066 63 I CA 1.401 62.606 61.300 -0.158 0.000 1.324 63 I CB -1.048 36.916 38.000 -0.061 0.000 1.037 63 I HN 0.203 nan 8.210 nan 0.000 0.401 64 A N 0.567 123.364 122.820 -0.037 0.000 1.881 64 A HA -0.391 3.934 4.320 0.008 0.000 0.219 64 A C 2.185 179.732 177.584 -0.062 0.000 1.215 64 A CA 2.688 54.701 52.037 -0.040 0.000 0.648 64 A CB -1.448 17.550 19.000 -0.003 0.000 0.832 64 A HN 0.686 nan 8.150 nan 0.000 0.455 65 H N -0.438 118.572 119.070 -0.099 0.000 2.390 65 H HA -0.124 4.436 4.556 0.008 0.000 0.298 65 H C 2.122 177.358 175.328 -0.154 0.000 1.106 65 H CA 2.158 58.145 56.048 -0.102 0.000 1.297 65 H CB -0.155 29.596 29.762 -0.020 0.000 1.375 65 H HN 0.479 nan 8.280 nan 0.000 0.509 66 R N -0.195 120.058 120.500 -0.411 0.000 2.092 66 R HA -0.067 4.278 4.340 0.008 0.000 0.231 66 R C 2.478 178.571 176.300 -0.344 0.000 1.119 66 R CA 1.450 57.261 56.100 -0.482 0.000 0.970 66 R CB -0.197 29.829 30.300 -0.457 0.000 0.864 66 R HN 0.382 nan 8.270 nan 0.000 0.440 67 L N -0.538 120.532 121.223 -0.256 0.000 2.056 67 L HA -0.049 4.296 4.340 0.008 0.000 0.207 67 L C 2.625 179.367 176.870 -0.212 0.000 1.078 67 L CA 1.409 56.134 54.840 -0.191 0.000 0.749 67 L CB -1.044 40.930 42.059 -0.142 0.000 0.901 67 L HN 0.269 nan 8.230 nan 0.000 0.433 68 G N 0.859 109.498 108.800 -0.268 0.000 2.599 68 G HA2 -0.288 3.677 3.960 0.008 0.000 0.219 68 G HA3 -0.288 3.677 3.960 0.008 0.000 0.219 68 G C 1.538 176.268 174.900 -0.283 0.000 1.193 68 G CA 0.815 45.722 45.100 -0.321 0.000 0.778 68 G HN 0.139 nan 8.290 nan 0.000 0.589 69 L N 0.981 122.040 121.223 -0.274 0.000 2.089 69 L HA -0.010 4.335 4.340 0.008 0.000 0.213 69 L C 1.719 178.512 176.870 -0.128 0.000 1.079 69 L CA 0.849 55.577 54.840 -0.187 0.000 0.758 69 L CB -1.159 40.777 42.059 -0.205 0.000 0.891 69 L HN 0.234 nan 8.230 nan 0.000 0.433 70 I N 2.639 123.131 120.570 -0.130 0.000 2.828 70 I HA -0.065 4.110 4.170 0.008 0.000 0.292 70 I C -1.632 174.457 176.117 -0.046 0.000 1.206 70 I CA -0.936 60.318 61.300 -0.078 0.000 1.420 70 I CB -0.039 37.916 38.000 -0.075 0.000 1.368 70 I HN 0.060 nan 8.210 nan 0.000 0.556 71 P HA 0.190 nan 4.420 nan 0.000 0.269 71 P C -0.893 176.415 177.300 0.013 0.000 1.252 71 P CA 0.095 63.198 63.100 0.004 0.000 0.780 71 P CB 0.505 32.213 31.700 0.014 0.000 0.829 72 L N 2.718 123.951 121.223 0.017 0.000 2.334 72 L HA 0.367 4.712 4.340 0.008 0.000 0.276 72 L C 0.724 177.602 176.870 0.013 0.000 1.014 72 L CA -1.171 53.678 54.840 0.015 0.000 0.815 72 L CB 1.555 43.618 42.059 0.007 0.000 1.268 72 L HN 0.223 nan 8.230 nan 0.000 0.428 73 Q N 1.108 120.909 119.800 0.001 0.000 2.269 73 Q HA 0.037 4.382 4.340 0.008 0.000 0.300 73 Q C -0.122 175.855 176.000 -0.038 0.000 1.070 73 Q CA 0.764 56.559 55.803 -0.013 0.000 0.957 73 Q CB 0.694 29.418 28.738 -0.023 0.000 1.131 73 Q HN 0.596 nan 8.270 nan 0.000 0.377 74 S N 4.107 119.797 115.700 -0.016 0.000 2.843 74 S HA 0.117 4.592 4.470 0.008 0.000 0.249 74 S C 0.524 175.107 174.600 -0.027 0.000 1.047 74 S CA -0.394 57.793 58.200 -0.021 0.000 1.042 74 S CB 0.025 63.228 63.200 0.005 0.000 0.936 74 S HN 0.737 nan 8.310 nan 0.000 0.531 75 M N 2.478 122.062 119.600 -0.027 0.000 2.139 75 M HA -0.028 4.457 4.480 0.008 0.000 0.260 75 M C 0.496 176.778 176.300 -0.030 0.000 1.078 75 M CA 2.073 57.361 55.300 -0.020 0.000 1.106 75 M CB -0.406 32.189 32.600 -0.010 0.000 1.275 75 M HN 0.026 nan 8.290 nan 0.000 0.425 76 D N 0.163 120.541 120.400 -0.036 0.000 2.323 76 D HA 0.054 4.699 4.640 0.008 0.000 0.239 76 D C 1.582 177.849 176.300 -0.054 0.000 1.129 76 D CA 0.125 54.102 54.000 -0.038 0.000 0.865 76 D CB -0.451 40.331 40.800 -0.030 0.000 0.913 76 D HN 0.314 nan 8.370 nan 0.000 0.517 77 I N 0.898 121.429 120.570 -0.065 0.000 2.502 77 I HA -0.269 3.906 4.170 0.008 0.000 0.258 77 I C 1.108 177.156 176.117 -0.115 0.000 1.172 77 I CA 1.451 62.696 61.300 -0.091 0.000 1.430 77 I CB 0.025 37.970 38.000 -0.092 0.000 1.086 77 I HN 0.148 nan 8.210 nan 0.000 0.440 78 E N 0.041 120.188 120.200 -0.088 0.000 2.516 78 E HA -0.178 4.177 4.350 0.008 0.000 0.199 78 E C 1.328 177.886 176.600 -0.070 0.000 1.069 78 E CA 0.230 56.580 56.400 -0.084 0.000 0.876 78 E CB 0.001 29.668 29.700 -0.055 0.000 0.843 78 E HN 0.669 nan 8.360 nan 0.000 0.530 79 Q N 0.629 120.390 119.800 -0.064 0.000 2.157 79 Q HA 0.186 4.531 4.340 0.008 0.000 0.229 79 Q C -0.295 175.673 176.000 -0.054 0.000 0.827 79 Q CA -0.205 55.569 55.803 -0.048 0.000 1.055 79 Q CB 0.280 29.000 28.738 -0.029 0.000 1.157 79 Q HN 0.103 nan 8.270 nan 0.000 0.482 80 L N 1.096 122.266 121.223 -0.088 0.000 2.333 80 L HA 0.506 4.851 4.340 0.008 0.000 0.280 80 L C -0.628 176.156 176.870 -0.143 0.000 1.004 80 L CA -0.403 54.381 54.840 -0.094 0.000 0.820 80 L CB 2.071 44.070 42.059 -0.100 0.000 1.247 80 L HN 0.080 nan 8.230 nan 0.000 0.416 81 E N 2.652 122.798 120.200 -0.090 0.000 2.390 81 E HA 0.119 4.474 4.350 0.008 0.000 0.261 81 E C -1.204 175.322 176.600 -0.123 0.000 1.076 81 E CA -0.042 56.310 56.400 -0.080 0.000 0.905 81 E CB 0.562 30.260 29.700 -0.002 0.000 0.984 81 E HN 0.493 nan 8.360 nan 0.000 0.427 82 Y N 1.638 121.894 120.300 -0.072 0.000 2.544 82 Y HA -0.081 4.474 4.550 0.007 0.000 0.330 82 Y C 1.661 177.520 175.900 -0.068 0.000 1.136 82 Y CA 0.320 58.364 58.100 -0.093 0.000 1.417 82 Y CB 0.800 39.193 38.460 -0.113 0.000 1.229 82 Y HN 0.552 nan 8.280 nan 0.000 0.532 83 S N 2.443 118.200 115.700 0.094 0.000 2.462 83 S HA -0.212 4.263 4.470 0.008 0.000 0.243 83 S C 2.042 176.663 174.600 0.034 0.000 1.003 83 S CA 1.400 59.637 58.200 0.062 0.000 0.970 83 S CB -0.224 63.023 63.200 0.078 0.000 0.762 83 S HN 0.726 nan 8.310 nan 0.000 0.510 84 R N 0.479 121.000 120.500 0.036 0.000 2.280 84 R HA -0.002 4.343 4.340 0.008 0.000 0.207 84 R C 0.494 176.743 176.300 -0.086 0.000 1.043 84 R CA 1.506 57.592 56.100 -0.024 0.000 1.006 84 R CB -0.251 30.022 30.300 -0.045 0.000 0.885 84 R HN 0.360 nan 8.270 nan 0.000 0.467 85 D N 0.289 120.637 120.400 -0.086 0.000 2.470 85 D HA 0.007 4.652 4.640 0.008 0.000 0.238 85 D C 0.314 176.422 176.300 -0.320 0.000 1.054 85 D CA -0.214 53.663 54.000 -0.206 0.000 0.896 85 D CB -0.580 40.155 40.800 -0.109 0.000 1.118 85 D HN 0.079 nan 8.370 nan 0.000 0.497 86 C N 1.974 121.195 119.300 -0.133 0.000 2.437 86 C HA -0.090 4.375 4.460 0.008 0.000 0.399 86 C C 1.542 176.480 174.990 -0.088 0.000 1.478 86 C CA -0.127 58.859 59.018 -0.053 0.000 1.538 86 C CB -1.528 26.223 27.740 0.018 0.000 2.506 86 C HN 0.152 nan 8.230 nan 0.000 0.603 87 F N 3.711 123.670 119.950 0.015 0.000 2.771 87 F HA 0.067 4.598 4.527 0.007 0.000 0.299 87 F C 1.946 177.750 175.800 0.006 0.000 1.177 87 F CA 0.188 58.194 58.000 0.010 0.000 1.450 87 F CB -0.605 38.399 39.000 0.007 0.000 1.114 87 F HN 0.776 nan 8.300 nan 0.000 0.587 88 C N 0.944 120.324 119.300 0.133 0.000 2.482 88 C HA 0.229 4.694 4.460 0.008 0.000 0.378 88 C C 0.659 175.670 174.990 0.035 0.000 1.284 88 C CA -1.348 57.713 59.018 0.071 0.000 1.826 88 C CB -0.425 27.342 27.740 0.045 0.000 2.473 88 C HN 0.448 nan 8.230 nan 0.000 0.562 89 E N 3.856 124.071 120.200 0.025 0.000 2.558 89 E HA -0.058 4.297 4.350 0.008 0.000 0.255 89 E C 0.838 177.434 176.600 -0.006 0.000 0.968 89 E CA 1.158 57.565 56.400 0.011 0.000 0.939 89 E CB 0.235 29.939 29.700 0.006 0.000 0.921 89 E HN 0.995 nan 8.360 nan 0.000 