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 1vgg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.016 0.000 1.382 2 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 L N 3.100 124.313 121.223 -0.016 0.000 2.309 3 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 3 L C -0.178 176.680 176.870 -0.021 0.000 1.036 3 L CA -0.628 54.200 54.840 -0.020 0.000 0.806 3 L CB 1.412 43.459 42.059 -0.019 0.000 1.220 3 L HN 0.408 nan 8.230 nan 0.000 0.429 4 K N 2.651 123.035 120.400 -0.026 0.000 2.443 4 K HA 0.616 4.936 4.320 -0.000 0.000 0.251 4 K C -1.618 174.963 176.600 -0.031 0.000 0.972 4 K CA -0.961 55.311 56.287 -0.025 0.000 0.833 4 K CB 2.948 35.433 32.500 -0.025 0.000 1.317 4 K HN 0.189 nan 8.250 nan 0.000 0.441 5 L N 3.115 124.322 121.223 -0.026 0.000 2.319 5 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 5 L C -1.395 175.458 176.870 -0.028 0.000 1.005 5 L CA -0.299 54.523 54.840 -0.030 0.000 0.828 5 L CB 0.951 42.997 42.059 -0.021 0.000 1.227 5 L HN 0.531 nan 8.230 nan 0.000 0.415 6 I N 7.269 127.817 120.570 -0.037 0.000 2.354 6 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 6 I C -2.187 173.912 176.117 -0.031 0.000 1.007 6 I CA -1.836 59.445 61.300 -0.032 0.000 1.167 6 I CB 1.533 39.510 38.000 -0.038 0.000 1.320 6 I HN 0.448 nan 8.210 nan 0.000 0.458 7 P HA 0.178 nan 4.420 nan 0.000 0.275 7 P C -0.565 176.727 177.300 -0.012 0.000 1.227 7 P CA -0.222 62.869 63.100 -0.015 0.000 0.781 7 P CB 0.654 32.354 31.700 -0.001 0.000 0.906 8 I N 2.393 122.955 120.570 -0.013 0.000 2.365 8 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 8 I C 0.943 177.064 176.117 0.006 0.000 1.004 8 I CA -0.286 61.011 61.300 -0.006 0.000 1.311 8 I CB 0.408 38.403 38.000 -0.009 0.000 1.401 8 I HN 0.424 nan 8.210 nan 0.000 0.491 9 E N 7.718 127.926 120.200 0.012 0.000 2.152 9 E HA 0.328 4.678 4.350 -0.000 0.000 0.285 9 E C -0.808 175.807 176.600 0.025 0.000 1.043 9 E CA -0.439 55.972 56.400 0.018 0.000 0.839 9 E CB 0.657 30.368 29.700 0.018 0.000 1.069 9 E HN 0.650 nan 8.360 nan 0.000 0.399 10 K N 3.259 123.676 120.400 0.029 0.000 2.570 10 K HA 0.407 4.726 4.320 -0.000 0.000 0.256 10 K C -3.010 173.613 176.600 0.039 0.000 0.939 10 K CA -1.536 54.772 56.287 0.035 0.000 0.833 10 K CB 1.091 33.613 32.500 0.037 0.000 1.318 10 K HN 0.140 nan 8.250 nan 0.000 0.433 11 P HA 0.015 nan 4.420 nan 0.000 0.265 11 P C -0.248 177.082 177.300 0.049 0.000 1.187 11 P CA -0.102 63.023 63.100 0.042 0.000 0.766 11 P CB 0.657 32.381 31.700 0.040 0.000 0.820 12 E N 1.465 121.696 120.200 0.052 0.000 2.331 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 12 E C 1.317 177.956 176.600 0.066 0.000 1.008 12 E CA 1.048 57.484 56.400 0.061 0.000 0.843 12 E CB -0.443 29.294 29.700 0.062 0.000 0.761 12 E HN 0.484 nan 8.360 nan 0.000 0.507 13 N N 0.349 119.085 118.700 0.061 0.000 2.336 13 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 13 N C -0.027 175.526 175.510 0.072 0.000 1.113 13 N CA 0.176 53.266 53.050 0.067 0.000 0.858 13 N CB 0.304 38.823 38.487 0.054 0.000 0.970 13 N HN 0.133 nan 8.380 nan 0.000 0.471 14 L N 0.262 121.526 121.223 0.069 0.000 2.322 14 L HA 0.422 4.762 4.340 -0.000 0.000 0.269 14 L C 0.028 176.949 176.870 0.083 0.000 1.012 14 L CA -0.859 54.025 54.840 0.073 0.000 0.815 14 L CB 1.354 43.452 42.059 0.065 0.000 1.295 14 L HN -0.036 nan 8.230 nan 0.000 0.438 15 N N 0.455 119.211 118.700 0.092 0.000 2.430 15 N HA 0.634 5.374 4.740 -0.000 0.000 0.298 15 N C -1.111 174.449 175.510 0.084 0.000 1.130 15 N CA -0.296 52.813 53.050 0.098 0.000 0.894 15 N CB 2.965 41.531 38.487 0.132 0.000 1.209 15 N HN 0.355 nan 8.380 nan 0.000 0.503 16 V N -1.191 118.765 119.914 0.071 0.000 2.962 16 V HA 0.694 4.814 4.120 -0.000 0.000 0.313 16 V C -0.559 175.569 176.094 0.057 0.000 1.099 16 V CA -0.850 61.489 62.300 0.065 0.000 0.971 16 V CB 2.081 33.933 31.823 0.049 0.000 1.028 16 V HN 0.492 nan 8.190 nan 0.000 0.430 17 I N 3.411 124.019 120.570 0.062 0.000 2.468 17 I HA 0.511 4.681 4.170 -0.000 0.000 0.285 17 I C -1.250 174.864 176.117 -0.005 0.000 1.039 17 I CA -0.488 60.843 61.300 0.051 0.000 1.074 17 I CB 1.893 39.952 38.000 0.099 0.000 1.228 17 I HN 0.569 nan 8.210 nan 0.000 0.436 18 L N 6.580 127.756 121.223 -0.080 0.000 2.313 18 L HA 0.943 5.283 4.340 -0.000 0.000 0.283 18 L C -0.073 176.593 176.870 -0.340 0.000 1.013 18 L CA 0.318 55.050 54.840 -0.179 0.000 0.816 18 L CB 1.492 43.537 42.059 -0.024 0.000 1.236 18 L HN 0.666 nan 8.230 nan 0.000 0.419 19 G N 2.987 111.211 108.800 -0.960 0.000 2.870 19 G HA2 0.512 4.472 3.960 -0.000 0.000 0.299 19 G HA3 0.512 4.472 3.960 -0.000 0.000 0.299 19 G C -1.892 172.612 174.900 -0.660 0.000 1.324 19 G CA -0.498 43.989 45.100 -1.022 0.000 0.808 19 G HN 0.538 nan 8.290 nan 0.000 0.535 20 Q N -0.802 118.848 119.800 -0.250 0.000 2.340 20 Q HA 0.769 5.108 4.340 -0.000 0.000 0.268 20 Q C -0.340 175.900 176.000 0.399 0.000 1.031 20 Q CA -0.144 55.758 55.803 0.164 0.000 0.804 20 Q CB 1.783 30.539 28.738 0.030 0.000 1.286 20 Q HN 1.051 nan 8.270 nan 0.000 0.448 21 A N 2.452 125.560 122.820 0.480 0.000 2.681 21 A HA 0.953 5.273 4.320 -0.000 0.000 0.278 21 A C -1.565 176.102 177.584 0.139 0.000 1.272 21 A CA -0.243 51.963 52.037 0.282 0.000 0.750 21 A CB 1.250 20.271 19.000 0.034 0.000 1.351 21 A HN 0.981 nan 8.150 nan 0.000 0.514 22 H N -2.066 116.880 119.070 -0.207 0.000 3.024 22 H HA 0.553 5.109 4.556 -0.000 0.000 0.324 22 H C -0.945 174.383 175.328 -0.001 0.000 1.347 22 H CA -0.458 55.348 56.048 -0.402 0.000 1.182 22 