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 3ij6_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTKIDAYAHI LPAKYYQKML SVEPNIPNMF PFIKIKTLMD LDERLTKWPD DATA SEQUENCE QNTKQVISLA NISPEDFTDS KTSAELCQSA NEELSNLVDQ HPGKFAGAVA DATA SEQUENCE ILPMNNIESA CKVISSIKDD ENLVGAQIFT RHLGKSIADK EFRPVLAQAA DATA SEQUENCE KLHVPLWMHP VFDARKPDNN LVFSWEYELS QAMLQLVQSD LFQDYPNLKI DATA SEQUENCE LVHHAGAMVP FFSGRIDHIL DEKHAQDFKK FYVDTAILGN TPALQLAIDY DATA SEQUENCE YGIDHVLFGT DAPFAVMPSG ADQIITQAIN DLTISDKDKQ KIFHDNYYSL DATA SEQUENCE IKE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.770 176.870 -0.167 0.000 1.165 2 L CA 0.000 54.663 54.840 -0.296 0.000 0.813 2 L CB 0.000 41.965 42.059 -0.156 0.000 0.961 3 T N 0.407 114.908 114.554 -0.088 0.000 2.923 3 T HA 0.571 4.937 4.350 0.027 0.000 0.311 3 T C -1.208 173.636 174.700 0.240 0.000 1.183 3 T CA -0.741 61.413 62.100 0.090 0.000 1.020 3 T CB 1.778 70.738 68.868 0.153 0.000 1.165 3 T HN 0.783 nan 8.240 nan 0.000 0.482 4 K N 3.733 124.202 120.400 0.114 0.000 2.312 4 K HA 0.412 4.748 4.320 0.027 0.000 0.287 4 K C -0.175 176.605 176.600 0.300 0.000 1.062 4 K CA -0.660 55.714 56.287 0.145 0.000 0.934 4 K CB 0.562 32.983 32.500 -0.132 0.000 1.027 4 K HN 0.460 nan 8.250 nan 0.000 0.478 5 I N 3.224 124.001 120.570 0.345 0.000 2.306 5 I HA 0.028 4.214 4.170 0.027 0.000 0.288 5 I C 0.099 176.362 176.117 0.243 0.000 1.036 5 I CA -0.644 60.742 61.300 0.144 0.000 1.221 5 I CB 0.732 38.582 38.000 -0.250 0.000 1.385 5 I HN 0.559 nan 8.210 nan 0.000 0.472 6 D N 5.930 126.428 120.400 0.164 0.000 2.367 6 D HA 0.200 4.856 4.640 0.027 0.000 0.255 6 D C 1.072 177.265 176.300 -0.179 0.000 1.300 6 D CA 0.032 53.930 54.000 -0.169 0.000 0.959 6 D CB 1.146 41.853 40.800 -0.156 0.000 1.064 6 D HN 0.633 nan 8.370 nan 0.000 0.509 7 A N 4.099 126.821 122.820 -0.163 0.000 2.168 7 A HA -0.080 4.256 4.320 0.027 0.000 0.215 7 A C 0.552 178.204 177.584 0.112 0.000 1.152 7 A CA 0.473 52.481 52.037 -0.048 0.000 0.716 7 A CB -0.153 18.852 19.000 0.008 0.000 0.794 7 A HN 0.669 nan 8.150 nan 0.000 0.465 8 Y N -0.639 119.614 120.300 -0.077 0.000 2.541 8 Y HA 0.500 5.065 4.550 0.024 0.000 0.350 8 Y C -0.042 175.685 175.900 -0.289 0.000 1.075 8 Y CA -0.666 57.353 58.100 -0.135 0.000 1.302 8 Y CB 0.819 39.205 38.460 -0.123 0.000 1.094 8 Y HN 0.250 nan 8.280 nan 0.000 0.579 9 A N 3.279 126.010 122.820 -0.147 0.000 2.384 9 A HA 0.773 5.109 4.320 0.027 0.000 0.312 9 A C -1.447 175.890 177.584 -0.413 0.000 1.113 9 A CA -0.568 51.329 52.037 -0.233 0.000 0.779 9 A CB 1.292 20.207 19.000 -0.142 0.000 1.307 9 A HN 0.677 nan 8.150 nan 0.000 0.436 10 H N -0.129 118.895 119.070 -0.077 0.000 2.679 10 H HA 0.713 5.284 4.556 0.026 0.000 0.367 10 H C -1.231 173.997 175.328 -0.168 0.000 1.162 10 H CA -0.306 55.677 56.048 -0.108 0.000 1.181 10 H CB 2.110 31.862 29.762 -0.017 0.000 1.693 10 H HN 0.647 nan 8.280 nan 0.000 0.538 11 I N 1.742 122.299 120.570 -0.021 0.000 2.913 11 I HA 0.151 4.337 4.170 0.027 0.000 0.302 11 I C -1.594 174.508 176.117 -0.026 0.000 1.246 11 I CA -0.917 60.341 61.300 -0.070 0.000 1.010 11 I CB 2.248 40.155 38.000 -0.154 0.000 1.259 11 I HN 0.208 nan 8.210 nan 0.000 0.434 12 L N 7.652 128.866 121.223 -0.015 0.000 2.384 12 L HA 0.526 4.882 4.340 0.027 0.000 0.261 12 L C -2.341 174.564 176.870 0.060 0.000 1.024 12 L CA -2.157 52.711 54.840 0.045 0.000 0.899 12 L CB 0.454 42.499 42.059 -0.023 0.000 1.243 12 L HN 0.292 nan 8.230 nan 0.000 0.449 13 P HA 0.087 nan 4.420 nan 0.000 0.264 13 P C 0.551 177.957 177.300 0.176 0.000 1.193 13 P CA 0.097 63.252 63.100 0.091 0.000 0.763 13 P CB 0.937 32.668 31.700 0.052 0.000 0.810 14 A N 4.780 127.679 122.820 0.131 0.000 1.908 14 A HA -0.238 4.098 4.320 0.027 0.000 0.218 14 A C 1.816 179.498 177.584 0.162 0.000 1.181 14 A CA 1.657 53.788 52.037 0.157 0.000 0.627 14 A CB -0.818 18.247 19.000 0.109 0.000 0.818 14 A HN 0.512 nan 8.150 nan 0.000 0.445 15 K N -1.844 118.633 120.400 0.129 0.000 2.057 15 K HA -0.115 4.221 4.320 0.027 0.000 0.206 15 K C 2.000 178.663 176.600 0.105 0.000 1.050 15 K CA 1.563 57.907 56.287 0.096 0.000 0.935 15 K CB -0.365 32.184 32.500 0.081 0.000 0.715 15 K HN 0.631 nan 8.250 nan 0.000 0.439 16 Y N 0.297 120.621 120.300 0.039 0.000 2.163 16 Y HA -0.295 4.269 4.550 0.023 0.000 0.288 16 Y C 2.234 178.158 175.900 0.041 0.000 1.136 16 Y CA 1.286 59.403 58.100 0.027 0.000 1.147 16 Y CB -0.465 38.011 38.460 0.026 0.000 0.987 16 Y HN 0.086 nan 8.280 nan 0.000 0.509 17 Y N 1.234 121.469 120.300 -0.107 0.000 2.128 17 Y HA -0.282 4.283 4.550 0.025 0.000 0.284 17 Y C 2.346 178.125 175.900 -0.201 0.000 1.154 17 Y CA 2.313 60.297 58.100 -0.195 0.000 1.149 17 Y CB -0.601 37.841 38.460 -0.030 0.000 0.976 17 Y HN 0.202 nan 8.280 nan 0.000 0.505 18 Q N 0.507 120.190 119.800 -0.194 0.000 2.224 18 Q HA -0.156 4.200 4.340 0.027 0.000 0.203 18 Q C 2.125 177.976 176.000 -0.250 0.000 0.970 18 Q CA 1.448 57.105 55.803 -0.245 0.000 0.865 18 Q CB -0.258 28.432 28.738 -0.081 0.000 0.922 18 Q HN 0.553 nan 8.270 nan 0.000 0.445 19 K N -0.420 119.844 120.400 -0.227 0.000 2.103 19 K HA 0.020 4.356 4.320 0.027 0.000 0.204 19 K C 1.940 178.356 176.600 -0.307 0.000 1.052 19 K CA 0.677 56.837 56.287 -0.212 0.000 0.945 19 K CB 0.076 32.492 32.500 -0.141 0.000 0.722 19 K HN 0.135 nan 8.250 nan 0.000 0.443 20 M N 0.690 120.002 119.600 -0.480 0.000 2.319 20 M HA -0.050 4.446 4.480 0.027 0.000 0.265 20 M C 1.987 177.998 176.300 -0.481 0.000 1.068 20 M CA 1.236 56.219 55.300 -0.529 0.000 1.118 20 M CB -0.569 31.610 32.600 -0.701 0.000 1.395 20 M HN 0.141 nan 8.290 nan 0.000 0.435 21 L N -0.796 120.121 121.223 -0.509 0.000 2.141 21 L HA -0.155 4.201 4.340 0.027 0.000 0.209 21 L C 2.303 179.018 176.870 -0.260 0.000 1.094 21 L CA 0.839 55.431 54.840 -0.413 0.000 0.763 21 L CB -0.638 41.139 42.059 -0.469 0.000 0.908 21 L HN 0.238 nan 8.230 nan 0.000 0.437 22 S N -0.684 114.880 115.700 -0.226 0.000 2.447 22 S HA -0.090 4.396 4.470 0.027 0.000 0.233 22 S C 1.968 176.494 174.600 -0.123 0.000 1.006 22 S CA 0.695 58.807 58.200 -0.146 0.000 0.957 22 S CB 0.032 63.160 63.200 -0.119 0.000 0.773 22 S HN 0.160 nan 8.310 nan 0.000 0.507 23 V N 0.612 120.429 119.914 -0.160 0.000 2.302 23 V HA 0.060 4.196 4.120 0.027 0.000 0.243 23 V C 0.867 176.903 176.094 -0.097 0.000 1.036 23 V CA 1.003 63.233 62.300 -0.116 0.000 1.020 23 V CB -0.133 31.607 31.823 -0.138 0.000 0.657 23 V HN 0.427 nan 8.190 nan 0.000 0.453 24 E N -0.363 119.729 120.200 -0.179 0.000 2.343 24 E HA 0.285 4.651 4.350 0.027 0.000 0.260 24 E C -2.454 174.063 176.600 -0.139 0.000 0.908 24 E CA -1.591 54.743 56.400 -0.111 0.000 0.814 24 E CB 2.252 31.924 29.700 -0.046 0.000 1.302 24 E HN 0.118 nan 8.360 nan 0.000 0.408 25 P HA 0.032 nan 4.420 nan 0.000 0.242 25 P C 0.215 177.489 177.300 -0.043 0.000 1.197 25 P CA 0.325 63.373 63.100 -0.087 0.000 0.765 25 P CB 0.280 31.941 31.700 -0.064 0.000 0.936 26 N N -0.745 117.948 118.700 -0.011 0.000 2.398 26 N HA 0.117 4.873 4.740 0.027 0.000 0.188 26 N C 1.478 177.025 175.510 0.060 0.000 1.122 26 N CA 0.140 53.204 53.050 0.024 0.000 0.866 26 N CB -0.271 38.240 38.487 0.040 0.000 0.970 26 N HN 0.229 nan 8.380 nan 0.000 0.462 27 I N 1.612 122.216 120.570 0.058 0.000 2.208 27 I HA -0.180 4.006 4.170 0.027 0.000 0.245 27 I C -0.751 175.505 176.117 0.231 0.000 1.097 27 I CA 1.266 62.677 61.300 0.185 0.000 1.363 27 I CB -0.950 37.054 38.000 0.005 0.000 1.051 27 I HN 0.012 nan 8.210 nan 0.000 0.413 28 P HA -0.098 nan 4.420 nan 0.000 0.225 28 P C 0.720 178.060 177.300 0.066 0.000 1.148 28 P CA 1.449 64.621 63.100 0.121 0.000 0.779 28 P CB -0.208 31.555 31.700 0.106 0.000 0.780 29 N N -1.314 117.413 118.700 0.045 0.000 2.251 29 N HA 0.057 4.813 4.740 0.027 0.000 0.181 29 N C 1.648 177.131 175.510 -0.046 0.000 1.019 29 N CA 0.719 53.771 53.050 0.003 0.000 0.862 29 N CB -0.317 38.170 38.487 -0.001 0.000 0.992 29 N HN 0.065 nan 8.380 nan 0.000 0.429 30 M N -0.036 119.525 119.600 -0.065 0.000 2.394 30 M HA 0.030 4.526 4.480 0.027 0.000 0.264 30 M C -0.556 175.389 176.300 -0.591 0.000 1.073 30 M CA 1.066 56.184 55.300 -0.304 0.000 1.111 30 M CB 0.297 32.690 32.600 -0.344 0.000 1.401 30 M HN -0.005 nan 8.290 nan 0.000 0.448 31 F N -0.117 119.756 119.950 -0.128 0.000 2.496 31 F HA 0.322 4.862 4.527 0.021 0.000 0.341 31 F C -1.753 173.770 175.800 -0.461 0.000 1.134 31 F CA -2.093 55.669 58.000 -0.397 0.000 0.968 31 F CB 0.817 39.462 39.000 -0.593 0.000 1.205 31 F HN -0.147 nan 8.300 nan 0.000 0.436 32 P HA -0.092 nan 4.420 nan 0.000 0.231 32 P C 1.130 178.453 177.300 0.038 0.000 1.168 32 P CA 0.884 63.959 63.100 -0.042 0.000 0.779 32 P CB -0.153 31.583 31.700 0.059 0.000 0.844 33 F N -2.475 117.631 119.950 0.260 0.000 2.811 33 F HA 0.201 4.742 4.527 0.024 0.000 0.301 33 F C 1.674 177.597 175.800 0.206 0.000 1.151 33 F CA -0.354 57.819 58.000 0.289 0.000 1.412 33 F CB -1.708 37.559 39.000 0.444 0.000 1.113 33 F HN -0.298 nan 8.300 nan 0.000 0.579 34 I N 1.389 122.020 120.570 0.102 0.000 2.361 34 I HA -0.230 3.956 4.170 0.027 0.000 0.251 34 I C 2.574 178.731 176.117 0.066 0.000 1.133 34 I CA 1.157 62.492 61.300 0.058 0.000 1.413 34 I CB -0.685 37.325 38.000 0.016 0.000 1.073 34 I HN 0.136 nan 8.210 nan 0.000 0.424 35 K N 1.328 121.782 120.400 0.091 0.000 2.127 35 K HA -0.134 4.202 4.320 0.027 0.000 0.208 35 K C 0.637 177.285 176.600 0.080 0.000 1.047 35 K CA 1.259 57.595 56.287 0.083 0.000 0.927 35 K CB -0.470 32.085 32.500 0.093 0.000 0.716 35 K HN 0.257 nan 8.250 nan 0.000 0.450 36 I N 2.507 123.144 120.570 0.112 0.000 2.578 36 I HA -0.069 4.117 4.170 0.027 0.000 0.286 36 I C 0.996 177.127 176.117 0.023 0.000 1.126 36 I CA 0.040 61.384 61.300 0.073 0.000 1.380 36 I CB 0.893 38.941 38.000 0.080 0.000 1.408 36 I HN 0.190 nan 8.210 nan 0.000 0.532 37 K N 3.174 123.584 120.400 0.016 0.000 2.026 37 K HA -0.141 4.195 4.320 0.027 0.000 0.208 37 K C 1.936 178.532 176.600 -0.007 0.000 1.048 37 K CA 1.801 58.092 56.287 0.006 0.000 0.929 37 K CB -0.523 31.986 32.500 0.016 0.000 0.713 37 K HN 0.770 nan 8.250 nan 0.000 0.439 38 T N 0.293 114.839 114.554 -0.013 0.000 2.977 38 T HA -0.083 4.283 4.350 0.027 0.000 0.271 38 T C 1.823 176.498 174.700 -0.042 0.000 1.105 38 T CA 0.674 62.765 62.100 -0.015 0.000 1.116 38 T CB -0.152 68.701 68.868 -0.024 0.000 0.878 38 T HN 0.063 nan 8.240 nan 0.000 0.509 39 L N -0.293 120.883 121.223 -0.078 0.000 2.131 39 L HA 0.240 4.596 4.340 0.027 0.000 0.206 39 L C 2.108 178.934 176.870 -0.073 0.000 1.087 39 L CA 1.484 56.263 54.840 -0.102 0.000 0.767 39 L CB -0.428 