0.477 90 D N 1.460 121.875 120.400 0.025 0.000 4.555 90 D HA -0.264 4.381 4.640 0.008 0.000 0.183 90 D C -0.227 176.150 176.300 0.129 0.000 0.666 90 D CA 2.383 56.427 54.000 0.073 0.000 1.462 90 D CB -0.947 39.892 40.800 0.066 0.000 0.915 90 D HN 0.879 nan 8.370 nan 0.000 0.477 91 H N 0.073 119.158 119.070 0.024 0.000 3.016 91 H HA 0.622 5.182 4.556 0.006 0.000 0.362 91 H C 0.053 175.396 175.328 0.024 0.000 1.233 91 H CA -0.118 55.945 56.048 0.025 0.000 1.124 91 H CB 1.739 31.516 29.762 0.025 0.000 1.850 91 H HN 0.766 nan 8.280 nan 0.000 0.549 92 C N 0.488 119.854 119.300 0.111 0.000 3.276 92 C HA 0.342 4.807 4.460 0.008 0.000 0.370 92 C C 0.049 175.091 174.990 0.086 0.000 1.624 92 C CA -0.279 58.772 59.018 0.055 0.000 1.179 92 C CB 0.986 28.735 27.740 0.015 0.000 1.909 92 C HN 0.860 nan 8.230 nan 0.000 0.434 93 D N 0.027 120.460 120.400 0.054 0.000 2.355 93 D HA 0.069 4.714 4.640 0.008 0.000 0.218 93 D C 1.555 177.872 176.300 0.029 0.000 1.004 93 D CA 0.631 54.656 54.000 0.043 0.000 0.880 93 D CB 0.004 40.823 40.800 0.032 0.000 0.911 93 D HN 0.635 nan 8.370 nan 0.000 0.528 94 K N 0.077 120.496 120.400 0.032 0.000 2.211 94 K HA -0.006 4.319 4.320 0.008 0.000 0.201 94 K C 1.667 178.276 176.600 0.015 0.000 1.052 94 K CA 0.957 57.258 56.287 0.024 0.000 0.973 94 K CB 0.150 32.673 32.500 0.038 0.000 0.766 94 K HN 0.388 nan 8.250 nan 0.000 0.466 95 C N -1.083 118.234 119.300 0.028 0.000 2.689 95 C HA 0.350 4.815 4.460 0.008 0.000 0.336 95 C C 0.559 175.561 174.990 0.021 0.000 1.304 95 C CA -0.100 58.929 59.018 0.019 0.000 1.860 95 C CB -0.255 27.510 27.740 0.042 0.000 2.405 95 C HN 0.234 nan 8.230 nan 0.000 0.557 96 S N 0.723 116.452 115.700 0.048 0.000 2.614 96 S HA 0.687 5.162 4.470 0.008 0.000 0.288 96 S C -1.007 173.614 174.600 0.036 0.000 1.137 96 S CA -0.381 57.846 58.200 0.044 0.000 0.992 96 S CB 1.427 64.665 63.200 0.063 0.000 1.026 96 S HN 0.325 nan 8.310 nan 0.000 0.486 97 V N 3.247 123.167 119.914 0.010 0.000 2.572 97 V HA 0.283 4.408 4.120 0.008 0.000 0.291 97 V C 0.221 176.316 176.094 0.002 0.000 1.039 97 V CA -0.303 61.999 62.300 0.003 0.000 1.055 97 V CB 0.974 32.785 31.823 -0.020 0.000 0.969 97 V HN 0.807 nan 8.190 nan 0.000 0.482 98 V N 6.403 126.324 119.914 0.011 0.000 2.732 98 V HA 0.608 4.733 4.120 0.008 0.000 0.310 98 V C -0.087 176.007 176.094 0.001 0.000 1.053 98 V CA -0.573 61.725 62.300 -0.004 0.000 0.957 98 V CB 1.753 33.591 31.823 0.025 0.000 1.018 98 V HN 0.647 nan 8.190 nan 0.000 0.452 99 L N 2.003 123.220 121.223 -0.009 0.000 2.424 99 L HA 0.731 5.076 4.340 0.008 0.000 0.258 99 L C -0.462 176.407 176.870 -0.002 0.000 0.995 99 L CA -0.234 54.606 54.840 0.000 0.000 0.821 99 L CB 2.686 44.742 42.059 -0.004 0.000 1.383 99 L HN 0.683 nan 8.230 nan 0.000 0.410 100 T N 1.848 116.406 114.554 0.007 0.000 2.912 100 T HA 0.703 5.058 4.350 0.008 0.000 0.299 100 T C -1.958 172.748 174.700 0.011 0.000 1.052 100 T CA -0.358 61.746 62.100 0.007 0.000 0.996 100 T CB 1.434 70.309 68.868 0.012 0.000 1.070 100 T HN 0.330 nan 8.240 nan 0.000 0.465 101 L N 4.761 125.989 121.223 0.009 0.000 2.406 101 L HA 0.585 4.930 4.340 0.008 0.000 0.270 101 L C -1.263 175.619 176.870 0.020 0.000 0.982 101 L CA -0.302 54.546 54.840 0.013 0.000 0.843 101 L CB 1.504 43.565 42.059 0.004 0.000 1.225 101 L HN 0.721 nan 8.230 nan 0.000 0.412 102 Q N 4.518 124.335 119.800 0.029 0.000 2.357 102 Q HA 0.897 5.242 4.340 0.008 0.000 0.266 102 Q C -0.784 175.251 176.000 0.058 0.000 1.021 102 Q CA -0.419 55.408 55.803 0.039 0.000 0.784 102 Q CB 2.122 30.879 28.738 0.032 0.000 1.243 102 Q HN 0.768 nan 8.270 nan 0.000 0.465 103 A N 2.517 125.382 122.820 0.076 0.000 2.539 103 A HA 0.888 5.213 4.320 0.008 0.000 0.296 103 A C -1.870 175.820 177.584 0.176 0.000 1.073 103 A CA -0.629 51.470 52.037 0.104 0.000 0.700 103 A CB 1.441 20.476 19.000 0.058 0.000 1.296 103 A HN 0.641 nan 8.150 nan 0.000 0.405 104 F N 0.352 120.303 119.950 0.001 0.000 2.631 104 F HA 0.603 5.135 4.527 0.008 0.000 0.308 104 F C 0.681 176.483 175.800 0.002 0.000 1.097 104 F CA -0.024 57.977 58.000 0.001 0.000 0.952 104 F CB 1.794 40.796 39.000 0.003 0.000 1.307 104 F HN 0.763 nan 8.300 nan 0.000 0.450 105 G N 3.007 111.244 108.800 -0.938 0.000 3.353 105 G HA2 0.096 4.061 3.960 0.008 0.000 0.247 105 G HA3 0.096 4.061 3.960 0.008 0.000 0.247 105 G C 0.674 175.339 174.900 -0.391 0.000 1.025 105 G CA 0.231 44.985 45.100 -0.577 0.000 1.863 105 G HN 0.860 nan 8.290 nan 0.000 0.635 106 E N 1.073 121.255 120.200 -0.031 0.000 2.082 106 E HA -0.222 4.133 4.350 0.008 0.000 0.215 106 E C 2.292 178.933 176.600 0.069 0.000 1.048 106 E CA 1.851 58.357 56.400 0.176 0.000 0.869 106 E CB -0.027 29.776 29.700 0.170 0.000 0.773 106 E HN 0.571 nan 8.360 nan 0.000 0.466 107 S N -1.045 114.666 115.700 0.017 0.000 2.646 107 S HA 0.174 4.649 4.470 0.008 0.000 0.273 107 S C 0.844 175.435 174.600 -0.015 0.000 1.168 107 S CA -0.547 57.660 58.200 0.012 0.000 1.013 107 S CB 0.846 64.054 63.200 0.014 0.000 1.098 107 S HN 0.119 nan 8.310 nan 0.000 0.544 108 E N 0.320 120.516 120.200 -0.007 0.000 2.431 108 E HA 0.174 4.529 4.350 0.008 0.000 0.200 108 E C 0.816 177.406 176.600 -0.017 0.000 0.995 108 E CA 0.289 56.680 56.400 -0.015 0.000 0.915 108 E CB 0.165 29.863 29.700 -0.004 0.000 0.930 108 E HN 0.695 nan 8.360 nan 0.000 0.496 109 S N 0.192 115.885 115.700 -0.010 0.000 2.686 109 S HA 0.315 4.790 4.470 0.008 0.000 0.270 109 S C 0.471 175.060 174.600 -0.018 0.000 1.194 109 S CA -0.647 57.547 58.200 -0.010 0.000 0.990 109 S CB 0.874 64.075 63.200 0.001 0.000 1.029 109 S HN -0.154 nan 8.310 nan 0.000 0.560 110 T N 2.397 116.942 114.554 -0.016 0.000 2.769 110 T HA 0.272 4.627 4.350 0.008 0.000 0.293 110 T C -0.211 174.476 174.700 -0.021 0.000 0.931 110 T CA 0.007 62.091 62.100 -0.025 0.000 1.139 110 T CB -0.095 68.760 68.868 -0.022 0.000 0.881 110 T HN 0.620 nan 8.240 nan 0.000 0.532 111 T N 5.658 120.189 114.554 -0.038 0.000 2.794 111 T HA 0.196 4.551 4.350 0.008 0.000 0.304 111 T C 0.594 175.261 174.700 -0.055 0.000 0.973 111 T CA -0.499 61.584 62.100 -0.028 0.000 0.972 111 T CB -0.168 68.678 68.868 -0.037 0.000 0.952 111 T HN 0.497 nan 8.240 nan 0.000 0.509 112 N N 1.779 120.445 118.700 -0.057 0.000 2.514 112 N HA 0.317 5.062 4.740 0.008 0.000 0.277 112 N C -0.622 174.738 175.510 -0.250 0.000 1.126 112 N CA -0.529 52.394 53.050 -0.212 0.000 0.978 112 N CB 1.105 39.399 38.487 -0.321 0.000 1.106 112 N HN 0.251 nan 8.380 nan 0.000 0.461 113 V N 3.874 123.589 119.914 -0.331 0.000 2.294 113 V HA 0.230 4.355 4.120 0.008 0.000 0.272 113 V C -0.594 175.318 176.094 -0.304 0.000 1.027 113 V CA -0.467 61.713 62.300 -0.200 0.000 0.823 113 V CB -0.715 31.035 31.823 -0.122 0.000 1.030 113 V HN 0.552 nan 8.190 nan 0.000 0.457 114 Y N 2.025 122.319 120.300 -0.010 0.000 2.418 114 Y HA 0.265 4.819 4.550 0.008 0.000 0.327 114 Y C 1.863 177.753 175.900 -0.017 0.000 1.309 114 Y CA 0.045 58.137 58.100 -0.014 0.000 1.423 114 Y CB 0.986 39.441 38.460 -0.009 0.000 1.423 114 Y HN 0.562 nan 8.280 nan 0.000 0.532 115 S N -0.780 115.021 115.700 0.168 0.000 2.501 115 S HA -0.058 4.417 4.470 0.008 0.000 0.220 115 S C 1.733 176.379 174.600 0.077 0.000 0.997 115 S CA 0.408 58.656 58.200 0.080 0.000 0.919 115 S CB -0.214 63.013 63.200 0.045 0.000 0.778 115 S HN 0.690 nan 8.310 nan 