H CB 0.374 30.027 29.762 -0.181 0.000 1.889 22 H HN 2.011 nan 8.280 nan 0.000 0.528 23 F N 1.481 121.301 119.950 -0.218 0.000 2.135 23 F HA -0.221 4.306 4.527 -0.000 0.000 0.500 23 F C 0.346 176.080 175.800 -0.110 0.000 1.270 23 F CA 0.054 57.949 58.000 -0.176 0.000 1.604 23 F CB -0.613 38.118 39.000 -0.449 0.000 2.638 23 F HN 0.703 nan 8.300 nan 0.000 0.715 24 I N 4.355 124.719 120.570 -0.343 0.000 2.530 24 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 24 I C 2.307 178.069 176.117 -0.592 0.000 1.179 24 I CA 2.218 63.326 61.300 -0.320 0.000 1.440 24 I CB -0.613 37.255 38.000 -0.220 0.000 1.087 24 I HN 0.584 nan 8.210 nan 0.000 0.440 25 K N -0.507 119.259 120.400 -1.057 0.000 2.519 25 K HA -0.128 4.192 4.320 -0.000 0.000 0.196 25 K C 1.785 178.094 176.600 -0.484 0.000 1.041 25 K CA 1.224 57.099 56.287 -0.687 0.000 0.954 25 K CB -0.084 32.039 32.500 -0.630 0.000 0.774 25 K HN 0.342 nan 8.250 nan 0.000 0.480 26 T N 0.157 114.346 114.554 -0.609 0.000 2.699 26 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 26 T C 1.697 176.083 174.700 -0.523 0.000 1.036 26 T CA 1.612 63.297 62.100 -0.692 0.000 1.147 26 T CB -0.119 67.964 68.868 -1.309 0.000 0.862 26 T HN 0.016 nan 8.240 nan 0.000 0.446 27 V N 1.367 121.033 119.914 -0.413 0.000 2.237 27 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 27 V C 2.477 178.498 176.094 -0.121 0.000 1.046 27 V CA 1.768 63.955 62.300 -0.188 0.000 1.007 27 V CB -0.610 31.173 31.823 -0.067 0.000 0.638 27 V HN 0.527 nan 8.190 nan 0.000 0.445 28 E N -0.105 120.003 120.200 -0.152 0.000 2.072 28 E HA -0.224 4.125 4.350 -0.000 0.000 0.191 28 E C 2.015 178.551 176.600 -0.105 0.000 0.985 28 E CA 1.419 57.746 56.400 -0.122 0.000 0.801 28 E CB -0.220 29.394 29.700 -0.143 0.000 0.750 28 E HN 0.587 nan 8.360 nan 0.000 0.452 29 D N 0.776 121.079 120.400 -0.162 0.000 2.097 29 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 29 D C 2.024 178.225 176.300 -0.165 0.000 0.989 29 D CA 0.826 54.732 54.000 -0.156 0.000 0.827 29 D CB -0.170 40.518 40.800 -0.186 0.000 0.966 29 D HN 0.120 nan 8.370 nan 0.000 0.456 30 L N -0.411 120.677 121.223 -0.224 0.000 2.093 30 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 30 L C 2.365 179.113 176.870 -0.203 0.000 1.085 30 L CA 0.974 55.652 54.840 -0.270 0.000 0.755 30 L CB -0.379 41.449 42.059 -0.385 0.000 0.904 30 L HN 0.192 nan 8.230 nan 0.000 0.435 31 H N 0.175 119.148 119.070 -0.163 0.000 2.321 31 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 31 H C 2.186 177.472 175.328 -0.070 0.000 1.087 31 H CA 1.868 57.898 56.048 -0.030 0.000 1.319 31 H CB 0.296 30.125 29.762 0.112 0.000 1.379 31 H HN 0.283 nan 8.280 nan 0.000 0.501 32 E N 0.045 120.330 120.200 0.141 0.000 2.077 32 E HA -0.183 4.166 4.350 -0.000 0.000 0.193 32 E C 2.395 178.977 176.600 -0.030 0.000 0.989 32 E CA 0.681 57.120 56.400 0.065 0.000 0.800 32 E CB -0.124 29.575 29.700 -0.002 0.000 0.746 32 E HN 0.620 nan 8.360 nan 0.000 0.452 33 A N 1.127 123.882 122.820 -0.108 0.000 1.902 33 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 33 A C 2.178 179.640 177.584 -0.203 0.000 1.181 33 A CA 1.095 53.040 52.037 -0.153 0.000 0.623 33 A CB -0.569 18.309 19.000 -0.203 0.000 0.818 33 A HN 0.121 nan 8.150 nan 0.000 0.443 34 L N -0.081 120.949 121.223 -0.322 0.000 2.027 34 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 34 L C 2.624 179.342 176.870 -0.253 0.000 1.074 34 L CA 1.458 56.036 54.840 -0.437 0.000 0.745 34 L CB -0.673 40.788 42.059 -0.996 0.000 0.898 34 L HN 0.429 nan 8.230 nan 0.000 0.433 35 V N -4.807 115.027 119.914 -0.133 0.000 2.809 35 V HA -0.133 3.987 4.120 -0.000 0.000 0.256 35 V C 2.124 178.215 176.094 -0.005 0.000 1.080 35 V CA 1.860 64.153 62.300 -0.011 0.000 1.102 35 V CB -0.910 30.975 31.823 0.104 0.000 0.705 35 V HN 0.346 nan 8.190 nan 0.000 0.475 36 T N 0.824 115.369 114.554 -0.015 0.000 2.942 36 T HA 0.208 4.558 4.350 -0.000 0.000 0.265 36 T C 2.103 176.817 174.700 0.023 0.000 1.062 36 T CA 1.453 63.557 62.100 0.006 0.000 1.139 36 T CB -0.174 68.696 68.868 0.003 0.000 0.883 36 T HN 0.702 nan 8.240 nan 0.000 0.468 37 A N 0.827 123.654 122.820 0.012 0.000 1.929 37 A HA 0.272 4.592 4.320 -0.000 0.000 0.216 37 A C 0.918 178.550 177.584 0.080 0.000 1.176 37 A CA 0.673 52.761 52.037 0.086 0.000 0.628 37 A CB 0.141 19.180 19.000 0.064 0.000 0.816 37 A HN 0.320 nan 8.150 nan 0.000 0.444 38 V N 1.669 121.599 119.914 0.027 0.000 2.569 38 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 38 V C -2.752 173.356 176.094 0.023 0.000 1.044 38 V CA -1.800 60.531 62.300 0.052 0.000 0.874 38 V CB 2.086 33.948 31.823 0.066 0.000 1.002 38 V HN 0.269 nan 8.190 nan 0.000 0.424 39 P HA 0.211 nan 4.420 nan 0.000 0.271 39 P C 0.846 178.182 177.300 0.060 0.000 1.220 39 P CA 1.036 64.167 63.100 0.050 0.000 0.768 39 P CB 1.193 32.929 31.700 0.061 0.000 0.848 40 G N 3.212 112.024 108.800 0.020 0.000 2.155 40 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.257 40 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.257 40 G C 0.216 175.045 174.900 -0.118 0.000 0.983 40 G CA 0.008 45.118 45.100 0.018 0.000 0.676 40 G HN 0.665 nan 8.290 nan 0.000 0.528 41 I N 0.536 120.910 120.570 -0.327 0.000 2.710 41 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 41 I C 0.667 176.440 176.117 -0.573 0.000 1.181 41 I CA -0.188 60.551 61.300 -0.936 0.000 1.430 41 I CB 0.233 37.864 38.000 -0.615 0.000 1.367 41 I HN 0.187 nan 8.210 nan 0.000 0.577 42 R N 8.089 128.130 120.500 -0.765 0.000 2.295 42 R HA 0.561 4.901 