41.565 42.059 -0.110 0.000 0.917 39 L HN 0.175 nan 8.230 nan 0.000 0.441 40 M N -1.812 117.742 119.600 -0.077 0.000 2.545 40 M HA 0.208 4.704 4.480 0.027 0.000 0.264 40 M C 0.186 176.457 176.300 -0.048 0.000 1.155 40 M CA 0.402 55.630 55.300 -0.120 0.000 1.162 40 M CB -0.646 31.856 32.600 -0.163 0.000 1.330 40 M HN 0.124 nan 8.290 nan 0.000 0.479 41 D N 1.373 121.765 120.400 -0.014 0.000 2.440 41 D HA 0.190 4.846 4.640 0.027 0.000 0.239 41 D C 0.570 176.888 176.300 0.029 0.000 1.084 41 D CA -0.222 53.785 54.000 0.013 0.000 0.843 41 D CB 2.185 42.994 40.800 0.016 0.000 1.097 41 D HN -0.013 nan 8.370 nan 0.000 0.531 42 L N 4.709 125.953 121.223 0.035 0.000 2.046 42 L HA -0.136 4.220 4.340 0.027 0.000 0.208 42 L C 1.650 178.535 176.870 0.025 0.000 1.077 42 L CA 2.004 56.868 54.840 0.039 0.000 0.747 42 L CB -0.288 41.783 42.059 0.020 0.000 0.896 42 L HN 0.436 nan 8.230 nan 0.000 0.432 43 D N -1.121 119.292 120.400 0.022 0.000 2.144 43 D HA -0.258 4.398 4.640 0.027 0.000 0.199 43 D C 1.921 178.242 176.300 0.033 0.000 0.984 43 D CA 1.222 55.233 54.000 0.019 0.000 0.834 43 D CB -0.384 40.430 40.800 0.022 0.000 0.955 43 D HN 0.473 nan 8.370 nan 0.000 0.465 44 E N 1.220 121.444 120.200 0.039 0.000 2.038 44 E HA -0.197 4.169 4.350 0.027 0.000 0.195 44 E C 2.213 178.857 176.600 0.072 0.000 1.000 44 E CA 1.179 57.606 56.400 0.045 0.000 0.803 44 E CB -0.102 29.618 29.700 0.033 0.000 0.750 44 E HN 0.159 nan 8.360 nan 0.000 0.448 45 R N -0.154 120.401 120.500 0.091 0.000 2.096 45 R HA -0.162 4.194 4.340 0.027 0.000 0.240 45 R C 2.385 178.859 176.300 0.291 0.000 1.139 45 R CA 1.772 57.971 56.100 0.165 0.000 0.952 45 R CB -0.374 30.047 30.300 0.201 0.000 0.854 45 R HN 0.280 nan 8.270 nan 0.000 0.436 46 L N -0.568 120.758 121.223 0.173 0.000 2.109 46 L HA -0.101 4.255 4.340 0.027 0.000 0.207 46 L C 2.408 179.337 176.870 0.098 0.000 1.086 46 L CA 1.362 56.248 54.840 0.077 0.000 0.760 46 L CB -0.450 41.537 42.059 -0.120 0.000 0.910 46 L HN 0.232 nan 8.230 nan 0.000 0.437 47 T N -0.620 113.984 114.554 0.083 0.000 2.701 47 T HA -0.161 4.205 4.350 0.027 0.000 0.263 47 T C 1.444 176.208 174.700 0.106 0.000 1.040 47 T CA 1.237 63.379 62.100 0.070 0.000 1.147 47 T CB -0.098 68.798 68.868 0.047 0.000 0.865 47 T HN 0.183 nan 8.240 nan 0.000 0.426 48 K N 0.556 121.025 120.400 0.116 0.000 2.708 48 K HA 0.100 4.436 4.320 0.027 0.000 0.219 48 K C -0.257 176.419 176.600 0.127 0.000 1.068 48 K CA -0.466 55.879 56.287 0.097 0.000 1.212 48 K CB 0.060 32.592 32.500 0.053 0.000 0.978 48 K HN 0.396 nan 8.250 nan 0.000 0.475 49 W N 3.240 124.527 121.300 -0.021 0.000 2.347 49 W HA -0.019 4.657 4.660 0.026 0.000 0.333 49 W C -1.600 174.915 176.519 -0.006 0.000 1.383 49 W CA -1.314 56.016 57.345 -0.024 0.000 1.283 49 W CB 0.760 30.190 29.460 -0.049 0.000 1.253 49 W HN 0.180 nan 8.180 nan 0.000 0.563 50 P HA -0.079 nan 4.420 nan 0.000 0.220 50 P C -0.167 177.088 177.300 -0.075 0.000 1.152 50 P CA 1.382 64.371 63.100 -0.186 0.000 0.812 50 P CB 0.507 32.054 31.700 -0.256 0.000 0.792 51 D N -1.046 119.317 120.400 -0.061 0.000 2.966 51 D HA 0.072 4.728 4.640 0.027 0.000 0.222 51 D C 0.592 177.060 176.300 0.281 0.000 1.292 51 D CA -0.288 53.762 54.000 0.084 0.000 0.907 51 D CB 1.533 42.353 40.800 0.033 0.000 1.621 51 D HN -0.291 nan 8.370 nan 0.000 0.557 52 Q N 1.619 121.557 119.800 0.230 0.000 2.436 52 Q HA -0.042 4.314 4.340 0.027 0.000 0.209 52 Q C 0.891 176.977 176.000 0.144 0.000 0.965 52 Q CA 0.663 56.590 55.803 0.206 0.000 0.910 52 Q CB 0.011 28.806 28.738 0.094 0.000 0.980 52 Q HN 0.347 nan 8.270 nan 0.000 0.491 53 N N 0.251 119.015 118.700 0.106 0.000 2.322 53 N HA -0.007 4.749 4.740 0.027 0.000 0.194 53 N C -0.809 174.763 175.510 0.103 0.000 1.126 53 N CA 0.164 53.249 53.050 0.058 0.000 0.845 53 N CB 0.510 38.980 38.487 -0.028 0.000 0.976 53 N HN -0.093 nan 8.380 nan 0.000 0.475 54 T N 0.364 115.047 114.554 0.216 0.000 2.794 54 T HA 0.366 4.732 4.350 0.027 0.000 0.280 54 T C -0.318 174.628 174.700 0.411 0.000 0.987 54 T CA -0.483 61.784 62.100 0.279 0.000 0.993 54 T CB 1.570 70.570 68.868 0.220 0.000 0.939 54 T HN -0.045 nan 8.240 nan 0.000 0.449 55 K N 2.520 123.111 120.400 0.317 0.000 2.156 55 K HA 0.485 4.821 4.320 0.027 0.000 0.254 55 K C -0.219 176.547 176.600 0.276 0.000 0.950 55 K CA -0.821 55.663 56.287 0.328 0.000 0.849 55 K CB 1.719 34.337 32.500 0.197 0.000 1.100 55 K HN 0.520 nan 8.250 nan 0.000 0.434 56 Q N 1.011 121.029 119.800 0.364 0.000 2.306 56 Q HA 0.400 4.756 4.340 0.027 0.000 0.265 56 Q C -0.955 175.130 176.000 0.142 0.000 1.022 56 Q CA -0.999 54.939 55.803 0.225 0.000 0.853 56 Q CB 2.352 31.264 28.738 0.291 0.000 1.327 56 Q HN 0.230 nan 8.270 nan 0.000 0.449 57 V N 4.073 123.950 119.914 -0.062 0.000 2.364 57 V HA 0.344 4.479 4.120 0.027 0.000 0.272 57 V C -0.029 175.922 176.094 -0.240 0.000 1.036 57 V CA -0.511 61.690 62.300 -0.165 0.000 0.880 57 V CB 0.419 32.115 31.823 -0.213 0.000 0.991 57 V HN 0.577 nan 8.190 nan 0.000 0.460 58 I N 3.348 123.732 120.570 -0.311 0.000 2.392 58 I HA 0.890 5.076 4.170 0.027 0.000 0.295 58 I C 0.190 176.052 176.117 -0.425 0.000 0.985 58 I CA -0.134 60.942 61.300 -0.374 0.000 1.221 58 I CB 1.822 39.511 38.000 -0.518 0.000 1.366 58 I HN 0.599 nan 8.210 nan 0.000 0.467 59 S N 5.625 121.103 115.700 -0.370 0.000 2.627 59 S HA 0.658 5.144 4.470 0.027 0.000 0.283 59 S C -0.550 173.966 174.600 -0.140 0.000 1.127 59 S CA -1.081 56.927 58.200 -0.320 0.000 0.863 59 S CB 1.680 64.653 63.200 -0.379 0.000 1.121 59 S HN 0.647 nan 8.310 nan 0.000 0.479 60 L N 1.880 123.035 121.223 -0.114 0.000 2.416 60 L HA 0.472 4.828 4.340 0.027 0.000 0.272 60 L C 1.102 178.008 176.870 0.060 0.000 1.161 60 L CA -0.554 54.258 54.840 -0.047 0.000 0.845 60 L CB 0.449 42.442 42.059 -0.109 0.000 1.119 60 L HN 1.009 nan 8.230 nan 0.000 0.464 61 A N 2.740 125.586 122.820 0.043 0.000 2.448 61 A HA 0.005 4.341 4.320 0.027 0.000 0.239 61 A C 0.550 178.123 177.584 -0.018 0.000 1.080 61 A CA -0.311 51.672 52.037 -0.090 0.000 0.779 61 A CB -0.028 18.923 19.000 -0.082 0.000 1.026 61 A HN 0.775 nan 8.150 nan 0.000 0.499 62 N N 0.676 119.321 118.700 -0.091 0.000 2.971 62 N HA 0.172 4.928 4.740 0.027 0.000 0.294 62 N C -0.967 174.552 175.510 0.015 0.000 1.210 62 N CA 0.252 53.288 53.050 -0.022 0.000 1.157 62 N CB -0.831 37.610 38.487 -0.076 0.000 1.450 62 N HN 0.468 nan 8.380 nan 0.000 0.527 63 I N 0.911 121.479 120.570 -0.003 0.000 2.502 63 I HA 0.173 4.359 4.170 0.027 0.000 0.276 63 I C -0.217 176.002 176.117 0.170 0.000 1.057 63 I CA -0.453 60.803 61.300 -0.075 0.000 1.163 63 I CB 0.943 38.771 38.000 -0.286 0.000 1.288 63 I HN 0.021 nan 8.210 nan 0.000 0.479 64 S N 6.543 122.365 115.700 0.204 0.000 2.489 64 S HA 0.333 4.819 4.470 0.027 0.000 0.291 64 S C -1.698 173.100 174.600 0.330 0.000 1.151 64 S CA -1.142 57.189 58.200 0.219 0.000 1.082 64 S CB 1.703 64.942 63.200 0.065 0.000 1.019 64 S HN 0.329 nan 8.310 nan 0.000 0.492 65 P HA -0.174 nan 4.420 nan 0.000 0.218 65 P C 1.404 178.844 177.300 0.233 0.000 1.148 65 P CA 0.838 64.102 63.100 0.273 0.000 0.822 65 P CB 0.009 31.836 31.700 0.212 0.000 0.784 66 E N -0.280 120.020 120.200 0.165 0.000 2.267 66 E HA -0.206 4.160 4.350 0.027 0.000 0.197 66 E C 0.694 177.331 176.600 0.061 0.000 0.998 66 E CA 1.147 57.612 56.400 0.108 0.000 0.830 66 E CB -0.784 28.970 29.700 0.091 0.000 0.751 66 E HN 0.246 nan 8.360 nan 0.000 0.491 67 D N -0.774 119.643 120.400 0.029 0.000 2.349 67 D HA 0.045 4.701 4.640 0.027 0.000 0.215 67 D C 0.650 176.664 176.300 -0.476 0.000 1.016 67 D CA 0.512 54.366 54.000 -0.243 0.000 0.870 67 D CB 0.130 40.707 40.800 -0.372 0.000 0.917 67 D HN 0.304 nan 8.370 nan 0.000 0.524 68 F N -0.235 119.754 119.950 0.064 0.000 2.784 68 F HA 0.099 4.649 4.527 0.038 0.000 0.316 68 F C 1.117 176.939 175.800 0.036 0.000 1.026 68 F CA 0.003 58.034 58.000 0.052 0.000 1.188 68 F CB 0.486 39.513 39.000 0.045 0.000 0.999 68 F HN -0.248 nan 8.300 nan 0.000 0.605 69 T N -1.918 112.752 114.554 0.195 0.000 2.888 69 T HA 0.482 4.848 4.350 0.027 0.000 0.288 69 T C -0.795 173.956 174.700 0.084 0.000 1.063 69 T CA -0.941 61.232 62.100 0.122 0.000 1.010 69 T CB 1.807 70.739 68.868 0.106 0.000 1.214 69 T HN 0.003 nan 8.240 nan 0.000 0.533 70 D N -0.081 120.357 120.400 0.064 0.000 2.384 70 D HA 0.258 4.914 4.640 0.027 0.000 0.244 70 D C 1.522 177.853 176.300 0.053 0.000 1.251 70 D CA -0.236 53.795 54.000 0.051 0.000 0.961 70 D CB 0.299 41.123 40.800 0.040 0.000 1.116 70 D HN 0.432 nan 8.370 nan 0.000 0.484 71 S N -0.741 114.986 115.700 0.045 0.000 2.370 71 S HA -0.265 4.221 4.470 0.027 0.000 0.226 71 S C 1.674 176.298 174.600 0.040 0.000 1.033 71 S CA 1.589 59.816 58.200 0.044 0.000 1.011 71 S CB -0.414 62.808 63.200 0.037 0.000 0.852 71 S HN 0.529 nan 8.310 nan 0.000 0.457 72 K N -0.418 120.002 120.400 0.035 0.000 2.062 72 K HA -0.042 4.294 4.320 0.027 0.000 0.205 72 K C 2.026 178.647 176.600 0.034 0.000 1.051 72 K CA 1.657 57.962 56.287 0.030 0.000 0.941 72 K CB -0.393 32.122 32.500 0.024 0.000 0.719 72 K HN 0.405 nan 8.250 nan 0.000 0.440 73 T N 0.000 114.578 114.554 0.039 0.000 2.821 73 T HA -0.117 4.249 4.350 0.027 0.000 0.267 73 T C 1.883 176.617 174.700 0.056 0.000 1.046 73 T CA 1.398 63.524 62.100 0.043 0.000 1.139 73 T CB -0.212 68.681 68.868 0.042 0.000 0.871 73 T HN 0.228 nan 8.240 nan 0.000 0.454 74 S N 1.196 116.936 115.700 0.066 0.000 2.368 74 S HA -0.081 4.405 4.470 0.027 0.000 0.225 74 S C 2.419 177.060 174.600 0.069 0.000 1.030 74 S CA 1.303 59.552 58.200 0.082 0.000 0.999 74 S CB -0.554 62.696 63.200 0.084 0.000 0.844 74 S HN 0.519 nan 8.310 nan 0.000 0.459 75 A N 0.945 123.795 122.820 0.050 0.000 1.902 75 A HA -0.108 4.228 4.320 0.027 0.000 0.217 75 A C 1.982 179.587 177.584 0.035 0.000 1.181 75 A CA 1.777 53.836 52.037 0.036 0.000 0.623 75 A CB -0.765 18.251 19.000 0.027 0.000 0.818 75 A HN 0.720 nan 8.150 nan 0.000 0.443 76 E N -0.351 119.872 120.200 0.038 0.000 2.072 76 E HA -0.110 4.256 4.350 0.027 0.000 0.191 76 E C 1.925 178.557 176.600 0.053 0.000 0.985 76 E CA 1.070 57.492 56.400 0.037 0.000 0.801 76 E CB -0.246 29.473 29.700 0.032 0.000 0.750 76 E HN 0.604 nan 8.360 nan 0.000 0.452 77 L N 0.201 121.470 121.223 0.076 0.000 2.093 77 L HA -0.190 4.165 4.340 0.027 0.000 0.208 77 L C 2.411 179.369 176.870 0.146 0.000 1.085 77 L CA 0.665 55.582 54.840 0.128 0.000 0.755 77 L CB -0.164 41.984 42.059 0.147 0.000 0.904 77 L HN 0.317 nan 8.230 nan 0.000 0.435 78 C N -1.127 118.226 119.300 0.089 0.000 2.466 78 C HA -0.154 4.322 4.460 0.027 0.000 0.278 78 C