0.000 0.523 116 K N 1.326 121.785 120.400 0.098 0.000 2.144 116 K HA -0.199 4.126 4.320 0.008 0.000 0.209 116 K C 0.207 176.843 176.600 0.060 0.000 1.047 116 K CA 1.923 58.243 56.287 0.055 0.000 0.927 116 K CB -0.384 32.128 32.500 0.021 0.000 0.716 116 K HN 0.366 nan 8.250 nan 0.000 0.454 117 D N 0.548 121.000 120.400 0.087 0.000 2.325 117 D HA 0.076 4.721 4.640 0.008 0.000 0.234 117 D C -0.024 176.303 176.300 0.045 0.000 1.122 117 D CA 0.227 54.268 54.000 0.068 0.000 0.850 117 D CB -0.047 40.803 40.800 0.084 0.000 0.921 117 D HN 0.135 nan 8.370 nan 0.000 0.513 118 L N -0.106 121.141 121.223 0.040 0.000 2.421 118 L HA 0.364 4.709 4.340 0.008 0.000 0.263 118 L C -0.050 176.839 176.870 0.032 0.000 1.122 118 L CA -0.537 54.321 54.840 0.030 0.000 0.804 118 L CB 1.795 43.870 42.059 0.027 0.000 1.150 118 L HN -0.277 nan 8.230 nan 0.000 0.457 119 V N 3.846 123.778 119.914 0.029 0.000 2.447 119 V HA 0.295 4.420 4.120 0.008 0.000 0.292 119 V C -0.018 176.096 176.094 0.034 0.000 1.021 119 V CA -0.741 61.578 62.300 0.031 0.000 0.850 119 V CB 1.671 33.509 31.823 0.025 0.000 1.005 119 V HN 0.414 nan 8.190 nan 0.000 0.426 120 I N 4.893 125.493 120.570 0.049 0.000 2.710 120 I HA 0.143 4.318 4.170 0.008 0.000 0.286 120 I C 0.917 177.059 176.117 0.041 0.000 1.181 120 I CA 0.683 62.014 61.300 0.053 0.000 1.430 120 I CB 0.413 38.465 38.000 0.087 0.000 1.367 120 I HN 0.302 nan 8.210 nan 0.000 0.577 121 V N 3.661 123.597 119.914 0.036 0.000 2.950 121 V HA -0.011 4.113 4.120 0.008 0.000 0.231 121 V C 1.202 177.318 176.094 0.037 0.000 1.205 121 V CA 0.964 63.284 62.300 0.034 0.000 1.239 121 V CB 0.327 32.170 31.823 0.033 0.000 1.050 121 V HN 0.950 nan 8.190 nan 0.000 0.498 122 S N 2.111 117.835 115.700 0.040 0.000 2.560 122 S HA 0.030 4.505 4.470 0.008 0.000 0.284 122 S C 0.058 174.678 174.600 0.034 0.000 1.327 122 S CA -0.101 58.124 58.200 0.041 0.000 1.055 122 S CB -0.161 63.071 63.200 0.054 0.000 0.868 122 S HN 0.527 nan 8.310 nan 0.000 0.506 123 N N 2.439 121.158 118.700 0.031 0.000 2.359 123 N HA -0.027 4.718 4.740 0.008 0.000 0.261 123 N C 0.486 176.010 175.510 0.024 0.000 1.267 123 N CA 0.149 53.215 53.050 0.027 0.000 0.864 123 N CB -0.063 38.437 38.487 0.022 0.000 1.063 123 N HN 0.722 nan 8.380 nan 0.000 0.474 124 L N 4.198 125.438 121.223 0.027 0.000 2.660 124 L HA 0.078 4.423 4.340 0.008 0.000 0.238 124 L C 1.005 177.883 176.870 0.013 0.000 1.161 124 L CA -0.068 54.782 54.840 0.017 0.000 0.937 124 L CB -0.642 41.435 42.059 0.030 0.000 1.122 124 L HN 0.766 nan 8.230 nan 0.000 0.435 125 M N 0.198 119.807 119.600 0.015 0.000 2.676 125 M HA -0.308 4.177 4.480 0.008 0.000 0.161 125 M C 1.141 177.448 176.300 0.013 0.000 0.647 125 M CA 1.228 56.536 55.300 0.012 0.000 0.492 125 M CB -2.127 30.478 32.600 0.008 0.000 1.800 125 M HN 0.612 nan 8.290 nan 0.000 0.544 126 G N 1.383 110.194 108.800 0.020 0.000 2.204 126 G HA2 -0.258 3.707 3.960 0.008 0.000 0.244 126 G HA3 -0.258 3.707 3.960 0.008 0.000 0.244 126 G C -0.041 174.872 174.900 0.022 0.000 1.062 126 G CA 0.381 45.496 45.100 0.026 0.000 0.798 126 G HN 0.790 nan 8.290 nan 0.000 0.496 127 R N -1.205 119.303 120.500 0.013 0.000 2.778 127 R HA 0.630 4.975 4.340 0.008 0.000 0.277 127 R C -0.608 175.686 176.300 -0.011 0.000 0.977 127 R CA -1.174 54.926 56.100 -0.001 0.000 0.950 127 R CB 0.970 31.259 30.300 -0.017 0.000 1.165 127 R HN 0.021 nan 8.270 nan 0.000 0.474 128 N N 2.428 121.122 118.700 -0.009 0.000 2.448 128 N HA 0.260 5.005 4.740 0.008 0.000 0.250 128 N C -0.818 174.629 175.510 -0.105 0.000 1.136 128 N CA -0.286 52.756 53.050 -0.013 0.000 0.953 128 N CB -0.157 38.349 38.487 0.032 0.000 1.251 128 N HN 0.698 nan 8.380 nan 0.000 0.502 129 I N 0.518 120.921 120.570 -0.279 0.000 2.728 129 I HA 0.386 4.561 4.170 0.008 0.000 0.286 129 I C 0.450 176.314 176.117 -0.422 0.000 1.623 129 I CA 0.007 61.149 61.300 -0.262 0.000 1.048 129 I CB 0.818 38.733 38.000 -0.141 0.000 1.474 129 I HN 0.500 nan 8.210 nan 0.000 0.439 130 G N 4.797 113.426 108.800 -0.286 0.000 2.175 130 G HA2 -0.198 3.767 3.960 0.008 0.000 0.244 130 G HA3 -0.198 3.767 3.960 0.008 0.000 0.244 130 G C -0.193 174.628 174.900 -0.131 0.000 0.982 130 G CA 0.253 45.236 45.100 -0.194 0.000 0.641 130 G HN 0.880 nan 8.290 nan 0.000 0.527 131 H N 1.516 120.590 119.070 0.007 0.000 2.934 131 H HA 0.399 4.960 4.556 0.008 0.000 0.273 131 H C -2.334 172.997 175.328 0.005 0.000 1.121 131 H CA -2.002 54.049 56.048 0.005 0.000 1.451 131 H CB 0.566 30.330 29.762 0.004 0.000 1.469 131 H HN 0.198 nan 8.280 nan 0.000 0.476 132 P HA 0.059 nan 4.420 nan 0.000 0.268 132 P C 0.269 177.604 177.300 0.059 0.000 1.204 132 P CA -0.023 63.113 63.100 0.060 0.000 0.768 132 P CB 0.614 32.340 31.700 0.044 0.000 0.842 133 I N 3.187 123.783 120.570 0.043 0.000 2.499 133 I HA 0.436 4.611 4.170 0.008 0.000 0.296 133 I C 0.357 176.489 176.117 0.025 0.000 0.992 133 I CA -0.513 60.810 61.300 0.038 0.000 1.297 133 I CB 0.685 38.707 38.000 0.036 0.000 1.410 133 I HN 0.121 nan 8.210 nan 0.000 0.507 134 I N 4.231 124.811 120.570 0.017 0.000 2.512 134 I HA 0.265 4.440 4.170 0.008 0.000 0.287 134 I C 0.000 176.118 176.117 0.002 0.000 1.069 134 I CA -0.153 61.150 61.300 0.005 0.000 1.056 134 I CB 1.868 39.862 38.000 -0.009 0.000 1.229 134 I HN 0.639 nan 8.210 nan 0.000 0.429 135 Q N 1.207 121.009 119.800 0.003 0.000 2.316 135 Q HA 0.099 4.444 4.340 0.008 0.000 0.235 135 Q C -0.051 175.947 176.000 -0.004 0.000 0.863 135 Q CA -0.208 55.597 55.803 0.003 0.000 0.939 135 Q CB 0.634 29.378 28.738 0.010 0.000 1.108 135 Q HN 0.555 nan 8.270 nan 0.000 0.522 136 D N 2.356 122.751 120.400 -0.009 0.000 2.554 136 D HA -0.115 4.530 4.640 0.008 0.000 0.251 136 D C 1.004 177.286 176.300 -0.031 0.000 1.213 136 D CA 0.436 54.425 54.000 -0.019 0.000 0.900 136 D CB 0.642 41.422 40.800 -0.032 0.000 1.135 136 D HN -0.025 nan 8.370 nan 0.000 0.522 137 K N 3.522 123.909 120.400 -0.021 0.000 2.228 137 K HA -0.226 4.099 4.320 0.008 0.000 0.205 137 K C 0.555 177.133 176.600 -0.036 0.000 1.045 137 K CA 1.278 57.551 56.287 -0.023 0.000 0.931 137 K CB 0.163 32.655 32.500 -0.014 0.000 0.727 137 K HN 0.601 nan 8.250 nan 0.000 0.458 138 E N -0.540 119.629 120.200 -0.051 0.000 2.445 138 E HA 0.066 4.421 4.350 0.008 0.000 0.189 138 E C 0.367 176.901 176.600 -0.111 0.000 1.069 138 E CA 0.277 56.633 56.400 -0.074 0.000 0.871 138 E CB 0.059 29.713 29.700 -0.076 0.000 0.991 138 E HN 0.479 nan 8.360 nan 0.000 0.481 139 G N 2.730 111.472 108.800 -0.097 0.000 2.333 139 G HA2 -0.233 3.732 3.960 0.008 0.000 0.296 139 G HA3 -0.233 3.732 3.960 0.008 0.000 0.296 139 G C -0.545 174.246 174.900 -0.180 0.000 1.059 139 G CA -0.115 44.920 45.100 -0.108 0.000 1.050 139 G HN 0.188 nan 8.290 nan 0.000 0.508 140 N N 0.008 118.589 118.700 -0.198 0.000 2.519 140 N HA 0.469 5.214 4.740 0.008 0.000 0.286 140 N C 0.396 175.851 175.510 -0.092 0.000 1.079 140 N CA 0.138 52.992 53.050 -0.326 0.000 0.878 140 N CB 1.692 39.739 38.487 -0.732 0.000 1.375 140 N HN 0.531 nan 8.380 nan 0.000 0.514 141 G N 1.347 110.146 108.800 -0.001 0.000 2.389 141 G HA2 0.330 4.295 3.960 0.008 0.000 0.287 141 G HA3 0.330 4.295 3.960 0.008 0.000 0.287 141 G C 1.081 176.070 174.900 0.149 0.000 1.126 141 G CA 0.269 45.411 45.100 0.070 0.000 1.073 141 G HN 0.470 nan 8.290 nan 0.000 0.429 142 V N 2.848 