4.340 -0.000 0.000 0.324 42 R C -1.237 175.010 176.300 -0.089 0.000 0.968 42 R CA -0.400 55.552 56.100 -0.247 0.000 0.837 42 R CB 1.242 31.552 30.300 0.016 0.000 1.133 42 R HN 0.584 nan 8.270 nan 0.000 0.450 43 F N -1.398 118.436 119.950 -0.194 0.000 2.741 43 F HA 0.753 5.280 4.527 0.000 0.000 0.313 43 F C -0.953 174.787 175.800 -0.100 0.000 1.153 43 F CA -1.284 56.634 58.000 -0.137 0.000 0.931 43 F CB 1.248 40.138 39.000 -0.184 0.000 1.335 43 F HN 0.447 nan 8.300 nan 0.000 0.460 44 G N 1.152 110.011 108.800 0.100 0.000 2.617 44 G HA2 0.651 4.611 3.960 -0.000 0.000 0.306 44 G HA3 0.651 4.611 3.960 -0.000 0.000 0.306 44 G C -2.685 172.371 174.900 0.260 0.000 1.360 44 G CA -0.960 44.166 45.100 0.043 0.000 0.983 44 G HN 0.989 nan 8.290 nan 0.000 0.496 45 L N 1.882 123.255 121.223 0.250 0.000 2.386 45 L HA 0.944 5.283 4.340 -0.000 0.000 0.271 45 L C -0.295 176.699 176.870 0.207 0.000 0.993 45 L CA -0.703 54.295 54.840 0.262 0.000 0.819 45 L CB 1.966 44.202 42.059 0.294 0.000 1.294 45 L HN 0.902 nan 8.230 nan 0.000 0.414 46 A N 4.425 127.382 122.820 0.230 0.000 2.475 46 A HA 0.803 5.123 4.320 -0.000 0.000 0.301 46 A C -1.826 175.965 177.584 0.345 0.000 1.059 46 A CA -0.436 51.736 52.037 0.225 0.000 0.710 46 A CB 1.123 20.218 19.000 0.158 0.000 1.288 46 A HN 0.800 nan 8.150 nan 0.000 0.408 47 F N 1.696 121.725 119.950 0.131 0.000 2.561 47 F HA 0.581 5.108 4.527 0.000 0.000 0.313 47 F C -0.029 175.851 175.800 0.133 0.000 1.126 47 F CA -0.300 57.794 58.000 0.158 0.000 0.918 47 F CB 2.055 41.117 39.000 0.104 0.000 1.199 47 F HN 0.443 nan 8.300 nan 0.000 0.444 48 S N 5.236 120.695 115.700 -0.401 0.000 2.485 48 S HA 0.095 4.565 4.470 -0.000 0.000 0.312 48 S C -0.231 173.985 174.600 -0.640 0.000 1.102 48 S CA -0.460 57.510 58.200 -0.384 0.000 1.066 48 S CB -0.207 62.901 63.200 -0.153 0.000 1.102 48 S HN 0.771 nan 8.310 nan 0.000 0.519 49 E N 3.355 123.253 120.200 -0.504 0.000 2.415 49 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 49 E C 0.530 177.016 176.600 -0.189 0.000 0.995 49 E CA -0.095 56.123 56.400 -0.303 0.000 0.915 49 E CB 0.530 30.174 29.700 -0.094 0.000 0.951 49 E HN 0.695 nan 8.360 nan 0.000 0.449 50 A N 3.731 126.443 122.820 -0.179 0.000 2.430 50 A HA 0.169 4.489 4.320 -0.000 0.000 0.243 50 A C 0.028 177.528 177.584 -0.140 0.000 1.254 50 A CA 0.366 52.268 52.037 -0.224 0.000 0.914 50 A CB 0.166 18.887 19.000 -0.466 0.000 0.998 50 A HN 0.549 nan 8.150 nan 0.000 0.515 51 S N -3.458 112.204 115.700 -0.063 0.000 2.705 51 S HA 0.752 5.222 4.470 -0.000 0.000 0.280 51 S C 0.729 175.333 174.600 0.007 0.000 1.174 51 S CA 0.179 58.367 58.200 -0.020 0.000 0.823 51 S CB 0.707 63.912 63.200 0.009 0.000 1.162 51 S HN 1.934 nan 8.310 nan 0.000 0.487 52 G N 1.868 110.678 108.800 0.016 0.000 2.591 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.298 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.298 52 G C 0.531 175.436 174.900 0.009 0.000 1.195 52 G CA 0.523 45.636 45.100 0.021 0.000 0.989 52 G HN 0.821 nan 8.290 nan 0.000 0.551 53 K N 1.517 121.924 120.400 0.011 0.000 2.362 53 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 53 K C 1.289 177.885 176.600 -0.008 0.000 1.046 53 K CA 0.894 57.183 56.287 0.003 0.000 0.952 53 K CB -0.101 32.404 32.500 0.007 0.000 0.753 53 K HN 0.649 nan 8.250 nan 0.000 0.466 54 R N 0.540 121.031 120.500 -0.015 0.000 3.333 54 R HA -0.157 4.183 4.340 -0.000 0.000 0.256 54 R C -0.692 175.586 176.300 -0.037 0.000 1.010 54 R CA 0.202 56.280 56.100 -0.037 0.000 0.680 54 R CB -2.203 28.074 30.300 -0.037 0.000 1.102 54 R HN 0.137 nan 8.270 nan 0.000 0.440 55 L N 0.010 121.216 121.223 -0.029 0.000 2.322 55 L HA 0.433 4.772 4.340 -0.000 0.000 0.279 55 L C 0.758 177.611 176.870 -0.030 0.000 1.036 55 L CA -1.140 53.688 54.840 -0.020 0.000 0.807 55 L CB 1.673 43.731 42.059 -0.001 0.000 1.226 55 L HN -0.164 nan 8.230 nan 0.000 0.433 56 V N 3.855 123.758 119.914 -0.017 0.000 2.521 56 V HA 0.169 4.288 4.120 -0.000 0.000 0.286 56 V C 0.350 176.466 176.094 0.037 0.000 1.034 56 V CA -0.365 61.933 62.300 -0.003 0.000 1.045 56 V CB 0.488 32.318 31.823 0.012 0.000 0.974 56 V HN 0.596 nan 8.190 nan 0.000 0.480 57 R N 5.201 125.750 120.500 0.082 0.000 2.540 57 R HA 0.684 5.024 4.340 -0.000 0.000 0.287 57 R C -0.178 176.205 176.300 0.139 0.000 0.980 57 R CA -0.635 55.538 56.100 0.122 0.000 0.966 57 R CB 1.741 32.161 30.300 0.201 0.000 1.106 57 R HN 0.867 nan 8.270 nan 0.000 0.480 58 R N -0.966 119.596 120.500 0.103 0.000 2.771 58 R HA 0.748 5.088 4.340 -0.000 0.000 0.274 58 R C -0.897 175.460 176.300 0.096 0.000 0.987 58 R CA -0.898 55.263 56.100 0.102 0.000 0.908 58 R CB 2.056 32.397 30.300 0.070 0.000 1.213 58 R HN 0.520 nan 8.270 nan 0.000 0.468 59 S N -0.317 115.460 115.700 0.128 0.000 2.565 59 S HA 0.829 5.299 4.470 -0.000 0.000 0.274 59 S C -1.361 173.334 174.600 0.158 0.000 1.144 59 S CA 0.092 58.398 58.200 0.177 0.000 0.849 59 S CB 1.873 65.233 63.200 0.265 0.000 1.103 59 S HN 1.193 nan 8.310 nan 0.000 0.455 60 G N 0.519 109.348 108.800 0.048 0.000 2.320 60 G HA2 0.400 4.360 3.960 -0.000 0.000 0.296 60 G HA3 0.400 4.360 3.960 -0.000 0.000 0.296 60 G C 0.012 174.586 174.900 -0.543 0.000 1.306 60 G CA 0.320 45.085 45.100 -0.559 0.000 0.836 60 G HN 1.201 nan 8.290 nan 0.000 0.517 61 T N -2.868 111.133 114.554 -0.923 0.000 3.044 61 T HA 0.366 4.716 4.350 -0.000 0.000 0.260 61 T C -0.019 174.494 174.700 -0.312 0.000 1.019 61 T CA 0.762 62.565 62.100 -0.496 0.000 0.921 61 T CB 0.508 69.073 68.868 -0.505 0.000 1.053 61 