C 2.813 177.795 174.990 -0.014 0.000 1.288 78 C CA 0.569 59.603 59.018 0.026 0.000 1.722 78 C CB -0.594 27.158 27.740 0.021 0.000 2.017 78 C HN 0.551 nan 8.230 nan 0.000 0.488 79 Q N 0.692 120.494 119.800 0.003 0.000 2.061 79 Q HA -0.223 4.133 4.340 0.027 0.000 0.204 79 Q C 2.366 178.360 176.000 -0.009 0.000 0.984 79 Q CA 2.092 57.890 55.803 -0.009 0.000 0.846 79 Q CB -0.292 28.447 28.738 0.001 0.000 0.902 79 Q HN 0.623 nan 8.270 nan 0.000 0.421 80 S N -0.609 115.102 115.700 0.018 0.000 2.370 80 S HA -0.167 4.319 4.470 0.027 0.000 0.226 80 S C 1.865 176.473 174.600 0.014 0.000 1.033 80 S CA 1.222 59.441 58.200 0.032 0.000 1.011 80 S CB -0.318 62.923 63.200 0.069 0.000 0.852 80 S HN 0.549 nan 8.310 nan 0.000 0.457 81 A N 2.025 124.833 122.820 -0.020 0.000 1.898 81 A HA -0.087 4.249 4.320 0.027 0.000 0.216 81 A C 1.998 179.477 177.584 -0.176 0.000 1.181 81 A CA 1.652 53.583 52.037 -0.178 0.000 0.620 81 A CB -0.842 17.854 19.000 -0.507 0.000 0.819 81 A HN 0.598 nan 8.150 nan 0.000 0.442 82 N N -0.122 118.495 118.700 -0.139 0.000 2.104 82 N HA -0.168 4.588 4.740 0.027 0.000 0.190 82 N C 1.682 177.136 175.510 -0.093 0.000 1.024 82 N CA 1.586 54.561 53.050 -0.125 0.000 0.853 82 N CB -0.427 38.000 38.487 -0.100 0.000 1.008 82 N HN 0.718 nan 8.380 nan 0.000 0.424 83 E N 0.743 120.907 120.200 -0.061 0.000 2.077 83 E HA -0.168 4.198 4.350 0.027 0.000 0.193 83 E C 1.773 178.351 176.600 -0.036 0.000 0.989 83 E CA 0.908 57.285 56.400 -0.039 0.000 0.800 83 E CB 0.054 29.742 29.700 -0.019 0.000 0.746 83 E HN 0.394 nan 8.360 nan 0.000 0.452 84 E N 0.148 120.327 120.200 -0.036 0.000 2.072 84 E HA -0.184 4.182 4.350 0.027 0.000 0.191 84 E C 2.154 178.721 176.600 -0.054 0.000 0.985 84 E CA 0.668 57.054 56.400 -0.024 0.000 0.801 84 E CB 0.036 29.735 29.700 -0.001 0.000 0.750 84 E HN 0.246 nan 8.360 nan 0.000 0.452 85 L N 0.159 121.318 121.223 -0.106 0.000 2.046 85 L HA -0.174 4.182 4.340 0.027 0.000 0.208 85 L C 2.741 179.539 176.870 -0.120 0.000 1.077 85 L CA 1.159 55.907 54.840 -0.154 0.000 0.747 85 L CB -0.416 41.519 42.059 -0.206 0.000 0.896 85 L HN 0.161 nan 8.230 nan 0.000 0.432 86 S N 0.161 115.807 115.700 -0.090 0.000 2.370 86 S HA -0.249 4.237 4.470 0.027 0.000 0.226 86 S C 1.801 176.387 174.600 -0.022 0.000 1.033 86 S CA 2.034 60.198 58.200 -0.059 0.000 1.011 86 S CB -0.306 62.863 63.200 -0.052 0.000 0.852 86 S HN 0.477 nan 8.310 nan 0.000 0.457 87 N N 0.678 119.371 118.700 -0.012 0.000 2.120 87 N HA 0.003 4.759 4.740 0.027 0.000 0.188 87 N C 1.711 177.258 175.510 0.062 0.000 1.024 87 N CA 1.470 54.529 53.050 0.015 0.000 0.852 87 N CB -0.396 38.101 38.487 0.017 0.000 1.003 87 N HN 0.424 nan 8.380 nan 0.000 0.424 88 L N -0.508 120.760 121.223 0.075 0.000 2.079 88 L HA -0.163 4.193 4.340 0.027 0.000 0.210 88 L C 2.100 179.181 176.870 0.352 0.000 1.081 88 L CA 0.772 55.735 54.840 0.204 0.000 0.752 88 L CB -0.369 41.694 42.059 0.005 0.000 0.896 88 L HN 0.122 nan 8.230 nan 0.000 0.433 89 V N -0.532 119.485 119.914 0.172 0.000 2.323 89 V HA -0.280 3.856 4.120 0.027 0.000 0.244 89 V C 2.212 178.392 176.094 0.143 0.000 1.041 89 V CA 1.946 64.372 62.300 0.209 0.000 1.025 89 V CB -0.493 31.380 31.823 0.083 0.000 0.656 89 V HN 0.441 nan 8.190 nan 0.000 0.451 90 D N -0.168 120.274 120.400 0.070 0.000 2.116 90 D HA -0.199 4.457 4.640 0.027 0.000 0.193 90 D C 2.236 178.520 176.300 -0.027 0.000 0.998 90 D CA 1.409 55.420 54.000 0.019 0.000 0.836 90 D CB -0.054 40.746 40.800 0.001 0.000 0.951 90 D HN 0.327 nan 8.370 nan 0.000 0.449 91 Q N -0.737 119.031 119.800 -0.054 0.000 2.245 91 Q HA -0.042 4.314 4.340 0.027 0.000 0.201 91 Q C 0.367 176.019 176.000 -0.581 0.000 0.955 91 Q CA 0.934 56.554 55.803 -0.304 0.000 0.870 91 Q CB -0.072 28.453 28.738 -0.355 0.000 0.945 91 Q HN 0.586 nan 8.270 nan 0.000 0.461 92 H N -1.000 118.084 119.070 0.024 0.000 2.379 92 H HA 0.214 4.786 4.556 0.026 0.000 0.229 92 H C -1.944 173.320 175.328 -0.108 0.000 1.423 92 H CA -1.532 54.461 56.048 -0.091 0.000 1.375 92 H CB 0.745 30.389 29.762 -0.197 0.000 1.592 92 H HN 0.028 nan 8.280 nan 0.000 0.507 93 P HA 0.036 nan 4.420 nan 0.000 0.241 93 P C 1.611 178.897 177.300 -0.024 0.000 1.191 93 P CA 0.611 63.720 63.100 0.015 0.000 0.771 93 P CB 0.468 32.174 31.700 0.010 0.000 0.929 94 G N -0.527 108.213 108.800 -0.100 0.000 2.939 94 G HA2 -0.045 3.931 3.960 0.027 0.000 0.210 94 G HA3 -0.045 3.931 3.960 0.027 0.000 0.210 94 G C 1.419 176.169 174.900 -0.250 0.000 1.160 94 G CA 0.192 45.213 45.100 -0.133 0.000 0.770 94 G HN 0.140 nan 8.290 nan 0.000 0.543 95 K N -0.433 119.729 120.400 -0.397 0.000 2.380 95 K HA 0.240 4.576 4.320 0.027 0.000 0.200 95 K C -0.572 175.793 176.600 -0.391 0.000 1.201 95 K CA 0.134 55.963 56.287 -0.763 0.000 0.916 95 K CB 0.553 32.152 32.500 -1.502 0.000 1.187 95 K HN 0.208 nan 8.250 nan 0.000 0.498 96 F N 0.778 120.745 119.950 0.028 0.000 2.375 96 F HA 0.386 4.931 4.527 0.029 0.000 0.361 96 F C 1.128 176.955 175.800 0.046 0.000 1.117 96 F CA -1.256 56.783 58.000 0.066 0.000 1.037 96 F CB 1.340 40.367 39.000 0.046 0.000 1.192 96 F HN -0.054 nan 8.300 nan 0.000 0.452 97 A N 2.508 125.457 122.820 0.214 0.000 1.969 97 A HA 0.437 4.773 4.320 0.027 0.000 0.218 97 A C 1.200 178.871 177.584 0.145 0.000 1.169 97 A CA 1.387 53.508 52.037 0.140 0.000 0.635 97 A CB -0.575 18.418 19.000 -0.013 0.000 0.810 97 A HN 0.954 nan 8.150 nan 0.000 0.445 98 G N -3.523 105.328 108.800 0.085 0.000 2.349 98 G HA2 0.624 4.600 3.960 0.027 0.000 0.294 98 G HA3 0.624 4.600 3.960 0.027 0.000 0.294 98 G C -1.232 173.594 174.900 -0.124 0.000 1.380 98 G CA -0.027 45.084 45.100 0.018 0.000 0.811 98 G HN 1.094 nan 8.290 nan 0.000 0.519 99 A N -0.915 121.783 122.820 -0.204 0.000 2.413 99 A HA 0.851 5.187 4.320 0.027 0.000 0.307 99 A C -0.887 176.426 177.584 -0.451 0.000 1.087 99 A CA -0.643 51.198 52.037 -0.326 0.000 0.750 99 A CB 2.044 20.881 19.000 -0.272 0.000 1.296 99 A HN 1.528 nan 8.150 nan 0.000 0.423 100 V N 1.611 121.180 119.914 -0.575 0.000 2.370 100 V HA 0.597 4.733 4.120 0.027 0.000 0.283 100 V C 0.750 176.586 176.094 -0.430 0.000 1.023 100 V CA -0.358 61.526 62.300 -0.694 0.000 0.857 100 V CB 0.996 32.151 31.823 -1.112 0.000 0.985 100 V HN 1.200 nan 8.190 nan 0.000 0.443 101 A N 5.331 127.956 122.820 -0.325 0.000 2.371 101 A HA 0.632 4.968 4.320 0.027 0.000 0.257 101 A C -0.205 177.278 177.584 -0.169 0.000 1.089 101 A CA -0.231 51.675 52.037 -0.218 0.000 0.794 101 A CB 0.319 19.221 19.000 -0.164 0.000 1.029 101 A HN 0.910 nan 8.150 nan 0.000 0.488 102 I N 1.842 122.330 120.570 -0.136 0.000 2.519 102 I HA 0.409 4.595 4.170 0.027 0.000 0.287 102 I C -0.788 175.308 176.117 -0.035 0.000 1.047 102 I CA -0.504 60.758 61.300 -0.063 0.000 1.381 102 I CB 0.535 38.485 38.000 -0.084 0.000 1.417 102 I HN 0.542 nan 8.210 nan 0.000 0.540 103 L N 8.829 130.056 121.223 0.008 0.000 2.317 103 L HA 0.515 4.871 4.340 0.027 0.000 0.281 103 L C -2.226 174.637 176.870 -0.011 0.000 1.024 103 L CA -1.752 53.075 54.840 -0.021 0.000 0.810 103 L CB 1.581 43.606 42.059 -0.058 0.000 1.240 103 L HN 0.481 nan 8.230 nan 0.000 0.427 104 P HA 0.144 nan 4.420 nan 0.000 0.251 104 P C 0.244 177.540 177.300 -0.007 0.000 1.718 104 P CA -0.415 62.692 63.100 0.011 0.000 1.119 104 P CB 0.876 32.591 31.700 0.026 0.000 1.762 105 M N 1.961 121.525 119.600 -0.061 0.000 2.562 105 M HA -0.049 4.447 4.480 0.027 0.000 0.257 105 M C 1.253 177.631 176.300 0.131 0.000 1.099 105 M CA 0.841 56.097 55.300 -0.073 0.000 1.099 105 M CB -1.185 31.094 32.600 -0.535 0.000 1.427 105 M HN 0.266 nan 8.290 nan 0.000 0.489 106 N N -0.169 118.591 118.700 0.099 0.000 2.461 106 N HA -0.073 4.683 4.740 0.027 0.000 0.188 106 N C -0.088 175.467 175.510 0.074 0.000 1.134 106 N CA 0.353 53.466 53.050 0.106 0.000 0.878 106 N CB -0.297 38.243 38.487 0.088 0.000 0.972 106 N HN 0.146 nan 8.380 nan 0.000 0.456 107 N N 0.918 119.655 118.700 0.062 0.000 2.675 107 N HA 0.180 4.936 4.740 0.027 0.000 0.254 107 N C 0.445 175.978 175.510 0.037 0.000 1.224 107 N CA -0.396 52.680 53.050 0.043 0.000 0.777 107 N CB 0.624 39.132 38.487 0.035 0.000 1.256 107 N HN -0.157 nan 8.380 nan 0.000 0.531 108 I N 0.759 121.353 120.570 0.041 0.000 2.226 108 I HA -0.185 4.001 4.170 0.027 0.000 0.245 108 I C 2.149 178.277 176.117 0.019 0.000 1.100 108 I CA 1.035 62.358 61.300 0.039 0.000 1.374 108 I CB -0.644 37.376 38.000 0.032 0.000 1.057 108 I HN 0.607 nan 8.210 nan 0.000 0.413 109 E N 0.752 120.960 120.200 0.013 0.000 2.049 109 E HA -0.272 4.094 4.350 0.027 0.000 0.198 109 E C 2.409 179.012 176.600 0.005 0.000 1.007 109 E CA 2.095 58.499 56.400 0.007 0.000 0.809 109 E CB 0.027 29.731 29.700 0.007 0.000 0.749 109 E HN 0.316 nan 8.360 nan 0.000 0.450 110 S N -0.573 115.132 115.700 0.008 0.000 2.383 110 S HA -0.123 4.363 4.470 0.027 0.000 0.227 110 S C 1.980 176.578 174.600 -0.002 0.000 1.026 110 S CA 1.179 59.382 58.200 0.004 0.000 0.981 110 S CB -0.248 62.958 63.200 0.010 0.000 0.818 110 S HN 0.422 nan 8.310 nan 0.000 0.472 111 A N 0.282 123.101 122.820 -0.001 0.000 1.933 111 A HA -0.116 4.220 4.320 0.027 0.000 0.218 111 A C 2.503 180.077 177.584 -0.017 0.000 1.175 111 A CA 1.661 53.691 52.037 -0.012 0.000 0.628 111 A CB -1.435 17.558 19.000 -0.011 0.000 0.814 111 A HN 0.706 nan 8.150 nan 0.000 0.444 112 C N -0.290 119.003 119.300 -0.011 0.000 2.425 112 C HA -0.073 4.403 4.460 0.027 0.000 0.277 112 C C 2.727 177.707 174.990 -0.018 0.000 1.280 112 C CA 1.212 60.220 59.018 -0.017 0.000 1.744 112 C CB -0.762 26.971 27.740 -0.012 0.000 1.989 112 C HN 0.532 nan 8.230 nan 0.000 0.491 113 K N 0.642 121.033 120.400 -0.014 0.000 2.097 113 K HA -0.079 4.257 4.320 0.027 0.000 0.206 113 K C 1.918 178.506 176.600 -0.021 0.000 1.049 113 K CA 1.012 57.290 56.287 -0.014 0.000 0.933 113 K CB -0.741 31.754 32.500 -0.010 0.000 0.717 113 K HN 0.424 nan 8.250 nan 0.000 0.442 114 V N 2.376 122.275 119.914 -0.025 0.000 2.295 114 V HA -0.246 3.890 4.120 0.027 0.000 0.246 114 V C 2.412 178.482 176.094 -0.040 0.000 1.049 114 V CA 1.401 63.680 62.300 -0.035 0.000 1.024 114 V CB -0.448 31.351 31.823 -0.040 0.000 0.648 114 V HN 0.167 nan 8.190 nan 0.000 0.447 115 I N 0.355 120.903 120.570 -0.037 0.000 2.208 115 I HA -0.201 3.985 4.170 0.027 0.000 0.245 115 I C 2.548 178.647 176.117 -0.031 0.000 1.097 115 I CA 1.767 63.044 61.300 -0.038 0.000 1.363 115 I CB -1.465 36.510 38.000 -0.040 0.000 1.051 115 I HN 0.303 nan 8.210 nan 0.000 0.413 116 S N 1.005 116.689 115.700 -0.025 0.000 2.402 116 S HA -0.114 4.372 4.470 0.027 0.000 0.229 116 S C 2.044 176.632 174.600 -0.020 