122.827 119.914 0.110 0.000 0.687 142 V HA -0.273 3.852 4.120 0.008 0.000 0.092 142 V C 0.059 176.235 176.094 0.137 0.000 0.842 142 V CA 2.545 64.901 62.300 0.095 0.000 3.110 142 V CB -1.002 30.837 31.823 0.028 0.000 0.227 142 V HN 1.971 nan 8.190 nan 0.000 0.160 143 L N -0.434 120.810 121.223 0.036 0.000 4.696 143 L HA 0.278 4.623 4.340 0.008 0.000 0.238 143 L C -0.187 176.605 176.870 -0.131 0.000 1.098 143 L CA 0.292 55.078 54.840 -0.089 0.000 1.363 143 L CB -0.095 41.928 42.059 -0.061 0.000 1.883 143 L HN 0.502 nan 8.230 nan 0.000 0.682 144 I N 0.816 121.292 120.570 -0.157 0.000 3.228 144 I HA 0.320 4.495 4.170 0.008 0.000 0.279 144 I C 1.019 177.050 176.117 -0.143 0.000 1.221 144 I CA 0.502 61.715 61.300 -0.144 0.000 1.458 144 I CB -0.525 37.406 38.000 -0.114 0.000 1.105 144 I HN 0.562 nan 8.210 nan 0.000 0.445 145 C N -0.044 119.165 119.300 -0.151 0.000 3.231 145 C HA 0.456 4.921 4.460 0.008 0.000 0.343 145 C C -1.278 173.634 174.990 -0.131 0.000 1.349 145 C CA -0.787 58.166 59.018 -0.109 0.000 1.209 145 C CB 1.937 29.627 27.740 -0.082 0.000 1.475 145 C HN 0.279 nan 8.230 nan 0.000 0.460 146 K N 1.862 122.210 120.400 -0.087 0.000 2.385 146 K HA 0.878 5.203 4.320 0.008 0.000 0.248 146 K C -1.574 174.982 176.600 -0.072 0.000 0.955 146 K CA -0.538 55.695 56.287 -0.089 0.000 0.816 146 K CB 1.947 34.407 32.500 -0.067 0.000 1.250 146 K HN 0.550 nan 8.250 nan 0.000 0.434 147 L N 1.214 122.390 121.223 -0.078 0.000 2.393 147 L HA 0.510 4.855 4.340 0.008 0.000 0.260 147 L C 0.648 177.463 176.870 -0.091 0.000 1.002 147 L CA -0.691 54.096 54.840 -0.088 0.000 0.818 147 L CB 2.384 44.379 42.059 -0.108 0.000 1.369 147 L HN 0.696 nan 8.230 nan 0.000 0.412 148 R N 1.061 121.497 120.500 -0.106 0.000 2.006 148 R HA 0.365 4.710 4.340 0.008 0.000 0.181 148 R C -0.250 175.967 176.300 -0.138 0.000 1.617 148 R CA -0.014 56.029 56.100 -0.096 0.000 1.276 148 R CB 0.736 30.993 30.300 -0.072 0.000 1.107 148 R HN 0.521 nan 8.270 nan 0.000 0.474 149 K N -0.858 119.444 120.400 -0.163 0.000 2.525 149 K HA 0.257 4.582 4.320 0.008 0.000 0.254 149 K C -0.744 175.698 176.600 -0.263 0.000 0.934 149 K CA 0.125 56.284 56.287 -0.213 0.000 0.802 149 K CB 1.910 34.341 32.500 -0.114 0.000 1.295 149 K HN 0.518 nan 8.250 nan 0.000 0.433 150 G N 2.500 111.031 108.800 -0.448 0.000 2.200 150 G HA2 -0.324 3.641 3.960 0.008 0.000 0.267 150 G HA3 -0.324 3.641 3.960 0.008 0.000 0.267 150 G C -0.320 174.448 174.900 -0.220 0.000 0.993 150 G CA 0.765 45.670 45.100 -0.325 0.000 0.701 150 G HN 0.592 nan 8.290 nan 0.000 0.524 151 Q N 0.703 120.322 119.800 -0.301 0.000 2.503 151 Q HA 0.464 4.809 4.340 0.008 0.000 0.227 151 Q C 0.592 176.526 176.000 -0.109 0.000 1.109 151 Q CA -0.254 55.463 55.803 -0.143 0.000 0.922 151 Q CB 0.858 29.524 28.738 -0.120 0.000 1.249 151 Q HN 0.665 nan 8.270 nan 0.000 0.530 152 E N 1.145 121.383 120.200 0.064 0.000 2.605 152 E HA 0.377 4.732 4.350 0.008 0.000 0.255 152 E C -0.864 175.788 176.600 0.086 0.000 1.369 152 E CA -0.373 56.144 56.400 0.196 0.000 1.017 152 E CB 0.607 30.448 29.700 0.237 0.000 1.086 152 E HN 0.225 nan 8.360 nan 0.000 0.605 153 L N 1.517 122.793 121.223 0.090 0.000 2.811 153 L HA 0.260 4.605 4.340 0.008 0.000 0.251 153 L C -1.743 175.154 176.870 0.044 0.000 0.971 153 L CA -0.277 54.591 54.840 0.048 0.000 0.990 153 L CB 1.117 43.191 42.059 0.024 0.000 1.320 153 L HN 0.200 nan 8.230 nan 0.000 0.473 154 K N 4.298 124.721 120.400 0.037 0.000 2.265 154 K HA 0.870 5.194 4.320 0.008 0.000 0.267 154 K C -1.666 174.943 176.600 0.016 0.000 0.994 154 K CA -0.134 56.169 56.287 0.027 0.000 0.860 154 K CB 1.034 33.550 32.500 0.027 0.000 1.099 154 K HN 0.664 nan 8.250 nan 0.000 0.448 155 L N 2.452 123.681 121.223 0.010 0.000 2.376 155 L HA 0.642 4.987 4.340 0.008 0.000 0.258 155 L C -0.897 175.971 176.870 -0.003 0.000 1.013 155 L CA -0.890 53.950 54.840 -0.000 0.000 0.822 155 L CB 2.866 44.919 42.059 -0.009 0.000 1.388 155 L HN 0.706 nan 8.230 nan 0.000 0.413 156 T N -1.058 113.489 114.554 -0.011 0.000 2.971 156 T HA 0.530 4.885 4.350 0.008 0.000 0.304 156 T C -0.948 173.729 174.700 -0.039 0.000 1.038 156 T CA -0.585 61.504 62.100 -0.018 0.000 1.007 156 T CB 1.279 70.141 68.868 -0.010 0.000 1.055 156 T HN 0.520 nan 8.240 nan 0.000 0.451 157 C N 2.349 121.621 119.300 -0.047 0.000 2.408 157 C HA 0.760 5.225 4.460 0.008 0.000 0.321 157 C C 0.194 175.133 174.990 -0.085 0.000 1.245 157 C CA -0.993 57.985 59.018 -0.067 0.000 1.523 157 C CB 0.644 28.348 27.740 -0.060 0.000 2.178 157 C HN 0.815 nan 8.230 nan 0.000 0.488 158 V N 2.365 122.208 119.914 -0.120 0.000 2.333 158 V HA 0.648 4.773 4.120 0.008 0.000 0.274 158 V C 0.530 176.584 176.094 -0.066 0.000 1.028 158 V CA -0.212 62.002 62.300 -0.144 0.000 0.851 158 V CB 0.777 32.414 31.823 -0.311 0.000 1.000 158 V HN 1.059 nan 8.190 nan 0.000 0.456 159 A N 5.570 128.373 122.820 -0.027 0.000 2.260 159 A HA 0.698 5.023 4.320 0.008 0.000 0.308 159 A C 0.083 177.710 177.584 0.072 0.000 1.254 159 A CA -0.508 51.543 52.037 0.024 0.000 0.874 159 A CB 0.435 19.442 19.000 0.012 0.000 1.153 159 A HN 0.841 nan 8.150 nan 0.000 0.527 160 K N 1.237 121.741 120.400 0.172 0.000 2.280 160 K HA 0.415 4.740 4.320 0.008 0.000 0.234 160 K C -0.268 176.421 176.600 0.148 0.000 1.028 160 K CA -0.898 55.484 56.287 0.159 0.000 0.882 160 K CB 1.749 34.360 32.500 0.184 0.000 1.194 160 K HN 0.681 nan 8.250 nan 0.000 0.458 161 K N 0.294 120.656 120.400 -0.063 0.000 2.350 161 K HA 0.284 4.609 4.320 0.008 0.000 0.279 161 K C -0.498 175.759 176.600 -0.572 0.000 1.027 161 K CA -0.007 56.095 56.287 -0.309 0.000 0.969 161 K CB 0.607 32.789 32.500 -0.530 0.000 0.954 161 K HN 0.757 nan 8.250 nan 0.000 0.474 162 G N 2.810 110.950 108.800 -1.100 0.000 2.698 162 G HA2 0.498 4.463 3.960 0.008 0.000 0.293 162 G HA3 0.498 4.463 3.960 0.008 0.000 0.293 162 G C -1.697 172.517 174.900 -1.144 0.000 1.437 162 G CA -0.898 42.949 45.100 -2.089 0.000 0.852 162 G HN 0.476 nan 8.290 nan 0.000 0.499 163 I N 0.921 121.142 120.570 -0.582 0.000 2.412 163 I HA 0.566 4.741 4.170 0.008 0.000 0.296 163 I C 1.420 177.649 176.117 0.186 0.000 0.987 163 I CA -0.601 60.646 61.300 -0.089 0.000 1.180 163 I CB 1.774 39.758 38.000 -0.026 0.000 1.340 163 I HN 0.642 nan 8.210 nan 0.000 0.455 164 A N 4.802 127.758 122.820 0.226 0.000 1.933 164 A HA -0.142 4.183 4.320 0.008 0.000 0.218 164 A C 2.109 179.812 177.584 0.199 0.000 1.175 164 A CA 1.396 53.596 52.037 0.272 0.000 0.628 164 A CB -0.516 18.599 19.000 0.192 0.000 0.814 164 A HN 0.820 nan 8.150 nan 0.000 0.444 165 K N -0.595 119.886 120.400 0.136 0.000 2.173 165 K HA -0.242 4.083 4.320 0.008 0.000 0.207 165 K C 2.037 178.718 176.600 0.135 0.000 1.046 165 K CA 1.808 58.156 56.287 0.102 0.000 0.929 165 K CB -0.082 32.457 32.500 0.065 0.000 0.720 165 K HN 0.738 nan 8.250 nan 0.000 0.453 166 E N -0.821 119.505 120.200 0.209 0.000 2.076 166 E HA -0.116 4.239 4.350 0.008 0.000 0.190 166 E C -0.195 176.626 176.600 0.368 0.000 0.979 166 E CA 0.690 57.254 56.400 0.273 0.000 0.807 166 E CB 0.301 30.169 29.700 0.278 0.000 0.761 166 E HN 0.308 nan 8.360 nan 0.000 0.454 167 H N -3.011 116.237 119.070 0.295 0.000 3.139 167 H HA 0.312 4.873 4.556 0.009 0.000 0.325 167 H C -0.100 175.306 175.328 0.131 0.000 1.146 167 H CA 0.233 56.377 56.048 0.159 0.000 1.351 