T HN 0.505 nan 8.240 nan 0.000 0.533 62 D N 0.756 120.969 120.400 -0.312 0.000 2.575 62 D HA 0.203 4.843 4.640 -0.000 0.000 0.250 62 D C 0.473 176.699 176.300 -0.123 0.000 1.279 62 D CA -0.182 53.719 54.000 -0.164 0.000 0.925 62 D CB 2.436 43.162 40.800 -0.124 0.000 1.261 62 D HN -0.021 nan 8.370 nan 0.000 0.567 63 E N 3.266 123.419 120.200 -0.080 0.000 2.118 63 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 63 E C 1.701 178.281 176.600 -0.033 0.000 0.992 63 E CA 1.927 58.295 56.400 -0.052 0.000 0.804 63 E CB -0.012 29.667 29.700 -0.035 0.000 0.741 63 E HN 0.547 nan 8.360 nan 0.000 0.458 64 A N 0.319 123.123 122.820 -0.026 0.000 1.902 64 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 64 A C 2.302 179.882 177.584 -0.005 0.000 1.181 64 A CA 1.447 53.478 52.037 -0.010 0.000 0.623 64 A CB -0.655 18.343 19.000 -0.003 0.000 0.818 64 A HN 0.342 nan 8.150 nan 0.000 0.443 65 L N -0.662 120.552 121.223 -0.016 0.000 2.093 65 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 65 L C 2.479 179.352 176.870 0.005 0.000 1.085 65 L CA 0.800 55.640 54.840 -0.000 0.000 0.755 65 L CB -0.636 41.417 42.059 -0.010 0.000 0.904 65 L HN 0.225 nan 8.230 nan 0.000 0.435 66 V N 0.149 120.049 119.914 -0.024 0.000 2.295 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 66 V C 2.376 178.482 176.094 0.020 0.000 1.049 66 V CA 1.820 64.119 62.300 -0.002 0.000 1.024 66 V CB -0.467 31.341 31.823 -0.026 0.000 0.648 66 V HN 0.465 nan 8.190 nan 0.000 0.447 67 E N -0.255 119.951 120.200 0.010 0.000 2.110 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 67 E C 2.107 178.721 176.600 0.023 0.000 0.988 67 E CA 1.215 57.624 56.400 0.016 0.000 0.804 67 E CB -0.205 29.500 29.700 0.008 0.000 0.745 67 E HN 0.417 nan 8.360 nan 0.000 0.458 68 L N 0.928 122.166 121.223 0.025 0.000 2.093 68 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 68 L C 2.188 179.082 176.870 0.041 0.000 1.085 68 L CA 1.790 56.648 54.840 0.031 0.000 0.755 68 L CB -0.538 41.540 42.059 0.032 0.000 0.904 68 L HN 0.019 nan 8.230 nan 0.000 0.435 69 A N -1.136 121.717 122.820 0.054 0.000 1.902 69 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 69 A C 2.254 179.879 177.584 0.068 0.000 1.181 69 A CA 2.023 54.105 52.037 0.075 0.000 0.623 69 A CB -1.084 17.979 19.000 0.104 0.000 0.818 69 A HN 0.289 nan 8.150 nan 0.000 0.443 70 V N 0.288 120.237 119.914 0.058 0.000 2.295 70 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 70 V C 2.541 178.655 176.094 0.034 0.000 1.049 70 V CA 2.374 64.703 62.300 0.049 0.000 1.024 70 V CB -0.674 31.172 31.823 0.039 0.000 0.648 70 V HN 0.697 nan 8.190 nan 0.000 0.447 71 K N 0.178 120.595 120.400 0.028 0.000 2.032 71 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 71 K C 2.074 178.685 176.600 0.018 0.000 1.048 71 K CA 1.896 58.194 56.287 0.020 0.000 0.927 71 K CB -0.227 32.284 32.500 0.018 0.000 0.712 71 K HN 0.444 nan 8.250 nan 0.000 0.441 72 N N 0.816 119.530 118.700 0.024 0.000 2.166 72 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 72 N C 1.836 177.355 175.510 0.016 0.000 1.019 72 N CA 1.027 54.088 53.050 0.019 0.000 0.856 72 N CB -0.077 38.425 38.487 0.024 0.000 0.993 72 N HN 0.252 nan 8.380 nan 0.000 0.426 73 L N 0.812 122.051 121.223 0.028 0.000 2.201 73 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 73 L C 2.178 179.053 176.870 0.007 0.000 1.105 73 L CA 0.588 55.442 54.840 0.024 0.000 0.775 73 L CB -0.345 41.741 42.059 0.045 0.000 0.913 73 L HN 0.151 nan 8.230 nan 0.000 0.440 74 L N -0.419 120.808 121.223 0.008 0.000 2.156 74 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 74 L C 2.271 179.138 176.870 -0.005 0.000 1.095 74 L CA 0.776 55.616 54.840 -0.000 0.000 0.770 74 L CB -0.430 41.630 42.059 0.003 0.000 0.914 74 L HN 0.352 nan 8.230 nan 0.000 0.439 75 N N 0.009 118.707 118.700 -0.004 0.000 2.171 75 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 75 N C 1.958 177.458 175.510 -0.016 0.000 1.021 75 N CA 1.082 54.127 53.050 -0.009 0.000 0.854 75 N CB -0.129 38.354 38.487 -0.006 0.000 0.994 75 N HN 0.278 nan 8.380 nan 0.000 0.426 76 L N 0.946 122.158 121.223 -0.019 0.000 2.056 76 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 76 L C 0.861 177.713 176.870 -0.031 0.000 1.078 76 L CA 0.639 55.460 54.840 -0.031 0.000 0.749 76 L CB -0.528 41.510 42.059 -0.035 0.000 0.901 76 L HN 0.097 nan 8.230 nan 0.000 0.433 77 A N -0.796 122.010 122.820 -0.024 0.000 2.560 77 A HA -0.231 4.089 4.320 -0.000 0.000 0.299 77 A C 0.114 177.679 177.584 -0.031 0.000 1.484 77 A CA 0.545 52.566 52.037 -0.027 0.000 0.749 77 A CB -2.430 16.555 19.000 -0.025 0.000 1.072 77 A HN 0.431 nan 8.150 nan 0.000 0.426 78 C N 0.276 119.559 119.300 -0.028 0.000 2.319 78 C HA 0.647 5.106 4.460 -0.000 0.000 0.323 78 C C 1.360 176.342 174.990 -0.012 0.000 1.277 78 C CA -0.534 58.471 59.018 -0.022 0.000 1.517 78 C CB 0.648 28.374 27.740 -0.023 0.000 2.206 78 C HN 1.432 nan 8.230 nan 0.000 0.486 79 G N 1.287 110.068 108.800 -0.032 0.000 2.321 79 G HA2 0.255 4.215 3.960 -0.000 0.000 0.237 79 G HA3 0.255 4.215 3.960 -0.000 0.000 0.237 79 G C 0.317 175.251 174.900 0.057 0.000 1.282 79 G CA 0.608 45.667 45.100 -0.067 0.000 0.886 79 G HN 1.126 nan 8.290 nan 0.000 0.528 80 H N -1.423 117.608 119.070 -0.065 0.000 3.211 80 H HA -0.209 4.347 4.556 -0.000 0.000 0.240 80 H C 0.474 175.964 175.328 0.270 0.000 1.148 80 H CA 0.181 56.276 56.048 0.079 0.000 1.160 80 H CB -1.307 28.591 29.762 0.228 0.000 1.232 80 H HN 0.374 nan 8.280 nan 0.000 0.321 81 V N 1.460 121.536 