0.000 1.021 116 S CA 1.462 59.651 58.200 -0.018 0.000 0.974 116 S CB -0.262 62.929 63.200 -0.014 0.000 0.800 116 S HN 0.659 nan 8.310 nan 0.000 0.484 117 S N 1.186 116.871 115.700 -0.025 0.000 2.522 117 S HA 0.148 4.634 4.470 0.027 0.000 0.227 117 S C 1.595 176.174 174.600 -0.035 0.000 0.986 117 S CA 0.223 58.406 58.200 -0.028 0.000 0.929 117 S CB -0.587 62.595 63.200 -0.030 0.000 0.769 117 S HN 0.466 nan 8.310 nan 0.000 0.529 118 I N 1.681 122.227 120.570 -0.039 0.000 2.439 118 I HA -0.118 4.068 4.170 0.027 0.000 0.251 118 I C 2.354 178.450 176.117 -0.036 0.000 1.139 118 I CA 1.005 62.276 61.300 -0.048 0.000 1.438 118 I CB -0.187 37.778 38.000 -0.057 0.000 1.085 118 I HN 0.297 nan 8.210 nan 0.000 0.427 119 K N 0.391 120.777 120.400 -0.024 0.000 2.211 119 K HA -0.122 4.214 4.320 0.027 0.000 0.203 119 K C 0.845 177.434 176.600 -0.017 0.000 1.050 119 K CA 1.005 57.282 56.287 -0.016 0.000 0.945 119 K CB -0.129 32.366 32.500 -0.008 0.000 0.732 119 K HN 0.315 nan 8.250 nan 0.000 0.451 120 D N 0.734 121.122 120.400 -0.019 0.000 2.339 120 D HA -0.007 4.649 4.640 0.027 0.000 0.217 120 D C -0.269 176.019 176.300 -0.020 0.000 1.050 120 D CA 0.631 54.621 54.000 -0.018 0.000 0.856 120 D CB 0.259 41.049 40.800 -0.016 0.000 0.922 120 D HN 0.076 nan 8.370 nan 0.000 0.518 121 D N 0.614 120.999 120.400 -0.025 0.000 2.686 121 D HA 0.054 4.710 4.640 0.027 0.000 0.249 121 D C 0.932 177.216 176.300 -0.026 0.000 1.260 121 D CA -0.282 53.702 54.000 -0.027 0.000 0.910 121 D CB 1.598 42.377 40.800 -0.037 0.000 1.323 121 D HN -0.284 nan 8.370 nan 0.000 0.561 122 E N 2.200 122.391 120.200 -0.015 0.000 2.153 122 E HA -0.120 4.246 4.350 0.027 0.000 0.194 122 E C 0.881 177.479 176.600 -0.003 0.000 0.988 122 E CA 0.762 57.160 56.400 -0.004 0.000 0.811 122 E CB 0.276 29.979 29.700 0.006 0.000 0.746 122 E HN 0.472 nan 8.360 nan 0.000 0.466 123 N N 0.500 119.192 118.700 -0.013 0.000 2.354 123 N HA -0.021 4.735 4.740 0.027 0.000 0.179 123 N C 0.680 176.155 175.510 -0.059 0.000 1.021 123 N CA 0.388 53.427 53.050 -0.017 0.000 0.887 123 N CB 0.195 38.671 38.487 -0.018 0.000 0.974 123 N HN 0.154 nan 8.380 nan 0.000 0.437 124 L N 1.044 122.221 121.223 -0.077 0.000 2.260 124 L HA 0.207 4.563 4.340 0.027 0.000 0.289 124 L C 1.077 177.872 176.870 -0.126 0.000 1.057 124 L CA -0.260 54.505 54.840 -0.125 0.000 0.811 124 L CB 2.045 44.035 42.059 -0.116 0.000 1.184 124 L HN -0.179 nan 8.230 nan 0.000 0.429 125 V N 2.462 122.259 119.914 -0.194 0.000 3.570 125 V HA 0.408 4.544 4.120 0.027 0.000 0.257 125 V C 0.833 176.808 176.094 -0.198 0.000 1.272 125 V CA 0.981 63.179 62.300 -0.168 0.000 1.079 125 V CB 1.039 32.789 31.823 -0.122 0.000 0.829 125 V HN 0.933 nan 8.190 nan 0.000 0.454 126 G N -0.921 107.678 108.800 -0.335 0.000 2.561 126 G HA2 0.691 4.667 3.960 0.027 0.000 0.310 126 G HA3 0.691 4.667 3.960 0.027 0.000 0.310 126 G C -1.655 173.097 174.900 -0.246 0.000 1.292 126 G CA 0.114 45.090 45.100 -0.208 0.000 0.811 126 G HN 0.413 nan 8.290 nan 0.000 0.482 127 A N -0.790 121.959 122.820 -0.119 0.000 2.413 127 A HA 0.828 5.164 4.320 0.027 0.000 0.307 127 A C -0.526 177.013 177.584 -0.075 0.000 1.087 127 A CA -0.459 51.505 52.037 -0.122 0.000 0.750 127 A CB 1.933 20.893 19.000 -0.067 0.000 1.296 127 A HN 0.744 nan 8.150 nan 0.000 0.423 128 Q N 1.224 120.958 119.800 -0.109 0.000 2.290 128 Q HA 0.629 4.985 4.340 0.027 0.000 0.259 128 Q C -0.825 175.138 176.000 -0.061 0.000 0.941 128 Q CA -0.513 55.223 55.803 -0.111 0.000 0.912 128 Q CB 0.782 29.391 28.738 -0.215 0.000 1.244 128 Q HN 0.746 nan 8.270 nan 0.000 0.441 129 I N -0.358 120.174 120.570 -0.063 0.000 2.750 129 I HA 0.630 4.816 4.170 0.027 0.000 0.308 129 I C -1.137 174.863 176.117 -0.195 0.000 1.016 129 I CA -1.051 60.299 61.300 0.084 0.000 1.098 129 I CB 1.349 39.428 38.000 0.132 0.000 1.279 129 I HN 0.438 nan 8.210 nan 0.000 0.454 130 F N 0.495 120.414 119.950 -0.052 0.000 2.575 130 F HA 0.395 4.937 4.527 0.025 0.000 0.330 130 F C 1.744 177.374 175.800 -0.284 0.000 1.056 130 F CA -0.338 57.491 58.000 -0.285 0.000 0.964 130 F CB 2.132 40.833 39.000 -0.499 0.000 1.258 130 F HN 0.701 nan 8.300 nan 0.000 0.484 131 T N -1.689 112.865 114.554 -0.000 0.000 2.867 131 T HA 0.050 4.416 4.350 0.027 0.000 0.268 131 T C 0.673 175.361 174.700 -0.020 0.000 1.057 131 T CA 0.904 62.997 62.100 -0.011 0.000 1.136 131 T CB -0.144 68.722 68.868 -0.004 0.000 0.874 131 T HN 0.436 nan 8.240 nan 0.000 0.466 132 R N 0.541 120.998 120.500 -0.072 0.000 2.628 132 R HA 0.478 4.834 4.340 0.027 0.000 0.288 132 R C -1.305 174.835 176.300 -0.266 0.000 0.980 132 R CA -0.738 55.320 56.100 -0.070 0.000 0.891 132 R CB 1.500 31.816 30.300 0.026 0.000 1.188 132 R HN 0.357 nan 8.270 nan 0.000 0.450 133 H N 3.791 122.818 119.070 -0.072 0.000 2.589 133 H HA 0.239 4.802 4.556 0.011 0.000 0.335 133 H C 0.269 175.645 175.328 0.080 0.000 1.019 133 H CA -0.627 55.335 56.048 -0.144 0.000 1.213 133 H CB 1.532 30.927 29.762 -0.612 0.000 1.472 133 H HN 0.524 nan 8.280 nan 0.000 0.508 134 L N 2.426 123.749 121.223 0.168 0.000 3.717 134 L HA -0.290 4.066 4.340 0.027 0.000 0.414 134 L C 1.236 178.194 176.870 0.146 0.000 1.228 134 L CA 0.884 55.816 54.840 0.154 0.000 0.918 134 L CB -1.850 40.334 42.059 0.207 0.000 1.865 134 L HN 1.112 nan 8.230 nan 0.000 0.922 135 G N -1.537 107.333 108.800 0.118 0.000 2.162 135 G HA2 -0.297 3.679 3.960 0.027 0.000 0.260 135 G HA3 -0.297 3.679 3.960 0.027 0.000 0.260 135 G C 0.313 175.296 174.900 0.137 0.000 0.976 135 G CA 0.814 45.978 45.100 0.106 0.000 0.655 135 G HN 0.487 nan 8.290 nan 0.000 0.533 136 K N 0.044 120.573 120.400 0.215 0.000 2.281 136 K HA 0.630 4.966 4.320 0.027 0.000 0.242 136 K C 0.342 177.112 176.600 0.283 0.000 0.971 136 K CA -0.307 56.132 56.287 0.253 0.000 0.834 136 K CB 1.760 34.453 32.500 0.321 0.000 1.181 136 K HN 0.133 nan 8.250 nan 0.000 0.435 137 S N 0.953 116.795 115.700 0.236 0.000 2.579 137 S HA 0.007 4.493 4.470 0.027 0.000 0.275 137 S C 1.334 176.126 174.600 0.320 0.000 1.345 137 S CA -0.398 57.924 58.200 0.204 0.000 1.031 137 S CB 0.332 63.620 63.200 0.146 0.000 0.892 137 S HN 0.571 nan 8.310 nan 0.000 0.529 138 I N 4.484 125.180 120.570 0.210 0.000 2.399 138 I HA -0.094 4.091 4.170 0.027 0.000 0.254 138 I C 2.021 178.321 176.117 0.306 0.000 1.146 138 I CA 2.049 63.490 61.300 0.234 0.000 1.412 138 I CB -0.746 37.331 38.000 0.128 0.000 1.076 138 I HN 0.756 nan 8.210 nan 0.000 0.432 139 A N -0.744 122.208 122.820 0.221 0.000 2.208 139 A HA -0.045 4.291 4.320 0.027 0.000 0.209 139 A C 1.226 178.902 177.584 0.154 0.000 1.161 139 A CA 0.065 52.200 52.037 0.162 0.000 0.782 139 A CB -0.775 18.293 19.000 0.114 0.000 0.816 139 A HN 0.492 nan 8.150 nan 0.000 0.477 140 D N 0.732 121.254 120.400 0.203 0.000 2.472 140 D HA -0.041 4.615 4.640 0.027 0.000 0.237 140 D C 1.130 177.421 176.300 -0.015 0.000 1.141 140 D CA 0.604 54.650 54.000 0.077 0.000 0.875 140 D CB 0.765 41.588 40.800 0.039 0.000 1.192 140 D HN 0.515 nan 8.370 nan 0.000 0.450 141 K N 2.599 122.963 120.400 -0.059 0.000 2.211 141 K HA -0.229 4.107 4.320 0.027 0.000 0.204 141 K C 1.632 178.135 176.600 -0.161 0.000 1.047 141 K CA 1.297 57.542 56.287 -0.070 0.000 0.935 141 K CB -0.036 32.433 32.500 -0.051 0.000 0.728 141 K HN 0.458 nan 8.250 nan 0.000 0.452 142 E N 0.311 120.300 120.200 -0.353 0.000 2.130 142 E HA -0.191 4.175 4.350 0.027 0.000 0.196 142 E C 0.751 177.043 176.600 -0.514 0.000 0.998 142 E CA 1.438 57.502 56.400 -0.561 0.000 0.806 142 E CB -0.024 29.097 29.700 -0.965 0.000 0.738 142 E HN 0.540 nan 8.360 nan 0.000 0.459 143 F N -1.099 118.863 119.950 0.019 0.000 2.678 143 F HA 0.299 4.845 4.527 0.032 0.000 0.305 143 F C 1.867 177.663 175.800 -0.008 0.000 1.090 143 F CA -0.275 57.727 58.000 0.003 0.000 1.272 143 F CB -0.006 39.011 39.000 0.029 0.000 1.060 143 F HN -0.135 nan 8.300 nan 0.000 0.576 144 R N 1.928 122.488 120.500 0.101 0.000 2.091 144 R HA -0.086 4.270 4.340 0.027 0.000 0.238 144 R C -0.912 175.398 176.300 0.017 0.000 1.136 144 R CA 1.736 57.873 56.100 0.061 0.000 0.959 144 R CB -1.783 28.549 30.300 0.054 0.000 0.856 144 R HN 0.102 nan 8.270 nan 0.000 0.437 145 P HA -0.132 nan 4.420 nan 0.000 0.216 145 P C 1.150 178.428 177.300 -0.037 0.000 1.150 145 P CA 1.145 64.237 63.100 -0.012 0.000 0.837 145 P CB 0.008 31.707 31.700 -0.002 0.000 0.786 146 V N -0.567 119.346 119.914 -0.002 0.000 2.358 146 V HA -0.217 3.919 4.120 0.027 0.000 0.246 146 V C 2.421 178.475 176.094 -0.067 0.000 1.047 146 V CA 1.616 63.906 62.300 -0.017 0.000 1.035 146 V CB -1.291 30.546 31.823 0.023 0.000 0.658 146 V HN 0.067 nan 8.190 nan 0.000 0.452 147 L N 0.314 121.496 121.223 -0.069 0.000 2.083 147 L HA -0.129 4.227 4.340 0.027 0.000 0.209 147 L C 2.751 179.417 176.870 -0.340 0.000 1.083 147 L CA 1.529 56.281 54.840 -0.147 0.000 0.752 147 L CB -0.922 41.076 42.059 -0.102 0.000 0.899 147 L HN 0.352 nan 8.230 nan 0.000 0.433 148 A N -0.356 122.226 122.820 -0.395 0.000 1.933 148 A HA -0.257 4.079 4.320 0.027 0.000 0.218 148 A C 2.249 179.583 177.584 -0.417 0.000 1.175 148 A CA 1.686 53.315 52.037 -0.681 0.000 0.628 148 A CB -0.460 18.332 19.000 -0.347 0.000 0.814 148 A HN 0.360 nan 8.150 nan 0.000 0.444 149 Q N -0.115 119.552 119.800 -0.222 0.000 2.084 149 Q HA -0.028 4.328 4.340 0.027 0.000 0.202 149 Q C 2.080 177.994 176.000 -0.144 0.000 0.978 149 Q CA 2.089 57.809 55.803 -0.139 0.000 0.844 149 Q CB -0.640 28.049 28.738 -0.081 0.000 0.898 149 Q HN 0.565 nan 8.270 nan 0.000 0.426 150 A N -0.021 122.705 122.820 -0.157 0.000 1.933 150 A HA -0.027 4.309 4.320 0.027 0.000 0.218 150 A C 2.223 179.705 177.584 -0.171 0.000 1.175 150 A CA 1.763 53.724 52.037 -0.127 0.000 0.628 150 A CB -0.991 17.951 19.000 -0.096 0.000 0.814 150 A HN 0.473 nan 8.150 nan 0.000 0.444 151 A N -0.131 122.526 122.820 -0.272 0.000 1.873 151 A HA -0.137 4.198 4.320 0.027 0.000 0.215 151 A C 2.122 179.515 177.584 -0.319 0.000 1.186 151 A CA 1.949 53.808 52.037 -0.296 0.000 0.616 151 A CB -0.491 18.250 19.000 -0.432 0.000 0.823 151 A HN 0.527 nan 8.150 nan 0.000 0.442 152 K N -0.392 119.865 120.400 -0.238 0.000 2.032 152 K HA -0.054 4.282 4.320 0.027 0.000 0.209 152 K C 1.475 178.024 176.600 -0.086 0.000 1.048 152 K CA 1.582 57.789 56.287 -0.134 0.000 0.927 152 K CB -0.267 32.192 32.500 -0.068 0.000 0.712 152 K HN 0.459 nan 8.250 nan 0.000 0.441 153 L N 0.057 121.248 121.223 -0.054 0.000 2.592 153 L HA 0.053 4.409 4.340 0.027 0.000 0.227 153 L C -0.211 176.757 176.870 0.164 0.000 1.127 153 L CA 0.092 54.973 54.840 0.068 0.000 0.884 153 L CB -0.374 41.698 42.059 0.022 0.000 1.065 153 L HN 0.441 nan 8.230 nan 0.000 0.457 154 H N -1.469 117.587 119.070 -0.023 0.000 2.862 154 H HA -0.109 4.464 4.556 0.028 0.000 0.290 154 H C 0.020 175.330 175.328 -0.030 0.000 1.211 154 H CA -0.009 56.026 56.048 -0.021 0.000 1.140 154 H CB -1.909 27.844 29.762 -0.015 0.000 1.341 154 H HN 0.086 nan 8.280 nan 0.000 0.392 155 V N 3.200 123.131 119.914 0.028 0.000 2.432 155 V HA 0.162 4.298 4.120 0.027 0.000 0.271 155 V C -1.372 174.731 176.094 0.016 0.000 1.046 155 V CA -1.045 61.264 62.300 0.014 0.000 0.945 155 V CB 1.310 33.128 31.823 -0.008 0.000 0.992 155 V HN 0.089 nan 8.190 nan 0.000 0.471 156 P HA 0.281 nan 4.420 nan 0.000 0.275 156 P C -0.943 176.465 177.300 0.180 0.000 1.227 156 P CA -0.150 62.980 63.100 0.050 0.000 0.781 156 P CB 0.941 32.651 31.700 0.017 0.000 0.906 157 L N 2.761 124.059 121.223 0.125 0.000 2.329 157 L HA 0.465 4.821 4.340 0.027 0.000 0.279 157 L C 0.346 177.337 176.870 0.201 0.000 1.014 157 L CA -0.667 54.288 54.840 0.191 0.000 0.814 157 L CB 1.586 43.702 42.059 0.095 0.000 1.257 157 L HN 0.324 nan 8.230 nan 0.000 0.424 158 W N 4.519 125.717 121.300 -0.170 0.000 2.331 158 W HA 0.398 5.072 4.660 0.023 0.000 0.306 158 W C -0.207 176.258 176.519 -0.090 0.000 1.162 158 W CA -0.633 56.581 57.345 -0.220 0.000 1.232 158 W CB 1.670 30.805 29.460 -0.541 0.000 1.235 158 W HN 0.368 nan 8.180 nan 0.000 0.479 159 M N 4.606 124.298 119.600 0.153 0.000 2.180 159 M HA 0.243 4.739 4.480 0.027 0.000 0.350 159 M C -0.682 175.636 176.300 0.031 0.000 1.125 159 M CA -0.117 55.221 55.300 0.064 0.000 1.031 159 M CB 1.028 33.664 32.600 0.060 0.000 1.623 159 M HN 0.336 nan 8.290 nan 0.000 0.451 160 H N 5.812 124.714 119.070 -0.280 0.000 2.524 160 H HA 0.593 5.163 4.556 0.024 0.000 0.353 160 H C -2.786 172.395 175.328 -0.244 0.000 1.136 160 H CA -1.679 54.142 56.048 -0.377 0.000 1.193 160 H CB 2.402 31.805 29.762 -0.598 0.000 1.558 160 H HN 0.431 nan 8.280 nan 0.000 0.515 161 P HA 0.079 nan 4.420 nan 0.000 0.277 161 P C -0.804 176.247 177.300 -0.416 0.000 1.240 161 P CA -0.252 62.563 63.100 -0.474 0.000 0.798 161 P CB 2.032 33.387 31.700 -0.576 0.000 0.979 162 V N 3.654 123.513 119.914 -0.091 0.000 2.876 162 V HA 0.429 4.565 4.120 0.027 0.000 0.312 162 V C -0.768 175.508 176.094 0.303 0.000 1.085 162 V CA -1.040 61.294 62.300 0.056 0.000 0.945 162 V CB 1.331 33.191 31.823 0.061 0.000 1.017 162 V HN 0.219 nan 8.190 nan 0.000 0.428 163 F N 3.488 123.784 119.950 0.576 0.000 2.607 163 F HA 0.210 4.751 4.527 0.023 0.000 0.374 163 F C 0.789 176.697 175.800 0.179 0.000 1.104 163 F CA 0.187 58.371 58.000 0.307 0.000 1.296 163 F CB 0.139 39.242 39.000 0.173 0.000 1.085 163 F HN 0.524 nan 8.300 nan 0.000 0.584 164 D N 2.724 123.330 120.400 0.342 0.000 2.347 164 D HA 0.332 4.988 4.640 0.027 0.000 0.235 164 D C 0.739 177.135 176.300 0.160 0.000 1.149 164 D CA -0.093 54.029 54.000 0.203 0.000 0.850 164 D CB 1.316 42.211 40.800 0.159 0.000 1.061 164 D HN 0.574 nan 8.370 nan 0.000 0.487 165 A N 4.878 127.770 122.820 0.121 0.000 2.067 165 A HA -0.141 4.195 4.320 0.027 0.000 0.219 165 A C 1.991 179.599 177.584 0.040 0.000 1.158 165 A CA 0.827 52.901 52.037 0.062 0.000 0.661 165 A CB -0.170 18.857 19.000 0.044 0.000 0.801 165 A HN 0.646 nan 8.150 nan 0.000 0.452 166 R N 0.068 120.602 120.500 0.056 0.000 2.193 166 R HA -0.036 4.320 4.340 0.027 0.000 0.229 166 R C 0.013 176.341 176.300 0.046 0.000 1.110 166 R CA 0.862 56.990 56.100 0.046 0.000 0.988 166 R CB -0.151 30.182 30.300 0.056 0.000 0.871 166 R HN 0.381 nan 8.270 nan 0.000 0.458 167 K N 1.531 121.967 120.400 0.061 0.000 2.211 167 K HA 0.264 4.600 4.320 0.027 0.000 0.275 167 K C -2.437 174.174 176.600 0.018 0.000 1.024 167 K CA -2.048 54.276 56.287 0.061 0.000 0.887 167 K CB 1.413 33.985 32.500 0.119 0.000 1.084 167 K HN -0.171 nan 8.250 nan 0.000 0.463 168 P HA 0.054 nan 4.420 nan 0.000 0.274 168 P C -0.893 176.380 177.300 -0.045 0.000 1.246 168 P CA -0.177 62.904 63.100 -0.031 0.000 0.795 168 P CB 0.412 32.096 31.700 -0.026 0.000 1.006 169 D N -1.761 118.594 120.400 -0.074 0.000 2.837 169 D HA -0.144 4.512 4.640 0.027 0.000 0.230 169 D C -0.416 175.816 176.300 -0.113 0.000 1.152 169 D CA 0.707 54.654 54.000 -0.088 0.000 0.736 169 D CB -1.963 38.803 40.800 -0.058 0.000 1.084 169 D HN 0.381 nan 8.370 nan 0.000 0.429 170 N N 1.453 120.045 118.700 -0.179 0.000 2.412 170 N HA 0.194 4.950 4.740 0.027 0.000 0.254 170 N C 0.526 175.781 175.510 -0.425 0.000 1.232 170 N CA 0.520 53.392 53.050 -0.296 0.000 0.880 170 N CB 0.541 38.710 38.487 -0.530 0.000 1.076 170 N HN 0.590 nan 8.380 nan 0.000 0.458 171 N N -0.698 117.826 118.700 -0.293 0.000 2.825 171 N HA 0.277 5.033 4.740 0.027 0.000 0.253 171 N C -0.071 175.358 175.510 -0.135 0.000 1.426 171 N CA -0.796 52.106 53.050 -0.246 0.000 0.851 171 N CB 0.890 39.287 38.487 -0.150 0.000 1.470 171 N HN 0.181 nan 8.380 nan 0.000 0.517 172 L N 0.309 121.420 121.223 -0.186 0.000 2.478 172 L HA 0.076 4.432 4.340 0.027 0.000 0.223 172 L C 1.348 178.062 176.870 -0.261 0.000 1.140 172 L CA 0.278 54.956 54.840 -0.271 0.000 0.842 172 L CB -0.236 41.709 42.059 -0.189 0.000 0.953 172 L HN 0.506 nan 8.230 nan 0.000 0.452 173 V N -1.078 118.657 119.914 -0.298 0.000 2.302 173 V HA -0.149 3.987 4.120 0.027 0.000 0.243 173 V C 1.609 177.343 176.094 -0.601 0.000 1.036 173 V CA 1.836 63.810 62.300 -0.543 0.000 1.020 173 V CB -0.326 31.046 31.823 -0.753 0.000 0.657 173 V HN 0.283 nan 8.190 nan 0.000 0.453 174 F N -1.012 118.917 119.950 -0.036 0.000 2.819 174 F HA 0.222 4.764 4.527 0.025 0.000 0.325 174 F C 2.316 178.161 175.800 0.075 0.000 1.041 174 F CA 0.240 58.241 58.000 0.002 0.000 1.184 174 F CB -0.478 38.509 39.000 -0.022 0.000 1.019 174 F HN -0.094 nan 8.300 nan 0.000 0.590 175 S N -0.039 115.807 115.700 0.244 0.000 2.356 175 S HA -0.194 4.292 4.470 0.027 0.000 0.223 175 S C 1.700 176.510 174.600 0.350 0.000 1.032 175 S CA 1.281 59.660 58.200 0.299 0.000 1.005 175 S CB -0.491 62.888 63.200 0.298 0.000 0.867 175 S HN 0.365 nan 8.310 nan 0.000 0.449 176 W N 2.016 123.391 121.300 0.125 0.000 2.350 176 W HA -0.045 4.628 4.660 0.023 0.000 0.289 176 W C 2.079 178.616 176.519 0.029 0.000 1.215 176 W CA 0.896 58.218 57.345 -0.038 0.000 1.236 176 W CB -0.925 28.416 29.460 -0.197 0.000 1.130 176 W HN 0.408 nan 8.180 nan 0.000 0.541 177 E N -1.692 118.693 120.200 0.310 0.000 2.230 177 E HA -0.159 4.207 4.350 0.027 0.000 0.192 177 E C 1.798 178.547 176.600 0.249 0.000 0.987 177 E CA 0.816 57.356 56.400 0.234 0.000 0.841 177 E CB -0.786 29.030 29.700 0.193 0.000 0.783 177 E HN 0.206 nan 8.360 nan 0.000 0.481 178 Y N 1.912 122.301 120.300 0.147 0.000 2.200 178 Y HA -0.152 4.416 4.550 0.030 0.000 0.290 178 Y C 1.744 177.711 175.900 0.111 0.000 1.137 178 Y CA 1.331 59.494 58.100 0.105 0.000 1.163 178 Y CB 0.112 38.627 38.460 0.091 0.000 0.988 178 Y HN -0.076 nan 8.280 nan 0.000 0.518 179 E N 0.466 120.696 120.200 0.050 0.000 2.110 179 E HA -0.189 4.177 4.350 0.027 0.000 0.193 179 E C 2.387 178.964 176.600 -0.040 0.000 0.988 179 E CA 1.343 57.723 56.400 -0.033 0.000 0.804 179 E CB -0.591 29.181 29.700 0.121 0.000 0.745 179 E HN 0.531 nan 8.360 nan 0.000 0.458 180 L N 0.707 121.938 121.223 0.013 0.000 2.046 180 L HA -0.172 4.184 4.340 0.027 0.000 0.208 180 L C 2.485 179.342 176.870 -0.021 0.000 1.077 180 L CA 1.081 55.913 54.840 -0.014 0.000 0.747 180 L CB -0.283 41.782 42.059 0.010 0.000 0.896 180 L HN 0.022 nan 8.230 nan 0.000 0.432 181 S N -1.048 114.657 115.700 0.009 0.000 2.357 181 S HA -0.160 4.326 4.470 0.027 0.000 0.221 181 S C 1.918 176.535 174.600 0.029 0.000 1.031 181 S CA 0.777 59.009 58.200 0.054 0.000 0.982 181 S CB -0.169 63.091 63.200 0.101 0.000 0.853 181 S HN 0.381 nan 8.310 nan 0.000 0.458 182 Q N 1.319 121.044 119.800 -0.124 0.000 2.077 182 Q HA -0.137 4.219 4.340 0.027 0.000 0.206 182 Q C 2.521 178.511 176.000 -0.017 0.000 0.989 182 Q CA 1.771 57.494 55.803 -0.133 0.000 0.853 182 Q CB -0.786 27.763 28.738 -0.316 0.000 0.907 182 Q HN 0.590 nan 8.270 nan 0.000 0.418 183 A N 0.624 123.431 122.820 -0.021 0.000 1.902 183 A HA -0.151 4.185 4.320 0.027 0.000 0.217 183 A C 2.213 179.828 177.584 0.050 0.000 1.181 183 A CA 1.516 53.565 52.037 0.021 0.000 0.623 183 A CB -0.514 18.492 19.000 0.009 0.000 0.818 183 A HN 0.309 nan 8.150 nan 0.000 0.443 184 M N -1.277 118.324 119.600 0.003 0.000 2.080 184 M HA -0.148 4.348 4.480 0.027 0.000 0.260 184 M C 2.239 178.563 176.300 0.040 0.000 1.068 184 M CA 1.607 56.886 55.300 -0.035 0.000 1.109 184 M CB -0.478 31.961 32.600 -0.268 0.000 1.342 184 M HN 0.478 nan 8.290 nan 0.000 0.405 185 L N 0.559 121.896 121.223 0.191 0.000 2.017 185 L HA -0.208 4.148 4.340 0.027 0.000 0.208 185 L C 2.275 179.241 176.870 0.161 0.000 1.073 185 L CA 1.952 56.973 54.840 0.301 0.000 0.745 185 L CB -0.675 41.599 42.059 0.359 0.000 0.894 185 L HN 0.283 nan 8.230 nan 0.000 0.432 186 Q N -0.823 119.048 119.800 0.119 0.000 2.084 186 Q HA -0.187 4.169 4.340 0.027 0.000 0.202 186 Q C 2.268 178.324 176.000 0.094 0.000 0.978 186 Q CA 2.059 57.920 55.803 0.097 0.000 0.844 186 Q CB -0.257 28.530 28.738 0.082 0.000 0.898 186 Q HN 0.534 nan 8.270 nan 0.000 0.426 187 L N -0.532 120.751 121.223 0.100 0.000 2.017 187 L HA -0.198 4.158 4.340 0.027 0.000 0.208 187 L C 2.332 179.236 176.870 0.056 0.000 1.073 187 L CA 0.823 55.709 54.840 0.077 0.000 0.745 187 L CB -0.576 41.556 42.059 0.121 0.000 0.894 187 L HN 0.107 nan 8.230 nan 0.000 0.432 188 V N 0.473 120.434 119.914 0.079 0.000 2.255 188 V HA -0.337 3.799 4.120 0.027 0.000 0.247 188 V C 2.591 178.819 176.094 0.224 0.000 1.051 188 V CA 2.354 64.714 62.300 0.099 0.000 1.018 188 V CB -0.797 30.929 31.823 -0.162 0.000 0.641 188 V HN 0.686 nan 8.190 nan 0.000 0.445 189 Q N 0.847 120.757 119.800 0.184 0.000 2.369 189 Q HA -0.127 4.229 4.340 0.027 0.000 0.206 189 Q C 1.779 177.848 176.000 0.114 0.000 0.963 189 Q CA 1.660 57.550 55.803 0.144 0.000 0.894 189 Q CB -0.398 28.388 28.738 0.081 0.000 0.965 189 Q HN 0.687 nan 8.270 nan 0.000 0.475 190 S N -0.102 115.660 115.700 0.104 0.000 2.671 190 S HA 0.076 4.562 4.470 0.027 0.000 0.220 190 S C -0.334 174.311 174.600 0.076 0.000 0.951 190 S CA 0.169 58.415 58.200 0.078 0.000 0.932 190 S CB 0.045 63.282 63.200 0.062 0.000 0.777 190 S HN 0.366 nan 8.310 nan 0.000 0.508 191 D N -0.162 120.308 120.400 0.117 0.000 2.870 191 D HA -0.144 4.512 4.640 0.027 0.000 0.228 191 D C 0.449 176.742 176.300 -0.012 0.000 1.147 191 D CA 0.746 54.793 54.000 0.079 0.000 0.757 191 D CB -1.737 39.108 40.800 0.075 