167 H CB 1.104 30.903 29.762 0.062 0.000 2.005 167 H HN -0.010 nan 8.280 nan 0.000 0.517 168 A N 4.509 127.238 122.820 -0.151 0.000 2.032 168 A HA -0.223 4.102 4.320 0.008 0.000 0.221 168 A C 2.127 179.795 177.584 0.139 0.000 1.165 168 A CA 1.723 53.768 52.037 0.014 0.000 0.645 168 A CB -0.674 18.278 19.000 -0.081 0.000 0.807 168 A HN 0.815 nan 8.150 nan 0.000 0.453 169 K N -1.911 118.657 120.400 0.280 0.000 2.173 169 K HA -0.219 4.106 4.320 0.008 0.000 0.207 169 K C 1.236 177.855 176.600 0.033 0.000 1.046 169 K CA 1.591 57.905 56.287 0.045 0.000 0.929 169 K CB -0.359 32.000 32.500 -0.235 0.000 0.720 169 K HN 0.594 nan 8.250 nan 0.000 0.453 170 W N 2.361 123.738 121.300 0.128 0.000 3.405 170 W HA 0.302 4.965 4.660 0.006 0.000 0.300 170 W C 0.390 176.945 176.519 0.061 0.000 1.286 170 W CA -0.156 57.236 57.345 0.078 0.000 1.762 170 W CB -0.393 29.120 29.460 0.088 0.000 1.087 170 W HN 0.145 nan 8.180 nan 0.000 0.703 171 G N 1.772 110.720 108.800 0.245 0.000 2.395 171 G HA2 0.318 4.283 3.960 0.008 0.000 0.283 171 G HA3 0.318 4.283 3.960 0.008 0.000 0.283 171 G C -1.880 173.096 174.900 0.125 0.000 1.178 171 G CA -0.699 44.497 45.100 0.160 0.000 0.837 171 G HN -0.148 nan 8.290 nan 0.000 0.518 172 P HA 0.249 nan 4.420 nan 0.000 0.269 172 P C 0.938 178.280 177.300 0.069 0.000 1.478 172 P CA 0.152 63.299 63.100 0.079 0.000 1.045 172 P CB 1.232 32.973 31.700 0.069 0.000 1.512 173 A N 0.732 123.596 122.820 0.073 0.000 1.864 173 A HA 0.541 4.866 4.320 0.008 0.000 0.213 173 A C 1.486 179.110 177.584 0.066 0.000 1.266 173 A CA 1.653 53.733 52.037 0.072 0.000 0.612 173 A CB -1.129 17.917 19.000 0.076 0.000 0.940 173 A HN 0.294 nan 8.150 nan 0.000 0.463 174 A N -1.464 121.392 122.820 0.061 0.000 5.226 174 A HA 0.153 4.478 4.320 0.008 0.000 0.286 174 A C 0.903 178.522 177.584 0.058 0.000 2.103 174 A CA 1.374 53.444 52.037 0.054 0.000 0.716 174 A CB -1.847 17.183 19.000 0.050 0.000 1.182 174 A HN 2.355 nan 8.150 nan 0.000 0.350 175 A N -0.316 122.539 122.820 0.059 0.000 2.271 175 A HA 0.684 5.009 4.320 0.008 0.000 0.317 175 A C -0.269 177.362 177.584 0.077 0.000 1.245 175 A CA 0.049 52.123 52.037 0.062 0.000 0.857 175 A CB 0.251 19.282 19.000 0.051 0.000 1.175 175 A HN 1.059 nan 8.150 nan 0.000 0.512 176 I N 3.492 124.117 120.570 0.092 0.000 2.347 176 I HA 0.151 4.326 4.170 0.008 0.000 0.283 176 I C 0.090 176.293 176.117 0.144 0.000 1.058 176 I CA -0.126 61.246 61.300 0.121 0.000 1.202 176 I CB 0.944 39.032 38.000 0.146 0.000 1.386 176 I HN 0.752 nan 8.210 nan 0.000 0.475 177 E N 6.376 126.649 120.200 0.121 0.000 2.392 177 E HA 0.426 4.780 4.350 0.008 0.000 0.259 177 E C -0.875 175.860 176.600 0.226 0.000 1.108 177 E CA -0.074 56.408 56.400 0.138 0.000 0.916 177 E CB 1.634 31.385 29.700 0.085 0.000 0.989 177 E HN 0.448 nan 8.360 nan 0.000 0.432 178 F N 0.498 120.464 119.950 0.027 0.000 2.662 178 F HA 0.201 4.732 4.527 0.008 0.000 0.319 178 F C -1.701 174.133 175.800 0.057 0.000 1.079 178 F CA -0.434 57.605 58.000 0.065 0.000 1.062 178 F CB 1.392 40.441 39.000 0.082 0.000 1.299 178 F HN 0.596 nan 8.300 nan 0.000 0.487 179 E N 4.898 125.498 120.200 0.667 0.000 2.431 179 E HA 0.310 4.665 4.350 0.008 0.000 0.287 179 E C -2.216 174.561 176.600 0.294 0.000 1.032 179 E CA -0.656 55.957 56.400 0.355 0.000 0.839 179 E CB 2.005 31.759 29.700 0.090 0.000 1.218 179 E HN 0.610 nan 8.360 nan 0.000 0.424 180 Y N 1.357 121.713 120.300 0.094 0.000 2.512 180 Y HA 0.634 5.189 4.550 0.008 0.000 0.348 180 Y C -0.697 175.136 175.900 -0.112 0.000 0.990 180 Y CA -0.886 57.143 58.100 -0.119 0.000 1.033 180 Y CB 1.286 39.383 38.460 -0.604 0.000 1.259 180 Y HN 0.651 nan 8.280 nan 0.000 0.461 181 D N 2.234 122.722 120.400 0.148 0.000 4.478 181 D HA -0.135 4.510 4.640 0.008 0.000 0.238 181 D C -2.566 173.706 176.300 -0.047 0.000 1.056 181 D CA 0.470 54.529 54.000 0.099 0.000 1.245 181 D CB 0.318 41.229 40.800 0.185 0.000 0.794 181 D HN 0.439 nan 8.370 nan 0.000 0.394 182 P HA 0.091 nan 4.420 nan 0.000 0.207 182 P C 0.023 177.222 177.300 -0.168 0.000 1.208 182 P CA 0.377 63.324 63.100 -0.254 0.000 0.908 182 P CB -0.166 31.262 31.700 -0.454 0.000 0.744 183 W N 1.379 122.674 121.300 -0.008 0.000 2.397 183 W HA 0.169 4.834 4.660 0.008 0.000 0.327 183 W C 0.554 177.104 176.519 0.050 0.000 1.421 183 W CA -0.354 57.013 57.345 0.036 0.000 1.288 183 W CB -1.546 27.934 29.460 0.034 0.000 1.312 183 W HN -0.017 nan 8.180 nan 0.000 0.559 184 N N 3.637 122.489 118.700 0.253 0.000 2.400 184 N HA -0.008 4.737 4.740 0.008 0.000 0.278 184 N C 0.390 176.022 175.510 0.204 0.000 1.247 184 N CA 0.325 53.470 53.050 0.158 0.000 0.970 184 N CB 0.302 38.809 38.487 0.032 0.000 1.312 184 N HN 0.420 nan 8.380 nan 0.000 0.488 185 K N 2.299 122.828 120.400 0.216 0.000 2.387 185 K HA 0.183 4.508 4.320 0.008 0.000 0.203 185 K C 0.525 177.291 176.600 0.277 0.000 1.030 185 K CA 0.019 56.441 56.287 0.224 0.000 1.099 185 K CB 0.611 33.203 32.500 0.153 0.000 0.863 185 K HN 0.332 nan 8.250 nan 0.000 0.529 186 L N 0.480 121.883 121.223 0.301 0.000 2.515 186 L HA 0.144 4.488 4.340 0.008 0.000 0.223 186 L C 0.150 177.293 176.870 0.455 0.000 1.079 186 L CA 0.526 55.618 54.840 0.421 0.000 0.857 186 L CB 0.185 42.491 42.059 0.411 0.000 1.050 186 L HN -0.007 nan 8.230 nan 0.000 0.476 187 K N -0.166 120.390 120.400 0.261 0.000 3.096 187 K HA -0.272 4.053 4.320 0.008 0.000 0.266 187 K C 0.707 177.327 176.600 0.033 0.000 1.043 187 K CA 0.381 56.696 56.287 0.047 0.000 0.758 187 K CB -1.674 30.727 32.500 -0.165 0.000 1.260 187 K HN 0.477 nan 8.250 nan 0.000 0.481 188 H N -0.883 118.185 119.070 -0.003 0.000 2.502 188 H HA -0.014 4.547 4.556 0.008 0.000 0.283 188 H C 0.979 176.256 175.328 -0.084 0.000 1.015 188 H CA 1.140 57.195 56.048 0.013 0.000 1.298 188 H CB 0.687 30.532 29.762 0.139 0.000 1.411 188 H HN 0.228 nan 8.280 nan 0.000 0.556 189 T N -0.288 114.207 114.554 -0.099 0.000 2.916 189 T HA 0.248 4.603 4.350 0.008 0.000 0.292 189 T C -1.483 173.009 174.700 -0.346 0.000 1.055 189 T CA -0.781 61.167 62.100 -0.253 0.000 1.009 189 T CB 2.272 70.898 68.868 -0.405 0.000 1.118 189 T HN 0.115 nan 8.240 nan 0.000 0.497 190 D N 0.983 121.206 120.400 -0.295 0.000 2.593 190 D HA 0.327 4.972 4.640 0.008 0.000 0.251 190 D C -1.270 174.958 176.300 -0.118 0.000 1.140 190 D CA -0.324 53.545 54.000 -0.219 0.000 0.855 190 D CB 0.681 41.424 40.800 -0.096 0.000 1.267 190 D HN 0.479 nan 8.370 nan 0.000 0.532 191 Y N 2.782 123.088 120.300 0.010 0.000 2.531 191 Y HA 0.129 4.684 4.550 0.008 0.000 0.347 191 Y C 0.247 176.310 175.900 0.272 0.000 1.024 191 Y CA -0.986 57.157 58.100 0.071 0.000 1.306 191 Y CB 0.568 39.032 38.460 0.006 0.000 1.149 191 Y HN 0.465 nan 8.280 nan 0.000 0.527 192 W N 7.564 129.065 121.300 0.335 0.000 2.216 192 W HA 0.279 4.944 4.660 0.008 0.000 0.326 192 W C -1.020 175.658 176.519 0.266 0.000 1.319 192 W CA -0.274 57.152 57.345 0.135 0.000 1.213 192 W CB 0.332 29.905 29.460 0.189 0.000 1.171 192 W HN 0.546 nan 8.180 nan 0.000 0.557 193 Y N 1.627 121.895 120.300 -0.053 0.000 3.036 193 Y HA 0.526 5.081 4.550 0.008 0.000 0.302 193 Y C -0.082 175.532 175.900 -0.477 0.000 1.671 193 Y CA -1.267 56.824 58.100 -0.015 0.000 1.082 193 Y CB 0.802 39.320 38.460 0.096 0.000 1.632 193 Y HN 0.430 nan 8.280 nan 0.000 0.454 194 E N -1.042 119.311 120.200 0.256 