119.914 0.270 0.000 2.686 81 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 81 V C 0.329 176.650 176.094 0.378 0.000 1.057 81 V CA 0.259 62.724 62.300 0.275 0.000 1.012 81 V CB 0.914 32.821 31.823 0.140 0.000 1.006 81 V HN 0.308 nan 8.190 nan 0.000 0.477 82 F N 3.645 123.773 119.950 0.297 0.000 2.577 82 F HA 0.906 5.432 4.527 -0.000 0.000 0.318 82 F C -1.239 174.666 175.800 0.175 0.000 1.065 82 F CA -1.593 56.572 58.000 0.276 0.000 0.929 82 F CB 1.679 40.835 39.000 0.260 0.000 1.237 82 F HN 0.369 nan 8.300 nan 0.000 0.468 83 L N 3.751 125.180 121.223 0.343 0.000 2.438 83 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 83 L C -1.763 175.265 176.870 0.263 0.000 0.972 83 L CA -0.696 54.261 54.840 0.195 0.000 0.831 83 L CB 1.808 43.935 42.059 0.113 0.000 1.273 83 L HN 0.745 nan 8.230 nan 0.000 0.405 84 I N 5.471 126.180 120.570 0.231 0.000 2.378 84 I HA 0.484 4.654 4.170 -0.000 0.000 0.291 84 I C -0.753 175.451 176.117 0.144 0.000 0.992 84 I CA -0.899 60.517 61.300 0.193 0.000 1.154 84 I CB 1.973 40.055 38.000 0.137 0.000 1.315 84 I HN 0.268 nan 8.210 nan 0.000 0.448 85 V N 7.508 127.515 119.914 0.154 0.000 2.347 85 V HA 0.375 4.495 4.120 -0.000 0.000 0.280 85 V C 0.083 176.263 176.094 0.142 0.000 1.021 85 V CA -0.534 61.839 62.300 0.121 0.000 0.847 85 V CB 1.427 33.308 31.823 0.097 0.000 0.990 85 V HN 0.476 nan 8.190 nan 0.000 0.444 86 L N 4.432 125.730 121.223 0.125 0.000 2.292 86 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 86 L C 1.191 178.153 176.870 0.153 0.000 1.065 86 L CA -0.132 54.795 54.840 0.145 0.000 0.806 86 L CB 1.109 43.243 42.059 0.126 0.000 1.175 86 L HN 0.746 nan 8.230 nan 0.000 0.431 87 G N 1.526 110.454 108.800 0.214 0.000 2.636 87 G HA2 0.067 4.027 3.960 -0.000 0.000 0.246 87 G HA3 0.067 4.027 3.960 -0.000 0.000 0.246 87 G C -0.227 174.780 174.900 0.178 0.000 1.216 87 G CA -0.441 44.789 45.100 0.216 0.000 0.854 87 G HN 0.721 nan 8.290 nan 0.000 0.572 88 E N -0.508 119.730 120.200 0.064 0.000 2.529 88 E HA 0.307 4.657 4.350 -0.000 0.000 0.259 88 E C 1.401 177.832 176.600 -0.281 0.000 0.966 88 E CA 1.133 57.499 56.400 -0.057 0.000 0.937 88 E CB -0.051 29.633 29.700 -0.026 0.000 0.923 88 E HN 1.040 nan 8.360 nan 0.000 0.468 89 G N 3.551 112.093 108.800 -0.431 0.000 2.175 89 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 89 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 89 G C -0.260 173.866 174.900 -1.289 0.000 0.982 89 G CA 0.039 44.694 45.100 -0.742 0.000 0.641 89 G HN 0.433 nan 8.290 nan 0.000 0.527 90 F N 0.697 120.239 119.950 -0.680 0.000 2.444 90 F HA 0.751 5.278 4.527 -0.001 0.000 0.342 90 F C 0.226 175.660 175.800 -0.610 0.000 1.121 90 F CA -1.421 56.263 58.000 -0.527 0.000 0.997 90 F CB 1.173 40.061 39.000 -0.187 0.000 1.130 90 F HN 0.078 nan 8.300 nan 0.000 0.454 91 Y N 2.772 123.197 120.300 0.208 0.000 2.509 91 Y HA 0.386 4.936 4.550 -0.000 0.000 0.341 91 Y C -1.740 174.221 175.900 0.101 0.000 1.038 91 Y CA -2.357 55.819 58.100 0.127 0.000 1.089 91 Y CB 1.002 39.518 38.460 0.093 0.000 1.241 91 Y HN 0.348 nan 8.280 nan 0.000 0.468 92 P HA -0.211 nan 4.420 nan 0.000 0.216 92 P C 1.495 178.866 177.300 0.119 0.000 1.150 92 P CA 1.840 65.016 63.100 0.127 0.000 0.837 92 P CB 0.055 31.812 31.700 0.094 0.000 0.786 93 I N -3.113 117.535 120.570 0.131 0.000 2.454 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 93 I C 1.350 177.570 176.117 0.171 0.000 1.156 93 I CA 1.817 63.178 61.300 0.103 0.000 1.433 93 I CB -1.126 36.888 38.000 0.023 0.000 1.082 93 I HN -0.066 nan 8.210 nan 0.000 0.432 94 N N 1.224 120.053 118.700 0.216 0.000 2.331 94 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 94 N C 1.590 177.243 175.510 0.238 0.000 1.019 94 N CA 1.461 54.654 53.050 0.239 0.000 0.881 94 N CB 0.197 38.834 38.487 0.251 0.000 0.972 94 N HN 0.538 nan 8.380 nan 0.000 0.435 95 V N -3.113 116.859 119.914 0.097 0.000 3.451 95 V HA 0.266 4.386 4.120 -0.000 0.000 0.288 95 V C 1.398 177.330 176.094 -0.269 0.000 1.502 95 V CA -0.040 62.172 62.300 -0.146 0.000 1.026 95 V CB -0.439 31.287 31.823 -0.163 0.000 0.840 95 V HN 0.101 nan 8.190 nan 0.000 0.437 96 L N 1.657 122.839 121.223 -0.070 0.000 2.127 96 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 96 L C 2.837 179.654 176.870 -0.088 0.000 1.089 96 L CA 2.654 57.462 54.840 -0.054 0.000 0.757 96 L CB -0.686 41.386 42.059 0.022 0.000 0.899 96 L HN 0.760 nan 8.230 nan 0.000 0.434 97 H N -1.428 117.637 119.070 -0.007 0.000 2.352 97 H HA -0.104 4.452 4.556 0.000 0.000 0.299 97 H C 2.089 177.401 175.328 -0.027 0.000 1.097 97 H CA 1.237 57.277 56.048 -0.013 0.000 1.311 97 H CB -0.463 29.295 29.762 -0.008 0.000 1.377 97 H HN 0.244 nan 8.280 nan 0.000 0.504 98 A N 1.112 123.469 122.820 -0.771 0.000 1.968 98 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 98 A C 2.546 179.973 177.584 -0.261 0.000 1.169 98 A CA 1.209 52.984 52.037 -0.437 0.000 0.638 98 A CB -0.659 18.023 19.000 -0.531 0.000 0.812 98 A HN 0.323 nan 8.150 nan 0.000 0.446 99 V N 0.301 120.068 119.914 -0.246 0.000 2.307 99 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 99 V C 2.377 178.413 176.094 -0.097 0.000 1.045 99 V CA 2.253 64.453 62.300 -0.166 0.000 1.024 99 V CB -0.695 31.083 31.823 -0.076 0.000 0.651 99 V HN 0.524 nan 8.190 nan 0.000 0.449 100 K N 0.670 121.035 120.400 -0.059 0.000 2.103 100 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 100 K C 2.094 178.677 176.600 -0.029 0.000 1.048 100 K CA 1.574 57.848 56.287 -0.023 0.000 0.930 100 K CB -0.372 32.126 