0.000 1.091 191 D HN 0.502 nan 8.370 nan 0.000 0.429 192 L N -0.945 120.244 121.223 -0.058 0.000 2.017 192 L HA -0.088 4.268 4.340 0.027 0.000 0.208 192 L C 1.929 178.664 176.870 -0.226 0.000 1.073 192 L CA 1.879 56.619 54.840 -0.167 0.000 0.745 192 L CB -0.303 41.533 42.059 -0.372 0.000 0.894 192 L HN 0.095 nan 8.230 nan 0.000 0.432 193 F N -0.932 118.998 119.950 -0.033 0.000 2.811 193 F HA 0.040 4.586 4.527 0.032 0.000 0.301 193 F C 2.275 178.010 175.800 -0.108 0.000 1.151 193 F CA 0.173 58.127 58.000 -0.077 0.000 1.412 193 F CB -0.446 38.467 39.000 -0.144 0.000 1.113 193 F HN 0.174 nan 8.300 nan 0.000 0.579 194 Q N 0.235 120.036 119.800 0.002 0.000 2.096 194 Q HA -0.091 4.265 4.340 0.027 0.000 0.197 194 Q C 1.519 177.438 176.000 -0.136 0.000 0.964 194 Q CA 1.250 57.010 55.803 -0.071 0.000 0.838 194 Q CB -0.330 28.356 28.738 -0.086 0.000 0.906 194 Q HN 0.352 nan 8.270 nan 0.000 0.444 195 D N -0.699 119.554 120.400 -0.246 0.000 2.162 195 D HA -0.075 4.581 4.640 0.027 0.000 0.203 195 D C 0.064 175.902 176.300 -0.769 0.000 0.967 195 D CA 0.940 54.597 54.000 -0.571 0.000 0.840 195 D CB 0.170 40.485 40.800 -0.808 0.000 0.972 195 D HN 0.258 nan 8.370 nan 0.000 0.482 196 Y N -0.095 120.188 120.300 -0.028 0.000 2.584 196 Y HA 0.263 4.828 4.550 0.025 0.000 0.358 196 Y C -1.782 174.174 175.900 0.093 0.000 1.028 196 Y CA -2.017 56.075 58.100 -0.013 0.000 1.148 196 Y CB 1.340 39.758 38.460 -0.071 0.000 1.126 196 Y HN -0.120 nan 8.280 nan 0.000 0.658 197 P HA -0.185 nan 4.420 nan 0.000 0.219 197 P C 0.843 178.255 177.300 0.187 0.000 1.146 197 P CA 1.573 64.791 63.100 0.196 0.000 0.808 197 P CB 0.405 32.147 31.700 0.070 0.000 0.779 198 N N -0.302 118.495 118.700 0.162 0.000 2.398 198 N HA -0.033 4.723 4.740 0.027 0.000 0.188 198 N C 0.522 176.112 175.510 0.132 0.000 1.122 198 N CA -0.164 52.962 53.050 0.128 0.000 0.866 198 N CB -1.182 37.361 38.487 0.093 0.000 0.970 198 N HN 0.071 nan 8.380 nan 0.000 0.462 199 L N 1.384 122.719 121.223 0.186 0.000 2.499 199 L HA 0.134 4.490 4.340 0.027 0.000 0.273 199 L C -0.324 176.687 176.870 0.236 0.000 1.195 199 L CA 0.427 55.352 54.840 0.142 0.000 0.882 199 L CB 0.241 42.337 42.059 0.062 0.000 1.133 199 L HN 0.051 nan 8.230 nan 0.000 0.483 200 K N 6.998 127.473 120.400 0.126 0.000 2.293 200 K HA 0.544 4.880 4.320 0.027 0.000 0.267 200 K C -1.066 175.585 176.600 0.085 0.000 1.010 200 K CA -0.214 56.143 56.287 0.118 0.000 0.875 200 K CB 1.173 33.606 32.500 -0.110 0.000 1.106 200 K HN 0.542 nan 8.250 nan 0.000 0.450 201 I N 4.018 124.713 120.570 0.208 0.000 2.436 201 I HA 0.229 4.415 4.170 0.027 0.000 0.289 201 I C -0.929 175.292 176.117 0.174 0.000 1.010 201 I CA -1.203 60.216 61.300 0.197 0.000 1.098 201 I CB 1.543 39.773 38.000 0.382 0.000 1.266 201 I HN 0.352 nan 8.210 nan 0.000 0.434 202 L N 8.477 129.630 121.223 -0.116 0.000 2.257 202 L HA 0.444 4.800 4.340 0.027 0.000 0.290 202 L C -0.575 176.246 176.870 -0.081 0.000 1.044 202 L CA -0.175 54.521 54.840 -0.240 0.000 0.810 202 L CB 1.162 42.713 42.059 -0.846 0.000 1.193 202 L HN 0.310 nan 8.230 nan 0.000 0.425 203 V N 5.134 125.059 119.914 0.018 0.000 2.383 203 V HA 0.238 4.374 4.120 0.027 0.000 0.275 203 V C 0.220 176.333 176.094 0.032 0.000 1.036 203 V CA -0.770 61.542 62.300 0.021 0.000 0.889 203 V CB 0.622 32.411 31.823 -0.057 0.000 0.985 203 V HN 0.676 nan 8.190 nan 0.000 0.459 204 H N 5.186 124.169 119.070 -0.145 0.000 3.016 204 H HA 0.082 4.654 4.556 0.026 0.000 0.345 204 H C 0.789 175.938 175.328 -0.299 0.000 1.066 204 H CA 0.944 56.746 56.048 -0.410 0.000 1.390 204 H CB 0.049 29.313 29.762 -0.830 0.000 1.344 204 H HN 0.784 nan 8.280 nan 0.000 0.605 205 H N 1.921 120.853 119.070 -0.231 0.000 2.882 205 H HA -0.141 4.430 4.556 0.026 0.000 0.314 205 H C 0.947 176.240 175.328 -0.058 0.000 1.270 205 H CA 0.818 56.739 56.048 -0.211 0.000 1.165 205 H CB -1.993 27.621 29.762 -0.247 0.000 1.436 205 H HN 0.859 nan 8.280 nan 0.000 0.431 206 A N -1.489 121.371 122.820 0.067 0.000 2.826 206 A HA -0.052 4.284 4.320 0.027 0.000 0.274 206 A C 2.135 179.800 177.584 0.134 0.000 1.443 206 A CA 2.042 54.130 52.037 0.085 0.000 0.833 206 A CB -1.820 17.247 19.000 0.113 0.000 1.023 206 A HN 2.347 nan 8.150 nan 0.000 0.600 207 G N -3.080 105.768 108.800 0.079 0.000 2.143 207 G HA2 0.279 4.255 3.960 0.027 0.000 0.249 207 G HA3 0.279 4.255 3.960 0.027 0.000 0.249 207 G C 1.038 176.038 174.900 0.168 0.000 0.981 207 G CA 1.186 46.379 45.100 0.154 0.000 0.665 207 G HN 2.870 nan 8.290 nan 0.000 0.528 208 A N -0.838 122.065 122.820 0.139 0.000 5.236 208 A HA -0.324 4.012 4.320 0.027 0.000 0.326 208 A C 1.842 179.520 177.584 0.157 0.000 1.825 208 A CA 3.148 55.269 52.037 0.140 0.000 0.710 208 A CB -1.429 17.646 19.000 0.125 0.000 1.383 208 A HN 1.293 nan 8.150 nan 0.000 0.386 209 M N -0.219 119.487 119.600 0.176 0.000 2.556 209 M HA 0.102 4.598 4.480 0.027 0.000 0.245 209 M C 1.686 178.123 176.300 0.228 0.000 1.128 209 M CA 0.881 56.333 55.300 0.254 0.000 1.069 209 M CB 0.039 32.804 32.600 0.276 0.000 1.469 209 M HN 0.447 nan 8.290 nan 0.000 0.494 210 V N 1.263 121.231 119.914 0.090 0.000 2.270 210 V HA -0.131 4.005 4.120 0.027 0.000 0.245 210 V C -0.491 175.384 176.094 -0.364 0.000 1.043 210 V CA 1.887 64.111 62.300 -0.127 0.000 1.014 210 V CB -1.760 30.020 31.823 -0.071 0.000 0.645 210 V HN 0.274 nan 8.190 nan 0.000 0.447 211 P HA -0.178 nan 4.420 nan 0.000 0.215 211 P C 1.703 178.895 177.300 -0.180 0.000 1.153 211 P CA 1.519 64.429 63.100 -0.316 0.000 0.853 211 P CB -0.114 31.572 31.700 -0.024 0.000 0.788 212 F N -1.508 118.283 119.950 -0.265 0.000 2.259 212 F HA 0.011 4.553 4.527 0.026 0.000 0.298 212 F C 1.220 176.641 175.800 -0.631 0.000 1.088 212 F CA 1.268 58.995 58.000 -0.454 0.000 1.358 212 F CB -0.136 38.521 39.000 -0.571 0.000 1.040 212 F HN -0.229 nan 8.300 nan 0.000 0.505 213 F N -0.426 119.510 119.950 -0.022 0.000 2.772 213 F HA 0.170 4.713 4.527 0.027 0.000 0.302 213 F C 2.022 177.715 175.800 -0.177 0.000 1.136 213 F CA 0.092 58.042 58.000 -0.084 0.000 1.322 213 F CB -0.827 38.167 39.000 -0.010 0.000 0.967 213 F HN -0.106 nan 8.300 nan 0.000 0.513 214 S N -0.844 114.762 115.700 -0.155 0.000 2.419 214 S HA -0.146 4.340 4.470 0.027 0.000 0.235 214 S C 2.413 176.994 174.600 -0.032 0.000 1.019 214 S CA 1.242 59.330 58.200 -0.187 0.000 0.982 214 S CB -0.909 62.152 63.200 -0.231 0.000 0.789 214 S HN 0.424 nan 8.310 nan 0.000 0.490 215 G N 1.851 110.649 108.800 -0.004 0.000 2.422 215 G HA2 -0.134 3.842 3.960 0.027 0.000 0.218 215 G HA3 -0.134 3.842 3.960 0.027 0.000 0.218 215 G C 1.704 176.726 174.900 0.203 0.000 1.146 215 G CA 0.473 45.632 45.100 0.098 0.000 0.769 215 G HN 0.514 nan 8.290 nan 0.000 0.547 216 R N -0.173 120.397 120.500 0.117 0.000 2.062 216 R HA 0.084 4.440 4.340 0.027 0.000 0.231 216 R C 2.619 178.961 176.300 0.069 0.000 1.136 216 R CA 1.043 57.201 56.100 0.098 0.000 0.948 216 R CB -0.451 29.890 30.300 0.069 0.000 0.845 216 R HN 0.354 nan 8.270 nan 0.000 0.430 217 I N 1.403 121.961 120.570 -0.020 0.000 2.113 217 I HA -0.335 3.851 4.170 0.027 0.000 0.242 217 I C 1.584 177.699 176.117 -0.004 0.000 1.064 217 I CA 1.438 62.679 61.300 -0.098 0.000 1.320 217 I CB -0.437 37.372 38.000 -0.318 0.000 1.028 217 I HN 0.146 nan 8.210 nan 0.000 0.406 218 D N -0.374 120.031 120.400 0.009 0.000 2.218 218 D HA -0.178 4.478 4.640 0.027 0.000 0.204 218 D C 1.897 178.099 176.300 -0.164 0.000 0.976 218 D CA 1.497 55.460 54.000 -0.061 0.000 0.853 218 D CB -0.236 40.501 40.800 -0.106 0.000 0.939 218 D HN 0.523 nan 8.370 nan 0.000 0.481 219 H N -1.415 117.661 119.070 0.010 0.000 2.654 219 H HA 0.321 4.893 4.556 0.026 0.000 0.264 219 H C 1.769 177.105 175.328 0.014 0.000 0.954 219 H CA 0.102 56.157 56.048 0.011 0.000 1.199 219 H CB 0.679 30.443 29.762 0.003 0.000 1.446 219 H HN 0.071 nan 8.280 nan 0.000 0.516 220 I N -0.440 120.197 120.570 0.112 0.000 2.810 220 I HA 0.036 4.222 4.170 0.027 0.000 0.262 220 I C -0.130 176.025 176.117 0.063 0.000 1.131 220 I CA 0.238 61.583 61.300 0.074 0.000 1.453 220 I CB 0.359 38.392 38.000 0.055 0.000 1.161 220 I HN -0.031 nan 8.210 nan 0.000 0.444 221 L N 1.280 122.547 121.223 0.074 0.000 2.399 221 L HA 0.192 4.548 4.340 0.027 0.000 0.265 221 L C -0.043 176.883 176.870 0.092 0.000 1.089 221 L CA -0.496 54.404 54.840 0.100 0.000 0.802 221 L CB 0.256 42.427 42.059 0.186 0.000 1.180 221 L HN 0.149 nan 8.230 nan 0.000 0.454 222 D N -0.083 120.382 120.400 0.108 0.000 2.371 222 D HA -0.022 4.634 4.640 0.027 0.000 0.242 222 D C 0.868 177.251 176.300 0.138 0.000 1.218 222 D CA -0.413 53.654 54.000 0.111 0.000 0.945 222 D CB 0.518 41.389 40.800 0.119 0.000 1.137 222 D HN 0.583 nan 8.370 nan 0.000 0.464 223 E N 0.414 120.667 120.200 0.089 0.000 2.065 223 E HA -0.282 4.084 4.350 0.027 0.000 0.201 223 E C 1.694 178.337 176.600 0.072 0.000 1.016 223 E CA 2.069 58.505 56.400 0.059 0.000 0.818 223 E CB -0.070 29.647 29.700 0.027 0.000 0.749 223 E HN 0.518 nan 8.360 nan 0.000 0.453 224 K N -1.368 119.075 120.400 0.072 0.000 2.057 224 K HA -0.161 4.175 4.320 0.027 0.000 0.207 224 K C 2.265 178.831 176.600 -0.056 0.000 1.049 224 K CA 1.681 57.954 56.287 -0.024 0.000 0.931 224 K CB -0.268 32.173 32.500 -0.097 0.000 0.714 224 K HN 0.351 nan 8.250 nan 0.000 0.440 225 H N -0.380 118.756 119.070 0.110 0.000 2.415 225 H HA 0.097 4.668 4.556 0.025 0.000 0.297 225 H C 1.910 177.413 175.328 0.291 0.000 1.048 225 H CA 1.018 57.169 56.048 0.172 0.000 1.365 225 H CB -0.037 29.826 29.762 0.169 0.000 1.421 225 H HN 0.222 nan 8.280 nan 0.000 0.533 226 A N 0.869 123.900 122.820 0.352 0.000 1.883 226 A HA -0.203 4.133 4.320 0.027 0.000 0.217 226 A C 2.005 179.776 177.584 0.312 0.000 1.186 226 A CA 1.528 53.759 52.037 0.324 0.000 0.624 226 A CB -0.224 18.869 19.000 0.156 0.000 0.822 226 A HN 0.290 nan 8.150 nan 0.000 0.444 227 Q N -0.136 119.762 119.800 0.164 0.000 2.369 227 Q HA -0.094 4.262 4.340 0.027 0.000 0.206 227 Q C 0.980 177.008 176.000 0.046 0.000 0.963 227 Q CA 1.031 56.874 55.803 0.067 0.000 0.894 227 Q CB -0.401 28.329 28.738 -0.013 0.000 0.965 227 Q HN 0.606 nan 8.270 nan 0.000 0.475 228 D N -0.268 120.184 120.400 0.086 0.000 2.264 228 D HA -0.076 4.580 4.640 0.027 0.000 0.208 228 D C 1.226 177.512 176.300 -0.023 0.000 0.966 228 D CA 0.456 54.436 54.000 -0.033 0.000 0.864 228 D CB -0.175 40.650 40.800 0.041 0.000 0.933 228 D HN 0.209 nan 8.370 nan 0.000 0.499 229 F N 1.075 121.151 119.950 0.210 0.000 2.365 229 F HA -0.030 4.514 4.527 0.028 0.000 0.300 229 F C 2.133 178.202 175.800 0.450 0.000 1.090 229 F