0.000 2.608 194 E HA 0.225 4.580 4.350 0.008 0.000 0.204 194 E C -0.384 176.296 176.600 0.133 0.000 0.884 194 E CA 0.138 56.614 56.400 0.125 0.000 1.533 194 E CB 1.195 30.928 29.700 0.054 0.000 1.559 194 E HN 0.579 nan 8.360 nan 0.000 0.864 195 Q N -0.217 119.622 119.800 0.066 0.000 2.983 195 Q HA 0.214 4.559 4.340 0.008 0.000 0.366 195 Q C -1.587 174.308 176.000 -0.174 0.000 0.772 195 Q CA -0.713 55.041 55.803 -0.082 0.000 0.857 195 Q CB 0.690 29.408 28.738 -0.032 0.000 1.286 195 Q HN -0.144 nan 8.270 nan 0.000 0.489 196 D N 0.874 121.196 120.400 -0.129 0.000 5.758 196 D HA -0.112 4.533 4.640 0.008 0.000 0.222 196 D C 0.709 176.983 176.300 -0.045 0.000 1.450 196 D CA 0.818 54.759 54.000 -0.098 0.000 0.892 196 D CB -0.043 40.732 40.800 -0.040 0.000 1.395 196 D HN 0.534 nan 8.370 nan 0.000 0.804 197 S N 2.345 117.994 115.700 -0.084 0.000 2.420 197 S HA -0.278 4.197 4.470 0.008 0.000 0.237 197 S C 1.891 176.557 174.600 0.109 0.000 1.023 197 S CA 1.302 59.569 58.200 0.112 0.000 0.991 197 S CB 0.058 63.349 63.200 0.151 0.000 0.792 197 S HN 0.478 nan 8.310 nan 0.000 0.488 198 A N 0.579 123.427 122.820 0.046 0.000 2.016 198 A HA 0.187 4.512 4.320 0.008 0.000 0.217 198 A C 2.188 179.797 177.584 0.042 0.000 1.162 198 A CA 0.989 53.053 52.037 0.045 0.000 0.662 198 A CB -0.370 18.667 19.000 0.062 0.000 0.812 198 A HN 0.531 nan 8.150 nan 0.000 0.450 199 K N -0.476 119.943 120.400 0.031 0.000 2.356 199 K HA 0.060 4.385 4.320 0.008 0.000 0.195 199 K C 1.350 177.955 176.600 0.008 0.000 1.037 199 K CA 0.470 56.767 56.287 0.016 0.000 1.014 199 K CB 0.087 32.590 32.500 0.005 0.000 0.815 199 K HN 0.549 nan 8.250 nan 0.000 0.507 200 E N -0.763 119.457 120.200 0.034 0.000 2.299 200 E HA -0.065 4.290 4.350 0.008 0.000 0.193 200 E C -0.458 176.031 176.600 -0.184 0.000 0.998 200 E CA 0.444 56.827 56.400 -0.028 0.000 0.851 200 E CB 0.284 30.019 29.700 0.058 0.000 0.795 200 E HN 0.117 nan 8.360 nan 0.000 0.492 201 W N 1.280 122.502 121.300 -0.129 0.000 2.578 201 W HA 0.332 4.997 4.660 0.008 0.000 0.346 201 W C -2.192 174.229 176.519 -0.163 0.000 1.075 201 W CA -2.103 55.130 57.345 -0.186 0.000 1.233 201 W CB 0.417 29.648 29.460 -0.382 0.000 1.358 201 W HN -0.165 nan 8.180 nan 0.000 0.574 202 P HA 0.235 nan 4.420 nan 0.000 0.292 202 P C -1.388 175.881 177.300 -0.050 0.000 1.283 202 P CA -0.788 62.312 63.100 0.000 0.000 0.835 202 P CB 0.986 32.676 31.700 -0.016 0.000 1.017 203 Q N 0.953 120.676 119.800 -0.129 0.000 2.286 203 Q HA 0.248 4.593 4.340 0.008 0.000 0.265 203 Q C 0.244 176.104 176.000 -0.233 0.000 1.080 203 Q CA -0.286 55.356 55.803 -0.267 0.000 0.906 203 Q CB -0.166 28.349 28.738 -0.371 0.000 1.227 203 Q HN 0.473 nan 8.270 nan 0.000 0.409 204 S N 1.892 117.452 115.700 -0.233 0.000 2.537 204 S HA -0.008 4.467 4.470 0.008 0.000 0.286 204 S C 1.021 175.485 174.600 -0.226 0.000 1.299 204 S CA -0.666 57.423 58.200 -0.184 0.000 1.067 204 S CB 1.324 64.426 63.200 -0.164 0.000 0.864 204 S HN 0.807 nan 8.310 nan 0.000 0.494 205 K N 2.813 123.117 120.400 -0.160 0.000 2.184 205 K HA -0.352 3.973 4.320 0.008 0.000 0.210 205 K C 1.299 177.759 176.600 -0.235 0.000 1.048 205 K CA 2.215 58.404 56.287 -0.163 0.000 0.931 205 K CB -0.487 31.958 32.500 -0.092 0.000 0.718 205 K HN 0.712 nan 8.250 nan 0.000 0.465 206 N N 0.804 119.366 118.700 -0.230 0.000 2.187 206 N HA -0.226 4.519 4.740 0.008 0.000 0.194 206 N C 1.641 176.969 175.510 -0.303 0.000 1.002 206 N CA 1.597 54.473 53.050 -0.290 0.000 0.882 206 N CB -1.025 37.143 38.487 -0.532 0.000 1.003 206 N HN 0.336 nan 8.380 nan 0.000 0.443 207 C N 0.752 119.828 119.300 -0.373 0.000 2.400 207 C HA -0.092 4.373 4.460 0.008 0.000 0.291 207 C C 2.097 177.121 174.990 0.056 0.000 1.372 207 C CA 0.333 59.146 59.018 -0.343 0.000 1.800 207 C CB -1.237 26.011 27.740 -0.820 0.000 1.869 207 C HN 0.500 nan 8.230 nan 0.000 0.533 208 E N -1.343 118.767 120.200 -0.150 0.000 2.435 208 E HA -0.045 4.310 4.350 0.008 0.000 0.195 208 E C 0.784 177.326 176.600 -0.097 0.000 1.029 208 E CA 0.674 56.986 56.400 -0.146 0.000 0.865 208 E CB 0.018 29.538 29.700 -0.300 0.000 0.833 208 E HN 0.823 nan 8.360 nan 0.000 0.510 209 Y N 0.268 120.673 120.300 0.175 0.000 2.485 209 Y HA 0.263 4.818 4.550 0.008 0.000 0.260 209 Y C 0.557 176.604 175.900 0.246 0.000 1.173 209 Y CA -0.397 57.832 58.100 0.214 0.000 1.252 209 Y CB 0.652 39.300 38.460 0.313 0.000 1.123 209 Y HN -0.115 nan 8.280 nan 0.000 0.524 210 E N -0.216 120.219 120.200 0.392 0.000 2.456 210 E HA 0.263 4.618 4.350 0.008 0.000 0.276 210 E C -1.568 175.168 176.600 0.227 0.000 0.981 210 E CA -0.990 55.618 56.400 0.346 0.000 0.814 210 E CB 1.768 31.726 29.700 0.429 0.000 1.382 210 E HN -0.014 nan 8.360 nan 0.000 0.459 211 D N 1.272 121.653 120.400 -0.033 0.000 2.185 211 D HA 0.319 4.964 4.640 0.008 0.000 0.247 211 D C -2.564 173.251 176.300 -0.807 0.000 1.027 211 D CA -1.503 52.322 54.000 -0.292 0.000 0.861 211 D CB 1.055 41.754 40.800 -0.169 0.000 1.202 211 D HN -0.068 nan 8.370 nan 0.000 0.453 212 P HA -0.033 nan 4.420 nan 0.000 0.263 212 P C -1.820 175.150 177.300 -0.549 0.000 1.168 212 P CA -0.630 61.795 63.100 -1.125 0.000 0.759 212 P CB 0.145 31.434 31.700 -0.684 0.000 0.782 213 P HA -0.115 nan 4.420 nan 0.000 0.218 213 P C -0.664 176.574 177.300 -0.103 0.000 1.149 213 P CA 0.921 63.934 63.100 -0.145 0.000 0.817 213 P CB -0.138 31.555 31.700 -0.011 0.000 0.785 214 N N -1.304 117.331 118.700 -0.109 0.000 3.886 214 N HA -0.112 4.633 4.740 0.008 0.000 0.294 214 N C 0.612 176.110 175.510 -0.019 0.000 2.109 214 N CA 0.679 53.691 53.050 -0.063 0.000 2.630 214 N CB -0.374 38.075 38.487 -0.063 0.000 0.502 214 N HN 0.156 nan 8.380 nan 0.000 0.624 215 E N 0.452 120.648 120.200 -0.007 0.000 2.110 215 E HA -0.030 4.324 4.350 0.008 0.000 0.193 215 E C 1.828 178.436 176.600 0.015 0.000 0.988 215 E CA 1.601 58.009 56.400 0.014 0.000 0.804 215 E CB -0.488 29.220 29.700 0.012 0.000 0.745 215 E HN 0.656 nan 8.360 nan 0.000 0.458 216 G N 0.199 109.001 108.800 0.003 0.000 2.990 216 G HA2 -0.050 3.915 3.960 0.008 0.000 0.206 216 G HA3 -0.050 3.915 3.960 0.008 0.000 0.206 216 G C -0.486 174.418 174.900 0.006 0.000 1.169 216 G CA 0.082 45.184 45.100 0.004 0.000 0.819 216 G HN 0.066 nan 8.290 nan 0.000 0.517 217 D N 0.222 120.627 120.400 0.008 0.000 2.505 217 D HA 0.391 5.036 4.640 0.008 0.000 0.249 217 D C -2.350 173.971 176.300 0.035 0.000 1.082 217 D CA -1.141 52.864 54.000 0.008 0.000 0.839 217 D CB 2.037 42.828 40.800 -0.015 0.000 1.317 217 D HN -0.078 nan 8.370 nan 0.000 0.497 218 P HA 0.144 nan 4.420 nan 0.000 0.272 218 P C -0.125 177.243 177.300 0.114 0.000 1.240 218 P CA -0.552 62.605 63.100 0.094 0.000 0.791 218 P CB 0.419 32.175 31.700 0.095 0.000 0.978 219 F N 1.305 121.278 119.950 0.038 0.000 2.553 219 F HA 0.060 4.592 4.527 0.008 0.000 0.356 219 F C 0.487 176.277 175.800 -0.017 0.000 1.142 219 F CA -0.288 57.731 58.000 0.032 0.000 1.322 219 F CB 0.070 39.111 39.000 0.068 0.000 1.126 219 F HN 0.210 nan 8.300 nan 0.000 0.599 220 D N 5.079 124.860 120.400 -1.033 0.000 2.428 220 D HA 0.131 4.776 4.640 0.008 0.000 0.221 220 D C 0.320 175.703 176.300 -1.528 0.000 1.123 220 D CA -0.291 53.074 54.000 -1.058 0.000 0.869 220 D CB 0.124 40.569 40.800 -0.591 0.000 1.032 220 D HN 0.435 nan 8.370 nan 0.000 0.506 221 Y N 2.410 122.230 