32.500 -0.003 0.000 0.716 100 K HN 0.474 nan 8.250 nan 0.000 0.444 101 A N 0.798 123.594 122.820 -0.040 0.000 2.208 101 A HA -0.033 4.287 4.320 -0.000 0.000 0.209 101 A C 0.902 178.456 177.584 -0.050 0.000 1.161 101 A CA -0.039 51.981 52.037 -0.029 0.000 0.782 101 A CB -0.439 18.558 19.000 -0.005 0.000 0.816 101 A HN 0.461 nan 8.150 nan 0.000 0.477 102 C N 1.170 120.418 119.300 -0.088 0.000 2.633 102 C HA 0.285 4.745 4.460 -0.000 0.000 0.415 102 C C -0.767 174.179 174.990 -0.074 0.000 1.393 102 C CA -1.153 57.797 59.018 -0.113 0.000 1.700 102 C CB 0.108 27.731 27.740 -0.196 0.000 2.541 102 C HN 0.412 nan 8.230 nan 0.000 0.603 103 P HA -0.083 nan 4.420 nan 0.000 0.221 103 P C 0.929 178.256 177.300 0.044 0.000 1.145 103 P CA 1.402 64.501 63.100 -0.001 0.000 0.795 103 P CB 0.165 31.866 31.700 0.003 0.000 0.775 104 E N -1.475 118.700 120.200 -0.042 0.000 2.318 104 E HA 0.021 4.370 4.350 -0.000 0.000 0.193 104 E C 0.306 176.931 176.600 0.042 0.000 0.998 104 E CA 0.117 56.476 56.400 -0.069 0.000 0.859 104 E CB -0.192 29.322 29.700 -0.310 0.000 0.812 104 E HN -0.001 nan 8.360 nan 0.000 0.492 105 V N 1.487 121.376 119.914 -0.041 0.000 2.508 105 V HA -0.029 4.091 4.120 -0.000 0.000 0.281 105 V C 1.171 177.308 176.094 0.071 0.000 1.041 105 V CA 0.064 62.370 62.300 0.009 0.000 1.016 105 V CB 1.426 33.213 31.823 -0.059 0.000 0.984 105 V HN 0.014 nan 8.190 nan 0.000 0.478 106 V N 5.310 125.285 119.914 0.103 0.000 2.492 106 V HA 0.185 4.305 4.120 -0.000 0.000 0.241 106 V C 0.708 176.798 176.094 -0.007 0.000 1.041 106 V CA 1.215 63.537 62.300 0.037 0.000 1.057 106 V CB -0.306 31.538 31.823 0.035 0.000 0.711 106 V HN 1.042 nan 8.190 nan 0.000 0.468 107 R N -0.669 119.811 120.500 -0.034 0.000 2.728 107 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 107 R C -1.969 174.197 176.300 -0.224 0.000 1.030 107 R CA -0.887 55.135 56.100 -0.130 0.000 0.876 107 R CB 1.320 31.498 30.300 -0.204 0.000 1.259 107 R HN 0.061 nan 8.270 nan 0.000 0.468 108 I N 1.926 122.354 120.570 -0.236 0.000 2.418 108 I HA 0.297 4.466 4.170 -0.000 0.000 0.287 108 I C -0.179 175.777 176.117 -0.269 0.000 1.008 108 I CA -0.905 60.247 61.300 -0.246 0.000 1.104 108 I CB 1.670 39.633 38.000 -0.061 0.000 1.264 108 I HN 0.629 nan 8.210 nan 0.000 0.438 109 Y N 4.511 124.753 120.300 -0.097 0.000 2.243 109 Y HA 0.335 4.885 4.550 0.000 0.000 0.293 109 Y C 1.210 177.073 175.900 -0.062 0.000 1.124 109 Y CA 0.401 58.456 58.100 -0.074 0.000 1.159 109 Y CB 0.101 38.506 38.460 -0.092 0.000 1.008 109 Y HN 0.640 nan 8.280 nan 0.000 0.527 110 A N -0.901 121.970 122.820 0.085 0.000 2.605 110 A HA 0.833 5.153 4.320 -0.000 0.000 0.294 110 A C -1.618 175.976 177.584 0.017 0.000 1.062 110 A CA -0.250 51.809 52.037 0.038 0.000 0.682 110 A CB 0.637 19.655 19.000 0.030 0.000 1.278 110 A HN 0.209 nan 8.150 nan 0.000 0.410 111 A N 0.630 123.459 122.820 0.016 0.000 2.414 111 A HA 0.912 5.232 4.320 -0.000 0.000 0.286 111 A C -0.481 177.118 177.584 0.024 0.000 1.073 111 A CA 0.184 52.237 52.037 0.026 0.000 0.727 111 A CB 1.334 20.351 19.000 0.029 0.000 1.215 111 A HN 2.179 nan 8.150 nan 0.000 0.430 112 T N 0.171 114.745 114.554 0.033 0.000 2.770 112 T HA 0.564 4.914 4.350 -0.000 0.000 0.323 112 T C 0.021 174.748 174.700 0.045 0.000 1.683 112 T CA 0.619 62.736 62.100 0.028 0.000 1.024 112 T CB 1.180 70.048 68.868 0.000 0.000 1.557 112 T HN 1.694 nan 8.240 nan 0.000 0.494 113 A N 1.907 124.756 122.820 0.048 0.000 2.431 113 A HA 0.444 4.764 4.320 -0.000 0.000 0.239 113 A C 0.590 178.203 177.584 0.048 0.000 1.230 113 A CA -0.178 51.898 52.037 0.065 0.000 0.928 113 A CB -0.389 18.666 19.000 0.092 0.000 1.006 113 A HN 0.770 nan 8.150 nan 0.000 0.520 114 N N 0.942 119.654 118.700 0.021 0.000 2.424 114 N HA 0.358 5.097 4.740 -0.000 0.000 0.257 114 N C -2.831 172.662 175.510 -0.029 0.000 1.250 114 N CA -1.406 51.645 53.050 0.001 0.000 0.946 114 N CB 0.252 38.703 38.487 -0.060 0.000 1.175 114 N HN -0.016 nan 8.380 nan 0.000 0.477 115 P HA 0.055 nan 4.420 nan 0.000 0.268 115 P C -1.182 176.039 177.300 -0.130 0.000 1.204 115 P CA 0.091 63.163 63.100 -0.046 0.000 0.768 115 P CB 0.543 32.252 31.700 0.015 0.000 0.842 116 L N 3.756 124.933 121.223 -0.077 0.000 2.408 116 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 116 L C -0.996 175.835 176.870 -0.065 0.000 0.986 116 L CA -0.346 54.443 54.840 -0.086 0.000 0.820 116 L CB 1.774 43.800 42.059 -0.055 0.000 1.303 116 L HN 0.205 nan 8.230 nan 0.000 0.411 117 K N 3.844 124.198 120.400 -0.076 0.000 2.422 117 K HA 0.741 5.061 4.320 -0.000 0.000 0.251 117 K C -1.597 174.960 176.600 -0.071 0.000 0.933 117 K CA -0.906 55.345 56.287 -0.060 0.000 0.798 117 K CB 2.690 35.161 32.500 -0.050 0.000 1.238 117 K HN 0.360 nan 8.250 nan 0.000 0.428 118 V N 2.611 122.481 119.914 -0.074 0.000 2.417 118 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 118 V C -0.204 175.835 176.094 -0.093 0.000 1.024 118 V CA -1.010 61.229 62.300 -0.102 0.000 0.861 118 V CB 1.643 33.391 31.823 -0.125 0.000 0.985 118 V HN 0.469 nan 8.190 nan 0.000 0.436 119 V N 6.216 126.070 119.914 -0.100 0.000 2.432 119 V HA 0.457 4.577 4.120 -0.000 0.000 0.271 119 V C 0.116 176.153 176.094 -0.096 0.000 1.046 119 V CA -0.165 62.087 62.300 -0.080 0.000 0.945 119 V CB 1.382 33.166 31.823 -0.065 0.000 0.992 119 V HN 0.765 nan 8.190 nan 0.000 0.471 120 V N 2.467 122.335 119.914 -0.076 0.000 2.914 120 V HA 1.043 5.162 4.120 -0.000 0.000 0.314 120 V C -0.153 175.910 176.094 -0.051 0.000 1.084 120 V CA -0.910 61.345 62.300 -0.076 