CA 0.820 59.089 58.000 0.449 0.000 1.408 229 F CB 0.091 39.339 39.000 0.414 0.000 1.060 229 F HN -0.134 nan 8.300 nan 0.000 0.534 230 K N -0.076 120.473 120.400 0.247 0.000 2.418 230 K HA -0.038 4.298 4.320 0.027 0.000 0.195 230 K C 1.689 178.217 176.600 -0.121 0.000 1.035 230 K CA 0.368 56.633 56.287 -0.036 0.000 1.003 230 K CB 0.018 32.313 32.500 -0.343 0.000 0.793 230 K HN 0.196 nan 8.250 nan 0.000 0.494 231 K N 0.434 120.659 120.400 -0.292 0.000 2.288 231 K HA 0.015 4.351 4.320 0.027 0.000 0.201 231 K C 0.542 176.908 176.600 -0.390 0.000 1.048 231 K CA 0.469 56.424 56.287 -0.554 0.000 0.956 231 K CB -0.055 31.659 32.500 -1.310 0.000 0.746 231 K HN 0.000 nan 8.250 nan 0.000 0.461 232 F N 0.858 120.769 119.950 -0.065 0.000 2.506 232 F HA 0.018 4.559 4.527 0.023 0.000 0.351 232 F C 0.812 176.600 175.800 -0.021 0.000 1.136 232 F CA -0.112 57.934 58.000 0.077 0.000 1.298 232 F CB 0.090 39.199 39.000 0.182 0.000 1.145 232 F HN -0.098 nan 8.300 nan 0.000 0.593 233 Y N 1.129 121.508 120.300 0.131 0.000 2.352 233 Y HA 0.558 5.123 4.550 0.025 0.000 0.326 233 Y C 0.077 175.871 175.900 -0.177 0.000 1.166 233 Y CA -0.963 57.084 58.100 -0.090 0.000 1.182 233 Y CB 1.499 39.814 38.460 -0.242 0.000 1.216 233 Y HN 0.391 nan 8.280 nan 0.000 0.474 234 V N -0.889 118.945 119.914 -0.134 0.000 2.914 234 V HA 0.651 4.787 4.120 0.027 0.000 0.314 234 V C -0.837 175.225 176.094 -0.053 0.000 1.084 234 V CA -1.000 61.206 62.300 -0.155 0.000 0.963 234 V CB 1.780 33.408 31.823 -0.324 0.000 1.025 234 V HN 0.784 nan 8.190 nan 0.000 0.432 235 D N 1.385 121.780 120.400 -0.008 0.000 2.511 235 D HA 0.410 5.066 4.640 0.027 0.000 0.276 235 D C 0.819 177.144 176.300 0.042 0.000 1.220 235 D CA 0.284 54.303 54.000 0.032 0.000 1.077 235 D CB 0.963 41.824 40.800 0.101 0.000 1.126 235 D HN 0.865 nan 8.370 nan 0.000 0.583 236 T N -4.481 110.102 114.554 0.049 0.000 3.215 236 T HA 0.483 4.849 4.350 0.027 0.000 0.271 236 T C 0.690 175.428 174.700 0.062 0.000 1.012 236 T CA -0.330 61.812 62.100 0.070 0.000 0.899 236 T CB -0.434 68.504 68.868 0.116 0.000 1.089 236 T HN 0.567 nan 8.240 nan 0.000 0.552 237 A N 2.364 125.210 122.820 0.044 0.000 3.026 237 A HA 0.576 4.912 4.320 0.027 0.000 0.272 237 A C 0.991 178.644 177.584 0.115 0.000 1.782 237 A CA -0.595 51.474 52.037 0.054 0.000 1.451 237 A CB -1.402 17.581 19.000 -0.027 0.000 1.081 237 A HN 0.904 nan 8.150 nan 0.000 0.611 238 I N -2.369 118.237 120.570 0.060 0.000 3.817 238 I HA 0.352 4.538 4.170 0.027 0.000 0.325 238 I C -0.061 176.061 176.117 0.008 0.000 1.550 238 I CA -0.521 60.784 61.300 0.008 0.000 1.100 238 I CB -0.092 37.919 38.000 0.018 0.000 1.216 238 I HN 0.191 nan 8.210 nan 0.000 0.481 239 L N 2.316 123.560 121.223 0.033 0.000 3.597 239 L HA -0.245 4.111 4.340 0.027 0.000 0.440 239 L C 0.863 177.761 176.870 0.046 0.000 1.277 239 L CA 0.633 55.497 54.840 0.040 0.000 0.852 239 L CB -2.253 39.816 42.059 0.016 0.000 1.708 239 L HN 0.930 nan 8.230 nan 0.000 0.885 240 G N -1.044 107.795 108.800 0.065 0.000 2.659 240 G HA2 -0.156 3.820 3.960 0.027 0.000 0.214 240 G HA3 -0.156 3.820 3.960 0.027 0.000 0.214 240 G C 0.037 174.971 174.900 0.058 0.000 1.191 240 G CA 0.041 45.181 45.100 0.066 0.000 1.141 240 G HN 0.788 nan 8.290 nan 0.000 0.581 241 N N -0.119 118.608 118.700 0.046 0.000 2.610 241 N HA -0.143 4.612 4.740 0.027 0.000 0.271 241 N C 1.201 176.740 175.510 0.049 0.000 1.146 241 N CA 1.820 54.894 53.050 0.040 0.000 0.711 241 N CB -1.158 37.348 38.487 0.031 0.000 0.883 241 N HN 0.986 nan 8.380 nan 0.000 0.548 242 T N 0.827 115.410 114.554 0.048 0.000 2.652 242 T HA -0.110 4.256 4.350 0.027 0.000 0.267 242 T C -0.817 173.912 174.700 0.049 0.000 1.039 242 T CA 2.065 64.195 62.100 0.049 0.000 1.153 242 T CB -0.510 68.386 68.868 0.045 0.000 0.863 242 T HN 0.469 nan 8.240 nan 0.000 0.428 243 P HA 0.065 nan 4.420 nan 0.000 0.220 243 P C 1.264 178.603 177.300 0.064 0.000 1.148 243 P CA 1.099 64.230 63.100 0.051 0.000 0.803 243 P CB -0.153 31.576 31.700 0.048 0.000 0.782 244 A N 0.126 122.985 122.820 0.065 0.000 1.929 244 A HA -0.066 4.270 4.320 0.027 0.000 0.216 244 A C 2.354 179.992 177.584 0.090 0.000 1.176 244 A CA 0.970 53.054 52.037 0.078 0.000 0.628 244 A CB -1.479 17.555 19.000 0.057 0.000 0.816 244 A HN 0.109 nan 8.150 nan 0.000 0.444 245 L N -0.905 120.366 121.223 0.079 0.000 2.083 245 L HA -0.223 4.133 4.340 0.027 0.000 0.209 245 L C 2.822 179.745 176.870 0.088 0.000 1.083 245 L CA 1.604 56.495 54.840 0.085 0.000 0.752 245 L CB -0.420 41.680 42.059 0.067 0.000 0.899 245 L HN 0.447 nan 8.230 nan 0.000 0.433 246 Q N 0.529 120.373 119.800 0.073 0.000 2.046 246 Q HA -0.223 4.133 4.340 0.027 0.000 0.200 246 Q C 2.064 178.111 176.000 0.078 0.000 0.975 246 Q CA 1.668 57.511 55.803 0.067 0.000 0.836 246 Q CB -0.471 28.297 28.738 0.050 0.000 0.896 246 Q HN 0.334 nan 8.270 nan 0.000 0.428 247 L N 0.380 121.651 121.223 0.081 0.000 2.013 247 L HA -0.172 4.184 4.340 0.027 0.000 0.212 247 L C 2.103 179.049 176.870 0.126 0.000 1.073 247 L CA 2.561 57.451 54.840 0.083 0.000 0.753 247 L CB -1.272 40.839 42.059 0.087 0.000 0.890 247 L HN 0.261 nan 8.230 nan 0.000 0.432 248 A N -0.427 122.496 122.820 0.172 0.000 1.908 248 A HA -0.216 4.120 4.320 0.027 0.000 0.218 248 A C 2.275 180.054 177.584 0.325 0.000 1.181 248 A CA 2.268 54.485 52.037 0.300 0.000 0.627 248 A CB -0.948 18.230 19.000 0.297 0.000 0.818 248 A HN 0.571 nan 8.150 nan 0.000 0.445 249 I N -0.228 120.462 120.570 0.199 0.000 2.252 249 I HA -0.209 3.977 4.170 0.027 0.000 0.245 249 I C 1.747 177.927 176.117 0.106 0.000 1.102 249 I CA 1.313 62.705 61.300 0.153 0.000 1.385 249 I CB -0.456 37.602 38.000 0.097 0.000 1.064 249 I HN 0.215 nan 8.210 nan 0.000 0.414 250 D N 0.056 120.507 120.400 0.086 0.000 2.149 250 D HA -0.235 4.421 4.640 0.027 0.000 0.198 250 D C 1.865 178.175 176.300 0.017 0.000 0.990 250 D CA 1.497 55.522 54.000 0.042 0.000 0.839 250 D CB -0.230 40.593 40.800 0.038 0.000 0.948 250 D HN 0.387 nan 8.370 nan 0.000 0.460 251 Y N -0.350 119.891 120.300 -0.099 0.000 2.201 251 Y HA -0.154 4.411 4.550 0.026 0.000 0.292 251 Y C 1.862 177.584 175.900 -0.296 0.000 1.119 251 Y CA 1.299 59.250 58.100 -0.248 0.000 1.127 251 Y CB -0.354 37.866 38.460 -0.399 0.000 1.019 251 Y HN -0.110 nan 8.280 nan 0.000 0.514 252 Y N 0.395 120.691 120.300 -0.007 0.000 2.420 252 Y HA 0.301 4.867 4.550 0.026 0.000 0.292 252 Y C 1.344 177.100 175.900 -0.240 0.000 1.119 252 Y CA 0.634 58.651 58.100 -0.138 0.000 1.229 252 Y CB -0.385 38.121 38.460 0.076 0.000 1.026 252 Y HN 0.202 nan 8.280 nan 0.000 0.554 253 G N 0.209 109.013 108.800 0.007 0.000 2.705 253 G HA2 -0.244 3.732 3.960 0.027 0.000 0.686 253 G HA3 -0.244 3.732 3.960 0.027 0.000 0.686 253 G C 0.289 175.248 174.900 0.098 0.000 1.285 253 G CA -0.262 44.838 45.100 -0.000 0.000 0.800 253 G HN 0.197 nan 8.290 nan 0.000 0.611 254 I N 0.404 121.025 120.570 0.085 0.000 2.335 254 I HA -0.047 4.139 4.170 0.027 0.000 0.251 254 I C 1.964 178.165 176.117 0.140 0.000 1.129 254 I CA 2.383 63.744 61.300 0.103 0.000 1.402 254 I CB -0.032 38.013 38.000 0.074 0.000 1.069 254 I HN 0.533 nan 8.210 nan 0.000 0.424 255 D N -1.086 119.418 120.400 0.175 0.000 2.363 255 D HA -0.069 4.586 4.640 0.027 0.000 0.226 255 D C 1.494 177.955 176.300 0.267 0.000 1.020 255 D CA 0.888 55.017 54.000 0.215 0.000 0.892 255 D CB -0.260 40.674 40.800 0.224 0.000 0.900 255 D HN 0.562 nan 8.370 nan 0.000 0.531 256 H N -0.736 118.375 119.070 0.068 0.000 2.652 256 H HA 0.219 4.790 4.556 0.026 0.000 0.274 256 H C -0.182 175.183 175.328 0.061 0.000 1.021 256 H CA -0.005 56.056 56.048 0.022 0.000 1.187 256 H CB 1.632 31.281 29.762 -0.188 0.000 1.505 256 H HN -0.118 nan 8.280 nan 0.000 0.530 257 V N 2.662 122.676 119.914 0.166 0.000 2.384 257 V HA 0.216 4.352 4.120 0.027 0.000 0.287 257 V C -0.559 175.587 176.094 0.087 0.000 1.020 257 V CA -0.572 61.788 62.300 0.100 0.000 0.850 257 V CB 1.872 33.762 31.823 0.111 0.000 0.987 257 V HN 0.082 nan 8.190 nan 0.000 0.436 258 L N 4.875 126.139 121.223 0.068 0.000 2.365 258 L HA 0.542 4.898 4.340 0.027 0.000 0.273 258 L C -0.335 176.608 176.870 0.121 0.000 1.000 258 L CA -0.391 54.501 54.840 0.086 0.000 0.819 258 L CB 1.590 43.672 42.059 0.038 0.000 1.284 258 L HN 0.570 nan 8.230 nan 0.000 0.418 259 F N 2.127 122.076 119.950 -0.002 0.000 2.608 259 F HA 0.467 5.011 4.527 0.028 0.000 0.380 259 F C 0.633 176.473 175.800 0.068 0.000 1.083 259 F CA 0.256 58.272 58.000 0.026 0.000 1.266 259 F CB 0.123 39.191 39.000 0.113 0.000 1.076 259 F HN 0.435 nan 8.300 nan 0.000 0.574 260 G N 3.136 111.620 108.800 -0.525 0.000 2.732 260 G HA2 0.426 4.402 3.960 0.027 0.000 0.296 260 G HA3 0.426 4.402 3.960 0.027 0.000 0.296 260 G C -0.332 174.347 174.900 -0.369 0.000 1.448 260 G CA -0.198 44.656 45.100 -0.409 0.000 0.911 260 G HN 0.875 nan 8.290 nan 0.000 0.528 261 T N -2.250 112.148 114.554 -0.260 0.000 2.954 261 T HA 0.241 4.607 4.350 0.027 0.000 0.252 261 T C 0.734 175.468 174.700 0.057 0.000 0.983 261 T CA 1.177 63.205 62.100 -0.119 0.000 0.941 261 T CB 0.354 69.129 68.868 -0.154 0.000 1.141 261 T HN 0.790 nan 8.240 nan 0.000 0.500 262 D N 1.380 121.873 120.400 0.154 0.000 2.907 262 D HA -0.116 4.540 4.640 0.027 0.000 0.226 262 D C 0.253 176.737 176.300 0.306 0.000 1.141 262 D CA 0.717 54.930 54.000 0.355 0.000 0.779 262 D CB -1.530 39.493 40.800 0.373 0.000 1.095 262 D HN 0.960 nan 8.370 nan 0.000 0.430 263 A N 0.675 123.539 122.820 0.074 0.000 2.498 263 A HA 0.415 4.751 4.320 0.027 0.000 0.239 263 A C -1.108 176.351 177.584 -0.209 0.000 1.068 263 A CA -0.174 51.819 52.037 -0.073 0.000 0.766 263 A CB 0.505 19.414 19.000 -0.152 0.000 1.003 263 A HN 0.161 nan 8.150 nan 0.000 0.497 264 P HA 0.161 nan 4.420 nan 0.000 0.261 264 P C -0.290 176.869 177.300 -0.235 0.000 1.352 264 P CA -0.165 62.743 63.100 -0.320 0.000 0.891 264 P CB -0.084 31.433 31.700 -0.306 0.000 1.383 265 F N 0.979 120.968 119.950 0.065 0.000 2.485 265 F HA 0.354 4.898 4.527 0.027 0.000 0.327 265 F C 2.080 177.921 175.800 0.069 0.000 1.203 265 F CA 0.945 58.992 58.000 0.077 0.000 1.295 265 F CB -0.491 38.563 39.000 0.090 0.000 1.191 265 F HN 0.089 nan 8.300 nan 0.000 0.588 266 A N -0.647 122.353 122.820 0.300 0.000 2.617 266 A HA -0.251 4.085 4.320 0.027 0.000 0.236 266 A C 0.166 177.816 177.584 0.110 0.000 0.551 266 A CA 1.318 53.459 52.037 0.174 0.000 1.144 266 A CB -2.100 16.988 19.000 0.148 0.000 1.384 266 A HN 0.616 nan 8.150 nan 0.000 0.694 267 V N 2.652 122.621 119.914 0.092 0.000 2.334 267 V HA 0.535 4.671 4.120 0.027 0.000 0.281 267 