120.300 -0.801 0.000 2.090 221 Y HA 0.106 4.661 4.550 0.008 0.000 0.274 221 Y C 1.002 176.790 175.900 -0.187 0.000 1.110 221 Y CA 0.405 58.267 58.100 -0.396 0.000 1.092 221 Y CB -0.761 37.654 38.460 -0.076 0.000 0.992 221 Y HN 0.050 nan 8.280 nan 0.000 0.479 222 K N 1.416 121.833 120.400 0.029 0.000 2.378 222 K HA 0.481 4.805 4.320 0.008 0.000 0.288 222 K C -0.817 175.724 176.600 -0.099 0.000 1.057 222 K CA 0.538 56.841 56.287 0.027 0.000 0.971 222 K CB 0.229 32.777 32.500 0.079 0.000 0.975 222 K HN 0.573 nan 8.250 nan 0.000 0.475 223 A N 3.964 126.762 122.820 -0.037 0.000 1.884 223 A HA 0.031 4.356 4.320 0.008 0.000 0.243 223 A C -0.516 177.080 177.584 0.019 0.000 1.556 223 A CA -0.744 51.267 52.037 -0.043 0.000 1.608 223 A CB -0.087 18.845 19.000 -0.113 0.000 0.932 223 A HN 0.724 nan 8.150 nan 0.000 0.813 224 Q N 0.585 120.403 119.800 0.030 0.000 2.614 224 Q HA 0.438 4.783 4.340 0.008 0.000 0.244 224 Q C 0.909 176.904 176.000 -0.008 0.000 1.097 224 Q CA 0.525 56.353 55.803 0.042 0.000 0.986 224 Q CB 0.536 29.298 28.738 0.041 0.000 1.308 224 Q HN 1.174 nan 8.270 nan 0.000 0.546 225 A N 1.392 124.168 122.820 -0.072 0.000 2.462 225 A HA 0.207 4.532 4.320 0.008 0.000 0.243 225 A C -0.573 176.966 177.584 -0.075 0.000 1.076 225 A CA 0.102 52.000 52.037 -0.232 0.000 0.773 225 A CB 0.309 18.974 19.000 -0.559 0.000 1.010 225 A HN 0.622 nan 8.150 nan 0.000 0.493 226 D N 0.276 120.612 120.400 -0.106 0.000 2.738 226 D HA 0.529 5.173 4.640 0.008 0.000 0.218 226 D C -1.424 174.894 176.300 0.031 0.000 1.345 226 D CA 0.679 54.720 54.000 0.068 0.000 0.943 226 D CB 1.073 41.903 40.800 0.051 0.000 1.514 226 D HN 0.735 nan 8.370 nan 0.000 0.585 227 T N 1.764 116.443 114.554 0.208 0.000 0.907 227 T HA -0.050 4.305 4.350 0.008 0.000 0.740 227 T C -1.186 173.503 174.700 -0.019 0.000 0.983 227 T CA -0.487 61.675 62.100 0.105 0.000 3.906 227 T CB -1.283 67.572 68.868 -0.022 0.000 2.218 227 T HN 0.165 nan 8.240 nan 0.000 0.403 228 F N 2.451 122.264 119.950 -0.228 0.000 2.540 228 F HA 0.608 5.140 4.527 0.008 0.000 0.317 228 F C 0.025 175.624 175.800 -0.335 0.000 1.104 228 F CA -1.561 56.368 58.000 -0.117 0.000 0.913 228 F CB 1.120 39.992 39.000 -0.213 0.000 1.170 228 F HN 0.510 nan 8.300 nan 0.000 0.450 229 Y N 2.540 122.832 120.300 -0.013 0.000 2.793 229 Y HA 0.431 4.986 4.550 0.008 0.000 0.374 229 Y C 0.260 176.025 175.900 -0.226 0.000 1.135 229 Y CA -1.016 57.016 58.100 -0.113 0.000 1.451 229 Y CB -0.390 38.062 38.460 -0.012 0.000 1.541 229 Y HN 0.434 nan 8.280 nan 0.000 0.546 230 M N 1.471 120.845 119.600 -0.376 0.000 2.226 230 M HA 0.139 4.624 4.480 0.008 0.000 0.324 230 M C 0.143 176.140 176.300 -0.506 0.000 1.112 230 M CA 0.486 55.519 55.300 -0.445 0.000 1.176 230 M CB 0.494 32.739 32.600 -0.590 0.000 1.430 230 M HN 0.344 nan 8.290 nan 0.000 0.462 231 N N 1.145 119.730 118.700 -0.192 0.000 2.519 231 N HA 0.399 5.144 4.740 0.008 0.000 0.291 231 N C -2.085 173.464 175.510 0.065 0.000 1.107 231 N CA -0.395 52.624 53.050 -0.051 0.000 0.904 231 N CB 1.424 39.914 38.487 0.005 0.000 1.500 231 N HN 0.404 nan 8.380 nan 0.000 0.510 232 V N 1.980 121.984 119.914 0.150 0.000 2.427 232 V HA 0.479 4.604 4.120 0.008 0.000 0.286 232 V C 0.496 176.661 176.094 0.118 0.000 1.034 232 V CA -0.792 61.598 62.300 0.151 0.000 0.893 232 V CB 1.418 33.359 31.823 0.197 0.000 0.982 232 V HN 0.611 nan 8.190 nan 0.000 0.452 233 E N 2.424 122.679 120.200 0.093 0.000 2.179 233 E HA 0.511 4.866 4.350 0.008 0.000 0.275 233 E C -0.299 176.341 176.600 0.067 0.000 0.945 233 E CA -0.441 56.003 56.400 0.074 0.000 0.792 233 E CB 1.543 31.282 29.700 0.064 0.000 1.125 233 E HN 0.856 nan 8.360 nan 0.000 0.397 234 S N 3.042 118.777 115.700 0.058 0.000 2.457 234 S HA 0.148 4.623 4.470 0.008 0.000 0.289 234 S C 0.935 175.562 174.600 0.045 0.000 1.163 234 S CA -0.842 57.389 58.200 0.051 0.000 1.078 234 S CB 1.541 64.767 63.200 0.043 0.000 0.987 234 S HN 0.397 nan 8.310 nan 0.000 0.482 235 V N 3.920 123.862 119.914 0.047 0.000 2.295 235 V HA 0.132 4.257 4.120 0.008 0.000 0.246 235 V C 2.194 178.310 176.094 0.037 0.000 1.049 235 V CA 2.328 64.653 62.300 0.043 0.000 1.024 235 V CB -1.218 30.633 31.823 0.047 0.000 0.648 235 V HN 1.286 nan 8.190 nan 0.000 0.447 236 G N -1.414 107.408 108.800 0.037 0.000 2.672 236 G HA2 -0.202 3.763 3.960 0.008 0.000 0.197 236 G HA3 -0.202 3.763 3.960 0.008 0.000 0.197 236 G C 1.021 175.940 174.900 0.032 0.000 0.995 236 G CA 0.630 45.749 45.100 0.033 0.000 0.754 236 G HN 0.544 nan 8.290 nan 0.000 0.505 237 S N -0.244 115.478 115.700 0.035 0.000 2.423 237 S HA 0.316 4.791 4.470 0.008 0.000 0.231 237 S C 0.877 175.493 174.600 0.026 0.000 1.014 237 S CA 0.842 59.062 58.200 0.033 0.000 0.965 237 S CB 0.265 63.490 63.200 0.042 0.000 0.785 237 S HN 0.477 nan 8.310 nan 0.000 0.495 238 I N 2.276 122.863 120.570 0.028 0.000 2.465 238 I HA 0.422 4.597 4.170 0.008 0.000 0.291 238 I C -2.713 173.417 176.117 0.022 0.000 1.014 238 I CA -2.857 58.455 61.300 0.020 0.000 1.093 238 I CB 2.181 40.193 38.000 0.019 0.000 1.267 238 I HN -0.122 nan 8.210 nan 0.000 0.431 239 P HA -0.052 nan 4.420 nan 0.000 0.269 239 P C 1.116 178.426 177.300 0.017 0.000 1.205 239 P CA -0.203 62.907 63.100 0.016 0.000 0.780 239 P CB 0.374 32.080 31.700 0.009 0.000 0.858 240 V N 1.103 121.029 119.914 0.021 0.000 2.223 240 V HA -0.378 3.747 4.120 0.008 0.000 0.253 240 V C 2.044 178.143 176.094 0.008 0.000 1.061 240 V CA 2.550 64.865 62.300 0.025 0.000 1.035 240 V CB -1.880 29.961 31.823 0.030 0.000 0.653 240 V HN 0.671 nan 8.190 nan 0.000 0.454 241 D N -0.124 120.269 120.400 -0.011 0.000 2.126 241 D HA -0.319 4.326 4.640 0.008 0.000 0.190 241 D C 2.029 178.308 176.300 -0.034 0.000 1.001 241 D CA 2.205 56.182 54.000 -0.039 0.000 0.841 241 D CB -0.689 40.084 40.800 -0.046 0.000 0.949 241 D HN 0.548 nan 8.370 nan 0.000 0.446 242 Q N 0.511 120.300 119.800 -0.018 0.000 2.152 242 Q HA -0.110 4.235 4.340 0.008 0.000 0.206 242 Q C 2.802 178.797 176.000 -0.008 0.000 0.985 242 Q CA 1.005 56.799 55.803 -0.015 0.000 0.863 242 Q CB -0.662 28.072 28.738 -0.008 0.000 0.904 242 Q HN 0.417 nan 8.270 nan 0.000 0.422 243 V N 0.693 120.610 119.914 0.005 0.000 2.231 243 V HA -0.223 3.901 4.120 0.008 0.000 0.248 243 V C 2.421 178.521 176.094 0.010 0.000 1.054 243 V CA 1.991 64.302 62.300 0.018 0.000 1.015 243 V CB -1.236 30.610 31.823 0.038 0.000 0.638 243 V HN 0.327 nan 8.190 nan 0.000 0.444 244 V N -0.687 119.225 119.914 -0.003 0.000 2.970 244 V HA -0.076 4.049 4.120 0.008 0.000 0.260 244 V C 1.998 178.060 176.094 -0.054 0.000 1.100 244 V CA 1.797 64.081 62.300 -0.027 0.000 1.122 244 V CB 0.222 32.005 31.823 -0.066 0.000 0.721 244 V HN 0.323 nan 8.190 nan 0.000 0.483 245 V N 0.235 120.121 119.914 -0.048 0.000 2.492 245 V HA 0.037 4.162 4.120 0.008 0.000 0.241 245 V C 2.686 178.762 176.094 -0.030 0.000 1.041 245 V CA 1.860 64.131 62.300 -0.048 0.000 1.057 245 V CB -0.676 31.118 31.823 -0.049 0.000 0.711 245 V HN 0.409 nan 8.190 nan 0.000 0.468 246 R N 0.329 120.818 120.500 -0.019 0.000 2.148 246 R HA -0.048 4.297 4.340 0.008 0.000 0.227 246 R C 2.316 178.613 176.300 -0.005 0.000 1.103 246 R CA 1.181 57.274 56.100 -0.011 0.000 0.983 246 R CB -0.663 29.632 30.300 -0.007 0.000 0.874 246 R HN 0.600 nan 8.270 nan 0.000 0.451 247 G N 1.530 110.329 108.800 -0.001 