0.000 0.963 120 V CB 1.925 33.704 31.823 -0.073 0.000 1.025 120 V HN 0.984 nan 8.190 nan 0.000 0.432 121 A N 2.198 124.991 122.820 -0.045 0.000 2.342 121 A HA 0.849 5.169 4.320 -0.000 0.000 0.323 121 A C -0.476 177.091 177.584 -0.028 0.000 1.125 121 A CA -0.583 51.435 52.037 -0.031 0.000 0.785 121 A CB 1.429 20.414 19.000 -0.025 0.000 1.221 121 A HN 1.086 nan 8.150 nan 0.000 0.463 122 E N 0.985 121.171 120.200 -0.023 0.000 2.248 122 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 122 E C -1.495 175.095 176.600 -0.016 0.000 0.877 122 E CA -0.372 56.016 56.400 -0.020 0.000 0.759 122 E CB 1.559 31.247 29.700 -0.021 0.000 1.182 122 E HN 0.566 nan 8.360 nan 0.000 0.418 123 E N 3.236 123.427 120.200 -0.015 0.000 2.294 123 E HA 0.438 4.788 4.350 -0.000 0.000 0.272 123 E C -0.023 176.570 176.600 -0.013 0.000 0.896 123 E CA 0.374 56.767 56.400 -0.012 0.000 0.802 123 E CB 1.086 30.779 29.700 -0.010 0.000 1.267 123 E HN 0.795 nan 8.360 nan 0.000 0.406 124 G N 4.147 112.940 108.800 -0.012 0.000 2.596 124 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.295 124 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.295 124 G C 0.201 175.092 174.900 -0.015 0.000 1.240 124 G CA 0.371 45.464 45.100 -0.012 0.000 0.985 124 G HN 0.586 nan 8.290 nan 0.000 0.555 125 E N 1.681 121.871 120.200 -0.017 0.000 2.336 125 E HA 0.239 4.589 4.350 -0.000 0.000 0.214 125 E C 0.363 176.948 176.600 -0.025 0.000 1.144 125 E CA 0.099 56.487 56.400 -0.020 0.000 1.294 125 E CB 0.190 29.878 29.700 -0.020 0.000 1.263 125 E HN 0.440 nan 8.360 nan 0.000 0.439 126 Q N 0.478 120.264 119.800 -0.023 0.000 2.397 126 Q HA 0.524 4.864 4.340 -0.000 0.000 0.275 126 Q C -0.572 175.413 176.000 -0.024 0.000 1.090 126 Q CA -0.660 55.127 55.803 -0.026 0.000 0.809 126 Q CB 2.764 31.489 28.738 -0.022 0.000 1.362 126 Q HN 0.029 nan 8.270 nan 0.000 0.431 127 R N 0.253 120.738 120.500 -0.026 0.000 2.725 127 R HA 0.806 5.146 4.340 -0.000 0.000 0.277 127 R C -1.563 174.723 176.300 -0.024 0.000 0.987 127 R CA -0.678 55.406 56.100 -0.027 0.000 0.901 127 R CB 2.258 32.538 30.300 -0.033 0.000 1.207 127 R HN 0.642 nan 8.270 nan 0.000 0.463 128 A N 3.104 125.906 122.820 -0.031 0.000 2.371 128 A HA 0.551 4.871 4.320 -0.000 0.000 0.311 128 A C -0.459 177.078 177.584 -0.077 0.000 1.068 128 A CA -0.709 51.311 52.037 -0.029 0.000 0.744 128 A CB 0.925 19.919 19.000 -0.010 0.000 1.239 128 A HN 0.655 nan 8.150 nan 0.000 0.435 129 I N 3.542 124.031 120.570 -0.134 0.000 2.396 129 I HA 0.075 4.245 4.170 -0.000 0.000 0.289 129 I C 0.614 176.596 176.117 -0.223 0.000 1.056 129 I CA 0.037 61.164 61.300 -0.288 0.000 1.365 129 I CB 0.972 38.564 38.000 -0.679 0.000 1.407 129 I HN 0.684 nan 8.210 nan 0.000 0.509 130 L N 6.099 127.225 121.223 -0.161 0.000 2.416 130 L HA 0.369 4.709 4.340 -0.000 0.000 0.216 130 L C 0.979 177.799 176.870 -0.083 0.000 1.098 130 L CA 0.086 54.873 54.840 -0.087 0.000 0.840 130 L CB -0.180 41.846 42.059 -0.056 0.000 0.981 130 L HN 0.793 nan 8.230 nan 0.000 0.462 131 G N -0.314 108.404 108.800 -0.137 0.000 2.328 131 G HA2 0.415 4.374 3.960 -0.000 0.000 0.295 131 G HA3 0.415 4.374 3.960 -0.000 0.000 0.295 131 G C -1.615 173.218 174.900 -0.111 0.000 1.413 131 G CA 0.034 45.080 45.100 -0.090 0.000 0.817 131 G HN -0.132 nan 8.290 nan 0.000 0.546 135 G N 1.556 110.110 108.800 -0.410 0.000 2.645 135 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.239 135 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.239 135 G C -0.527 173.860 174.900 -0.855 0.000 1.331 135 G CA -0.049 44.671 45.100 -0.633 0.000 0.890 135 G HN 0.408 nan 8.290 nan 0.000 0.572 136 F N 0.391 120.347 119.950 0.010 0.000 2.557 136 F HA 0.676 5.203 4.527 -0.000 0.000 0.336 136 F C 1.347 177.152 175.800 0.008 0.000 1.058 136 F CA -0.026 57.979 58.000 0.009 0.000 0.988 136 F CB 1.289 40.295 39.000 0.010 0.000 1.275 136 F HN 0.803 nan 8.300 nan 0.000 0.488 137 T N -0.043 114.636 114.554 0.208 0.000 2.856 137 T HA 0.317 4.667 4.350 -0.000 0.000 0.306 137 T C -2.242 172.519 174.700 0.103 0.000 1.062 137 T CA -1.239 60.929 62.100 0.113 0.000 1.083 137 T CB 0.174 69.097 68.868 0.091 0.000 0.984 137 T HN 0.383 nan 8.240 nan 0.000 0.542 138 P HA 0.265 nan 4.420 nan 0.000 0.275 138 P C 0.010 177.338 177.300 0.046 0.000 1.228 138 P CA -0.532 62.600 63.100 0.054 0.000 0.786 138 P CB 0.879 32.602 31.700 0.038 0.000 0.927 139 L N 0.599 121.847 121.223 0.041 0.000 2.693 139 L HA 0.404 4.744 4.340 -0.000 0.000 0.235 139 L C 1.224 178.109 176.870 0.025 0.000 1.127 139 L CA 0.274 55.132 54.840 0.030 0.000 0.914 139 L CB 0.099 42.173 42.059 0.026 0.000 1.193 139 L HN 0.721 nan 8.230 nan 0.000 0.502 140 G N -0.609 108.207 108.800 0.026 0.000 2.333 140 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 140 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 140 G C -1.865 173.049 174.900 0.024 0.000 1.286 140 G CA -0.600 44.514 45.100 0.023 0.000 0.865 140 G HN -0.319 nan 8.290 nan 0.000 0.506 141 V N 1.174 121.101 119.914 0.022 0.000 2.555 141 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 141 V C 0.433 176.542 176.094 0.025 0.000 1.038 141 V CA -0.609 61.703 62.300 0.021 0.000 0.887 141 V CB 1.444 33.278 31.823 0.017 0.000 0.991 141 V HN 1.023 nan 8.190 nan 0.000 0.434 142 E N 2.683 122.900 120.200 0.028 0.000 2.413 142 E HA 0.191 4.541 4.350 -0.000 0.000 0.263 142 E C -0.783 175.836 176.600 0.032 0.000 1.015 142 E CA -0.465 55.956 56.400 0.035 0.000 0.916 142 E CB 0.649 30.372 29.700 0.037 0.000 0.947 142 E HN 0.774 nan 8.360 