V C 0.191 176.309 176.094 0.040 0.000 1.016 267 V CA -0.425 61.909 62.300 0.056 0.000 0.832 267 V CB 1.424 33.274 31.823 0.044 0.000 0.999 267 V HN 0.491 nan 8.190 nan 0.000 0.439 268 M N 7.165 126.790 119.600 0.041 0.000 2.233 268 M HA 0.346 4.842 4.480 0.027 0.000 0.350 268 M C -1.020 175.290 176.300 0.017 0.000 1.176 268 M CA -2.207 53.111 55.300 0.030 0.000 1.150 268 M CB 0.725 33.348 32.600 0.039 0.000 1.530 268 M HN 0.375 nan 8.290 nan 0.000 0.459 269 P HA 0.166 nan 4.420 nan 0.000 0.252 269 P C 0.246 177.530 177.300 -0.027 0.000 1.218 269 P CA 0.383 63.483 63.100 0.001 0.000 0.807 269 P CB 0.650 32.354 31.700 0.007 0.000 1.072 270 S N -0.829 114.843 115.700 -0.047 0.000 2.937 270 S HA 0.528 5.014 4.470 0.027 0.000 0.252 270 S C 0.547 175.073 174.600 -0.123 0.000 1.022 270 S CA 0.136 58.276 58.200 -0.100 0.000 1.079 270 S CB 0.688 63.816 63.200 -0.120 0.000 1.035 270 S HN 0.546 nan 8.310 nan 0.000 0.594 271 G N 1.388 110.148 108.800 -0.067 0.000 2.710 271 G HA2 0.120 4.096 3.960 0.027 0.000 0.668 271 G HA3 0.120 4.096 3.960 0.027 0.000 0.668 271 G C 0.027 174.922 174.900 -0.008 0.000 1.320 271 G CA -0.476 44.602 45.100 -0.037 0.000 0.860 271 G HN 0.726 nan 8.290 nan 0.000 0.538 272 A N -0.463 122.372 122.820 0.025 0.000 2.640 272 A HA 0.462 4.798 4.320 0.027 0.000 0.282 272 A C 1.559 179.196 177.584 0.089 0.000 1.357 272 A CA 1.276 53.346 52.037 0.055 0.000 0.946 272 A CB -0.272 18.771 19.000 0.071 0.000 1.065 272 A HN 0.798 nan 8.150 nan 0.000 0.541 273 D N 0.258 120.702 120.400 0.074 0.000 2.116 273 D HA -0.263 4.393 4.640 0.027 0.000 0.193 273 D C 1.795 178.204 176.300 0.182 0.000 0.998 273 D CA 1.942 56.045 54.000 0.172 0.000 0.836 273 D CB 0.103 40.952 40.800 0.081 0.000 0.951 273 D HN 0.732 nan 8.370 nan 0.000 0.449 274 Q N 0.230 120.089 119.800 0.098 0.000 2.016 274 Q HA -0.149 4.207 4.340 0.027 0.000 0.200 274 Q C 2.721 178.780 176.000 0.098 0.000 0.978 274 Q CA 1.829 57.679 55.803 0.079 0.000 0.833 274 Q CB -0.214 28.551 28.738 0.046 0.000 0.895 274 Q HN 0.527 nan 8.270 nan 0.000 0.427 275 I N -2.148 118.480 120.570 0.095 0.000 2.394 275 I HA -0.148 4.038 4.170 0.027 0.000 0.251 275 I C 1.956 178.148 176.117 0.125 0.000 1.136 275 I CA 1.021 62.377 61.300 0.092 0.000 1.425 275 I CB -0.297 37.746 38.000 0.071 0.000 1.079 275 I HN 0.144 nan 8.210 nan 0.000 0.425 276 I N 1.319 121.996 120.570 0.179 0.000 2.333 276 I HA -0.166 4.020 4.170 0.027 0.000 0.246 276 I C 2.555 178.848 176.117 0.293 0.000 1.106 276 I CA 1.392 62.838 61.300 0.243 0.000 1.411 276 I CB -0.623 37.559 38.000 0.303 0.000 1.082 276 I HN 0.217 nan 8.210 nan 0.000 0.420 277 T N 0.019 114.761 114.554 0.313 0.000 2.720 277 T HA -0.272 4.094 4.350 0.027 0.000 0.268 277 T C 1.833 176.670 174.700 0.228 0.000 1.037 277 T CA 1.633 63.899 62.100 0.278 0.000 1.144 277 T CB -0.257 68.664 68.868 0.087 0.000 0.864 277 T HN 0.236 nan 8.240 nan 0.000 0.444 278 Q N 1.281 121.168 119.800 0.145 0.000 2.124 278 Q HA 0.026 4.382 4.340 0.027 0.000 0.202 278 Q C 2.228 178.292 176.000 0.107 0.000 0.977 278 Q CA 1.828 57.694 55.803 0.106 0.000 0.850 278 Q CB -0.649 28.135 28.738 0.077 0.000 0.901 278 Q HN 0.519 nan 8.270 nan 0.000 0.429 279 A N -0.324 122.563 122.820 0.112 0.000 1.968 279 A HA -0.039 4.297 4.320 0.027 0.000 0.217 279 A C 2.042 179.671 177.584 0.075 0.000 1.169 279 A CA 1.150 53.240 52.037 0.088 0.000 0.638 279 A CB -0.496 18.557 19.000 0.087 0.000 0.812 279 A HN 0.463 nan 8.150 nan 0.000 0.446 280 I N -0.100 120.518 120.570 0.081 0.000 2.286 280 I HA -0.181 4.005 4.170 0.027 0.000 0.245 280 I C 1.876 178.027 176.117 0.056 0.000 1.104 280 I CA 0.790 62.086 61.300 -0.008 0.000 1.397 280 I CB -0.381 37.464 38.000 -0.258 0.000 1.072 280 I HN 0.244 nan 8.210 nan 0.000 0.417 281 N N 0.880 119.674 118.700 0.157 0.000 2.223 281 N HA -0.161 4.595 4.740 0.027 0.000 0.185 281 N C 1.111 176.674 175.510 0.087 0.000 1.016 281 N CA 1.207 54.346 53.050 0.149 0.000 0.863 281 N CB -0.334 38.239 38.487 0.144 0.000 0.983 281 N HN 0.321 nan 8.380 nan 0.000 0.429 282 D N 0.480 120.924 120.400 0.072 0.000 2.363 282 D HA 0.058 4.714 4.640 0.027 0.000 0.226 282 D C 0.428 176.756 176.300 0.046 0.000 1.020 282 D CA 0.084 54.117 54.000 0.054 0.000 0.892 282 D CB 0.104 40.934 40.800 0.050 0.000 0.900 282 D HN 0.231 nan 8.370 nan 0.000 0.531 283 L N 0.681 121.930 121.223 0.044 0.000 2.426 283 L HA 0.078 4.434 4.340 0.027 0.000 0.271 283 L C 0.864 177.755 176.870 0.035 0.000 1.169 283 L CA 0.139 55.001 54.840 0.036 0.000 0.836 283 L CB 0.667 42.742 42.059 0.027 0.000 1.112 283 L HN -0.209 nan 8.230 nan 0.000 0.465 284 T N 4.424 118.997 114.554 0.032 0.000 4.099 284 T HA 0.332 4.698 4.350 0.027 0.000 0.223 284 T C 0.122 174.839 174.700 0.028 0.000 0.968 284 T CA -0.053 62.065 62.100 0.029 0.000 0.966 284 T CB -1.200 67.683 68.868 0.025 0.000 1.328 284 T HN 0.395 nan 8.240 nan 0.000 0.783 285 I N -2.398 118.191 120.570 0.031 0.000 3.067 285 I HA 0.784 4.970 4.170 0.027 0.000 0.312 285 I C 0.411 176.549 176.117 0.036 0.000 1.073 285 I CA -1.401 59.918 61.300 0.032 0.000 1.016 285 I CB 1.766 39.785 38.000 0.031 0.000 1.227 285 I HN 0.123 nan 8.210 nan 0.000 0.456 286 S N 0.665 116.387 115.700 0.037 0.000 2.608 286 S HA 0.146 4.632 4.470 0.027 0.000 0.261 286 S C 0.415 175.046 174.600 0.052 0.000 1.314 286 S CA -0.077 58.147 58.200 0.040 0.000 0.992 286 S CB 0.871 64.093 63.200 0.037 0.000 0.935 286 S HN 0.727 nan 8.310 nan 0.000 0.564 287 D N 0.370 120.802 120.400 0.053 0.000 2.183 287 D HA -0.041 4.615 4.640 0.027 0.000 0.203 287 D C 1.762 178.108 176.300 0.077 0.000 0.969 287 D CA 0.986 55.026 54.000 0.067 0.000 0.842 287 D CB -0.258 40.575 40.800 0.054 0.000 0.957 287 D HN 0.723 nan 8.370 nan 0.000 0.484 288 K N 0.886 121.325 120.400 0.064 0.000 2.032 288 K HA -0.171 4.165 4.320 0.027 0.000 0.209 288 K C 1.234 177.883 176.600 0.082 0.000 1.048 288 K CA 1.405 57.734 56.287 0.070 0.000 0.927 288 K CB 0.150 32.684 32.500 0.057 0.000 0.712 288 K HN -0.118 nan 8.250 nan 0.000 0.441 289 D N 0.689 121.130 120.400 0.069 0.000 2.117 289 D HA -0.111 4.545 4.640 0.027 0.000 0.198 289 D C 1.770 178.104 176.300 0.056 0.000 0.982 289 D CA 1.198 55.235 54.000 0.063 0.000 0.828 289 D CB 0.027 40.856 40.800 0.048 0.000 0.967 289 D HN 0.268 nan 8.370 nan 0.000 0.464 290 K N 0.321 120.760 120.400 0.064 0.000 2.097 290 K HA -0.130 4.206 4.320 0.027 0.000 0.206 290 K C 2.130 178.827 176.600 0.162 0.000 1.049 290 K CA 0.731 57.054 56.287 0.060 0.000 0.933 290 K CB -0.033 32.556 32.500 0.148 0.000 0.717 290 K HN 0.148 nan 8.250 nan 0.000 0.442 291 Q N 1.311 121.228 119.800 0.196 0.000 2.119 291 Q HA -0.154 4.202 4.340 0.027 0.000 0.201 291 Q C 1.589 177.739 176.000 0.249 0.000 0.972 291 Q CA 1.382 57.330 55.803 0.242 0.000 0.847 291 Q CB 0.206 29.041 28.738 0.162 0.000 0.903 291 Q HN 0.198 nan 8.270 nan 0.000 0.433 292 K N 0.275 120.781 120.400 0.175 0.000 2.009 292 K HA -0.164 4.172 4.320 0.027 0.000 0.210 292 K C 2.108 178.800 176.600 0.153 0.000 1.049 292 K CA 1.729 58.115 56.287 0.166 0.000 0.929 292 K CB -0.212 32.362 32.500 0.124 0.000 0.714 292 K HN 0.259 nan 8.250 nan 0.000 0.440 293 I N 0.083 120.695 120.570 0.071 0.000 2.127 293 I HA -0.277 3.909 4.170 0.027 0.000 0.241 293 I C 2.081 178.232 176.117 0.057 0.000 1.075 293 I CA 1.397 62.694 61.300 -0.006 0.000 1.334 293 I CB -0.309 37.574 38.000 -0.194 0.000 1.040 293 I HN 0.037 nan 8.210 nan 0.000 0.405 294 F N -0.709 119.322 119.950 0.135 0.000 2.325 294 F HA -0.147 4.396 4.527 0.027 0.000 0.299 294 F C 2.318 178.256 175.800 0.230 0.000 1.090 294 F CA 1.777 59.832 58.000 0.092 0.000 1.392 294 F CB -0.377 38.598 39.000 -0.042 0.000 1.053 294 F HN 0.194 nan 8.300 nan 0.000 0.521 295 H N -2.099 117.163 119.070 0.321 0.000 1.785 295 H HA 0.109 4.681 4.556 0.027 0.000 0.156 295 H C 1.609 177.147 175.328 0.350 0.000 1.015 295 H CA 0.405 56.647 56.048 0.324 0.000 1.056 295 H CB -0.266 29.674 29.762 0.296 0.000 0.903 295 H HN -0.241 nan 8.280 nan 0.000 0.313 296 D N 0.576 121.210 120.400 0.390 0.000 2.144 296 D HA -0.122 4.534 4.640 0.027 0.000 0.200 296 D C 1.353 177.773 176.300 0.201 0.000 0.978 296 D CA 0.882 55.075 54.000 0.322 0.000 0.833 296 D CB -0.126 40.841 40.800 0.279 0.000 0.961 296 D HN 0.347 nan 8.370 nan 0.000 0.470 297 N N 0.208 119.004 118.700 0.159 0.000 2.166 297 N HA -0.179 4.577 4.740 0.027 0.000 0.186 297 N C 1.727 177.241 175.510 0.007 0.000 1.019 297 N CA 0.467 53.573 53.050 0.094 0.000 0.856 297 N CB -0.593 37.961 38.487 0.111 0.000 0.993 297 N HN 0.314 nan 8.380 nan 0.000 0.426 298 Y N 0.853 121.078 120.300 -0.124 0.000 2.114 298 Y HA -0.289 4.276 4.550 0.026 0.000 0.282 298 Y C 1.792 177.513 175.900 -0.297 0.000 1.165 298 Y CA 1.664 59.603 58.100 -0.269 0.000 1.148 298 Y CB -0.694 37.538 38.460 -0.379 0.000 0.972 298 Y HN 0.022 nan 8.280 nan 0.000 0.504 299 Y N -0.310 119.850 120.300 -0.234 0.000 2.314 299 Y HA -0.149 4.417 4.550 0.027 0.000 0.293 299 Y C 2.778 178.546 175.900 -0.220 0.000 1.129 299 Y CA 1.434 59.360 58.100 -0.290 0.000 1.201 299 Y CB -0.810 37.577 38.460 -0.122 0.000 0.999 299 Y HN 0.086 nan 8.280 nan 0.000 0.541 300 S N 0.236 115.927 115.700 -0.014 0.000 2.368 300 S HA -0.199 4.287 4.470 0.027 0.000 0.225 300 S C 2.054 176.556 174.600 -0.165 0.000 1.030 300 S CA 1.414 59.586 58.200 -0.047 0.000 0.999 300 S CB -0.745 62.457 63.200 0.004 0.000 0.844 300 S HN 0.387 nan 8.310 nan 0.000 0.459 301 L N 2.384 123.426 121.223 -0.302 0.000 2.042 301 L HA -0.018 4.338 4.340 0.027 0.000 0.210 301 L C 1.913 178.582 176.870 -0.335 0.000 1.076 301 L CA 1.658 56.218 54.840 -0.466 0.000 0.749 301 L CB -0.523 41.172 42.059 -0.607 0.000 0.893 301 L HN 0.525 nan 8.230 nan 0.000 0.432 302 I N -3.664 116.702 120.570 -0.341 0.000 3.578 302 I HA 0.069 4.255 4.170 0.027 0.000 0.295 302 I C 0.830 176.867 176.117 -0.133 0.000 1.280 302 I CA -0.205 60.954 61.300 -0.235 0.000 1.347 302 I CB -0.528 37.261 38.000 -0.351 0.000 1.051 302 I HN -0.043 nan 8.210 nan 0.000 0.460 303 K N 2.880 123.212 120.400 -0.113 0.000 2.524 303 K HA 0.047 4.383 4.320 0.027 0.000 0.279 303 K C 0.106 176.672 176.600 -0.056 0.000 0.993 303 K CA 0.535 56.784 56.287 -0.063 0.000 1.030 303 K CB 0.533 33.005 32.500 -0.047 0.000 0.891 303 K HN 0.356 nan 8.250 nan 0.000 0.488 304 E N 0.000 120.166 120.200 -0.057 0.000 2.725 304 E HA 0.000 4.366 4.350 0.027 0.000 0.291 304 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 304 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 304 E HN 0.000 nan 8.360 nan 0.000 0.440