0.000 2.639 247 G HA2 -0.283 3.682 3.960 0.008 0.000 0.216 247 G HA3 -0.283 3.682 3.960 0.008 0.000 0.216 247 G C 1.347 176.245 174.900 -0.002 0.000 1.267 247 G CA 0.983 46.087 45.100 0.007 0.000 0.801 247 G HN 0.193 nan 8.290 nan 0.000 0.592 248 I N 0.897 121.458 120.570 -0.015 0.000 2.290 248 I HA -0.256 3.919 4.170 0.008 0.000 0.253 248 I C 2.410 178.516 176.117 -0.018 0.000 1.112 248 I CA 1.535 62.821 61.300 -0.023 0.000 1.377 248 I CB -0.242 37.734 38.000 -0.040 0.000 1.060 248 I HN 0.162 nan 8.210 nan 0.000 0.428 249 D N 0.520 120.911 120.400 -0.016 0.000 2.084 249 D HA -0.125 4.520 4.640 0.008 0.000 0.196 249 D C 2.169 178.466 176.300 -0.005 0.000 0.985 249 D CA 1.953 55.945 54.000 -0.012 0.000 0.826 249 D CB -0.018 40.775 40.800 -0.013 0.000 0.978 249 D HN 0.268 nan 8.370 nan 0.000 0.456 250 T N 1.313 115.868 114.554 0.000 0.000 2.857 250 T HA -0.113 4.242 4.350 0.008 0.000 0.266 250 T C 1.913 176.616 174.700 0.006 0.000 1.048 250 T CA 0.356 62.460 62.100 0.006 0.000 1.139 250 T CB -0.253 68.622 68.868 0.013 0.000 0.874 250 T HN 0.028 nan 8.240 nan 0.000 0.455 251 L N 1.645 122.870 121.223 0.005 0.000 1.978 251 L HA -0.196 4.149 4.340 0.008 0.000 0.218 251 L C 2.637 179.506 176.870 -0.001 0.000 1.075 251 L CA 2.000 56.843 54.840 0.003 0.000 0.767 251 L CB -1.079 40.980 42.059 0.000 0.000 0.890 251 L HN 0.285 nan 8.230 nan 0.000 0.434 252 Q N -0.827 118.970 119.800 -0.005 0.000 2.096 252 Q HA -0.264 4.081 4.340 0.008 0.000 0.204 252 Q C 2.246 178.244 176.000 -0.004 0.000 0.982 252 Q CA 2.073 57.872 55.803 -0.007 0.000 0.850 252 Q CB -0.064 28.668 28.738 -0.011 0.000 0.901 252 Q HN 0.562 nan 8.270 nan 0.000 0.422 253 K N 0.582 120.981 120.400 -0.002 0.000 1.985 253 K HA -0.198 4.127 4.320 0.008 0.000 0.210 253 K C 2.147 178.747 176.600 0.001 0.000 1.047 253 K CA 1.966 58.254 56.287 0.001 0.000 0.932 253 K CB -0.182 32.320 32.500 0.004 0.000 0.716 253 K HN 0.268 nan 8.250 nan 0.000 0.439 254 K N 0.781 121.182 120.400 0.002 0.000 2.442 254 K HA -0.045 4.280 4.320 0.008 0.000 0.198 254 K C 1.724 178.323 176.600 -0.001 0.000 1.042 254 K CA 0.870 57.157 56.287 -0.000 0.000 0.958 254 K CB -0.051 32.449 32.500 -0.000 0.000 0.766 254 K HN -0.122 nan 8.250 nan 0.000 0.474 255 V N 1.968 121.882 119.914 -0.000 0.000 2.223 255 V HA -0.269 3.856 4.120 0.008 0.000 0.244 255 V C 2.692 178.785 176.094 -0.001 0.000 1.045 255 V CA 2.107 64.406 62.300 -0.001 0.000 1.000 255 V CB -0.891 30.931 31.823 -0.002 0.000 0.635 255 V HN 0.576 nan 8.190 nan 0.000 0.445 256 A N 0.792 123.611 122.820 -0.002 0.000 1.917 256 A HA -0.264 4.061 4.320 0.008 0.000 0.219 256 A C 2.467 180.051 177.584 -0.001 0.000 1.182 256 A CA 2.603 54.639 52.037 -0.001 0.000 0.633 256 A CB -0.988 18.011 19.000 -0.001 0.000 0.819 256 A HN 0.756 nan 8.150 nan 0.000 0.448 257 S N -0.847 114.852 115.700 -0.002 0.000 2.537 257 S HA -0.062 4.413 4.470 0.008 0.000 0.240 257 S C 1.634 176.232 174.600 -0.003 0.000 0.981 257 S CA 1.273 59.471 58.200 -0.003 0.000 0.948 257 S CB -0.577 62.620 63.200 -0.005 0.000 0.759 257 S HN 0.461 nan 8.310 nan 0.000 0.531 258 I N 0.277 120.845 120.570 -0.003 0.000 2.260 258 I HA 0.026 4.201 4.170 0.008 0.000 0.237 258 I C 2.346 178.463 176.117 -0.001 0.000 1.075 258 I CA 0.609 61.908 61.300 -0.002 0.000 1.376 258 I CB -0.299 37.700 38.000 -0.001 0.000 1.107 258 I HN 0.247 nan 8.210 nan 0.000 0.420 259 L N 0.136 121.359 121.223 -0.000 0.000 2.054 259 L HA -0.315 4.030 4.340 0.008 0.000 0.220 259 L C 2.326 179.196 176.870 0.001 0.000 1.081 259 L CA 1.968 56.808 54.840 0.000 0.000 0.780 259 L CB -0.509 41.550 42.059 -0.000 0.000 0.893 259 L HN 0.255 nan 8.230 nan 0.000 0.438 260 L N -1.052 120.171 121.223 0.001 0.000 1.988 260 L HA -0.093 4.252 4.340 0.008 0.000 0.207 260 L C 2.495 179.366 176.870 0.001 0.000 1.071 260 L CA 2.041 56.882 54.840 0.002 0.000 0.744 260 L CB -0.811 41.249 42.059 0.002 0.000 0.893 260 L HN 0.247 nan 8.230 nan 0.000 0.433 261 A N -0.893 121.927 122.820 -0.000 0.000 2.070 261 A HA -0.194 4.131 4.320 0.008 0.000 0.220 261 A C 2.303 179.887 177.584 -0.000 0.000 1.159 261 A CA 1.816 53.852 52.037 -0.001 0.000 0.656 261 A CB -0.960 18.038 19.000 -0.004 0.000 0.800 261 A HN 0.553 nan 8.150 nan 0.000 0.453 262 L N -0.868 120.356 121.223 0.000 0.000 2.093 262 L HA -0.104 4.241 4.340 0.008 0.000 0.208 262 L C 2.427 179.298 176.870 0.003 0.000 1.085 262 L CA 2.100 56.941 54.840 0.001 0.000 0.755 262 L CB -0.304 41.756 42.059 0.001 0.000 0.904 262 L HN 0.350 nan 8.230 nan 0.000 0.435 263 T N -0.706 113.850 114.554 0.003 0.000 2.904 263 T HA -0.154 4.200 4.350 0.008 0.000 0.267 263 T C 1.600 176.303 174.700 0.006 0.000 1.059 263 T CA 1.183 63.286 62.100 0.005 0.000 1.137 263 T CB -0.115 68.756 68.868 0.005 0.000 0.879 263 T HN 0.462 nan 8.240 nan 0.000 0.467 264 Q N -0.147 119.656 119.800 0.005 0.000 2.466 264 Q HA 0.283 4.628 4.340 0.008 0.000 0.210 264 Q C 1.747 177.750 176.000 0.006 0.000 0.961 264 Q CA 0.345 56.152 55.803 0.007 0.000 0.953 264 Q CB -0.038 28.703 28.738 0.005 0.000 1.011 264 Q HN 0.444 nan 8.270 nan 0.000 0.516 265 M N -0.708 118.895 119.600 0.005 0.000 2.379 265 M HA 0.009 4.494 4.480 0.008 0.000 0.265 265 M C 0.134 176.437 176.300 0.006 0.000 1.095 265 M CA 0.360 55.662 55.300 0.003 0.000 1.075 265 M CB 0.714 33.315 32.600 0.001 0.000 1.443 265 M HN 0.044 nan 8.290 nan 0.000 0.519 266 D N 0.727 121.131 120.400 0.008 0.000 2.077 266 D HA -0.204 4.441 4.640 0.008 0.000 0.196 266 D C 1.387 177.696 176.300 0.015 0.000 0.986 266 D CA 1.268 55.274 54.000 0.010 0.000 0.829 266 D CB -0.194 40.612 40.800 0.009 0.000 0.983 266 D HN 0.365 nan 8.370 nan 0.000 0.453 267 Q N 0.054 119.865 119.800 0.017 0.000 2.387 267 Q HA -0.047 4.298 4.340 0.008 0.000 0.211 267 Q C 0.377 176.394 176.000 0.029 0.000 0.952 267 Q CA 0.292 56.110 55.803 0.024 0.000 0.957 267 Q CB 0.206 28.958 28.738 0.023 0.000 1.002 267 Q HN 0.120 nan 8.270 nan 0.000 0.502 268 D N -0.454 119.958 120.400 0.020 0.000 2.290 268 D HA -0.021 4.624 4.640 0.008 0.000 0.224 268 D C 1.313 177.620 176.300 0.011 0.000 0.967 268 D CA 0.960 54.969 54.000 0.014 0.000 0.893 268 D CB 0.459 41.262 40.800 0.004 0.000 1.037 268 D HN -0.001 nan 8.370 nan 0.000 0.477 269 K N -0.428 119.977 120.400 0.008 0.000 2.063 269 K HA 0.104 4.429 4.320 0.008 0.000 0.204 269 K C 1.996 178.609 176.600 0.023 0.000 1.039 269 K CA 0.571 56.859 56.287 0.003 0.000 0.957 269 K CB -0.188 32.311 32.500 -0.002 0.000 0.764 269 K HN -0.065 nan 8.250 nan 0.000 0.447 270 V N 2.322 122.253 119.914 0.027 0.000 2.546 270 V HA -0.279 3.846 4.120 0.008 0.000 0.254 270 V C 1.952 178.081 176.094 0.060 0.000 1.076 270 V CA 1.775 64.097 62.300 0.037 0.000 1.087 270 V CB -0.704 31.135 31.823 0.027 0.000 0.674 270 V HN 0.361 nan 8.190 nan 0.000 0.470 271 N N -1.079 117.664 118.700 0.071 0.000 2.131 271 N HA 0.060 4.805 4.740 0.008 0.000 0.190 271 N C 0.257 175.899 175.510 0.221 0.000 1.055 271 N CA 1.232 54.347 53.050 0.108 0.000 0.853 271 N CB 0.259 38.802 38.487 0.093 0.000 1.035 271 N HN 0.471 nan 8.380 nan 0.000 0.440 272 F N 0.000 119.951 119.950 0.001 0.000 2.286 272 F HA 0.000 4.532 4.527 0.009 0.000 0.279 272 F CA 0.000 58.001 58.000 0.001 0.000 1.383 272 F CB 0.000 39.001 39.000 0.001 0.000 1.145 272 F HN 0.000 nan 8.300 nan 0.000 0.574