nan 0.000 0.440 143 D N 2.396 122.817 120.400 0.036 0.000 2.529 143 D HA 0.051 4.691 4.640 -0.000 0.000 0.273 143 D C 0.592 176.914 176.300 0.038 0.000 1.197 143 D CA -0.641 53.377 54.000 0.031 0.000 1.070 143 D CB 0.466 41.282 40.800 0.027 0.000 1.134 143 D HN 0.403 nan 8.370 nan 0.000 0.590 144 E N -0.375 119.845 120.200 0.033 0.000 2.153 144 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 144 E C 1.891 178.522 176.600 0.052 0.000 0.988 144 E CA 1.383 57.805 56.400 0.037 0.000 0.811 144 E CB -0.621 29.096 29.700 0.028 0.000 0.746 144 E HN 0.599 nan 8.360 nan 0.000 0.466 145 A N 1.107 123.959 122.820 0.053 0.000 1.930 145 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 145 A C 2.035 179.690 177.584 0.118 0.000 1.175 145 A CA 1.491 53.569 52.037 0.069 0.000 0.627 145 A CB -0.361 18.664 19.000 0.043 0.000 0.815 145 A HN 0.190 nan 8.150 nan 0.000 0.443 146 E N -0.537 119.729 120.200 0.110 0.000 2.152 146 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 146 E C 1.921 178.601 176.600 0.134 0.000 0.983 146 E CA 0.992 57.484 56.400 0.155 0.000 0.818 146 E CB -0.148 29.619 29.700 0.111 0.000 0.758 146 E HN 0.373 nan 8.360 nan 0.000 0.467 147 V N 1.219 121.182 119.914 0.083 0.000 2.295 147 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 147 V C 2.289 178.418 176.094 0.059 0.000 1.049 147 V CA 1.879 64.209 62.300 0.050 0.000 1.024 147 V CB -0.665 31.178 31.823 0.034 0.000 0.648 147 V HN 0.341 nan 8.190 nan 0.000 0.447 148 A N -0.688 122.187 122.820 0.092 0.000 1.933 148 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 148 A C 2.171 179.860 177.584 0.177 0.000 1.175 148 A CA 1.919 54.021 52.037 0.108 0.000 0.628 148 A CB -0.833 18.233 19.000 0.110 0.000 0.814 148 A HN 0.804 nan 8.150 nan 0.000 0.444 149 W N 1.791 123.093 121.300 0.004 0.000 2.381 149 W HA -0.243 4.417 4.660 0.000 0.000 0.301 149 W C 2.417 178.940 176.519 0.006 0.000 1.205 149 W CA 1.439 58.787 57.345 0.005 0.000 1.285 149 W CB -0.101 29.362 29.460 0.005 0.000 1.133 149 W HN 0.499 nan 8.180 nan 0.000 0.521 150 R N 0.725 121.081 120.500 -0.241 0.000 2.148 150 R HA -0.091 4.248 4.340 -0.000 0.000 0.227 150 R C 1.932 178.051 176.300 -0.302 0.000 1.103 150 R CA 1.440 57.303 56.100 -0.395 0.000 0.983 150 R CB -0.578 29.609 30.300 -0.189 0.000 0.874 150 R HN 0.124 nan 8.270 nan 0.000 0.451 151 K N 0.692 120.994 120.400 -0.164 0.000 2.044 151 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 151 K C 1.621 178.145 176.600 -0.127 0.000 1.049 151 K CA 1.552 57.774 56.287 -0.109 0.000 0.945 151 K CB -0.179 32.299 32.500 -0.038 0.000 0.724 151 K HN 0.136 nan 8.250 nan 0.000 0.440 152 D N 1.136 121.473 120.400 -0.105 0.000 2.144 152 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 152 D C 1.827 177.998 176.300 -0.216 0.000 0.984 152 D CA 0.655 54.623 54.000 -0.053 0.000 0.834 152 D CB 0.044 40.951 40.800 0.178 0.000 0.955 152 D HN -0.019 nan 8.370 nan 0.000 0.465 153 L N 0.240 121.090 121.223 -0.621 0.000 2.012 153 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 153 L C 2.130 178.835 176.870 -0.276 0.000 1.073 153 L CA 1.630 56.061 54.840 -0.682 0.000 0.748 153 L CB -0.606 40.831 42.059 -1.036 0.000 0.891 153 L HN 0.191 nan 8.230 nan 0.000 0.431 154 L N -1.161 119.936 121.223 -0.211 0.000 2.131 154 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 154 L C 2.687 179.548 176.870 -0.016 0.000 1.092 154 L CA 0.947 55.755 54.840 -0.053 0.000 0.759 154 L CB -0.442 41.588 42.059 -0.049 0.000 0.903 154 L HN 0.225 nan 8.230 nan 0.000 0.435 155 R N -0.112 120.359 120.500 -0.048 0.000 2.090 155 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 155 R C 2.328 178.611 176.300 -0.027 0.000 1.110 155 R CA 1.036 57.121 56.100 -0.025 0.000 0.973 155 R CB -0.252 30.040 30.300 -0.015 0.000 0.869 155 R HN 0.215 nan 8.270 nan 0.000 0.440 156 R N -0.127 120.356 120.500 -0.028 0.000 2.148 156 R HA 0.028 4.367 4.340 -0.000 0.000 0.223 156 R C 1.801 178.081 176.300 -0.032 0.000 1.088 156 R CA 0.894 56.989 56.100 -0.009 0.000 0.985 156 R CB -0.174 30.146 30.300 0.033 0.000 0.880 156 R HN 0.193 nan 8.270 nan 0.000 0.451 157 L N -0.960 120.234 121.223 -0.048 0.000 2.418 157 L HA 0.110 4.450 4.340 -0.000 0.000 0.218 157 L C 1.272 178.010 176.870 -0.219 0.000 1.125 157 L CA 0.720 55.507 54.840 -0.088 0.000 0.835 157 L CB 0.083 42.148 42.059 0.009 0.000 0.953 157 L HN 0.490 nan 8.230 nan 0.000 0.454 158 G N -1.387 107.317 108.800 -0.160 0.000 2.157 158 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.239 158 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.239 158 G C 0.477 175.243 174.900 -0.223 0.000 0.982 158 G CA 0.102 45.087 45.100 -0.193 0.000 0.650 158 G HN 0.347 nan 8.290 nan 0.000 0.527 159 Y N 0.243 120.510 120.300 -0.056 0.000 2.475 159 Y HA 0.284 4.834 4.550 -0.001 0.000 0.289 159 Y C 1.606 177.476 175.900 -0.049 0.000 1.121 159 Y CA 1.001 59.067 58.100 -0.056 0.000 1.257 159 Y CB 0.364 38.777 38.460 -0.078 0.000 1.026 159 Y HN 0.018 nan 8.280 nan 0.000 0.555 160 K N 0.135 120.584 120.400 0.082 0.000 2.435 160 K HA 0.399 4.719 4.320 -0.000 0.000 0.251 160 K C -1.020 175.585 176.600 0.008 0.000 0.954 160 K CA -0.623 55.685 56.287 0.035 0.000 0.820 160 K CB 2.614 35.124 32.500 0.018 0.000 1.292 160 K HN -0.147 nan 8.250 nan 0.000 0.436 161 L N 0.000 121.225 121.223 0.004 0.000 2.949 161 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 161 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 161 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502