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 1tva_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAPQETLNGG ITDMLTELAN FEKNVSQAIH KYNAYRKAAS VIAKYPHKIK DATA SEQUENCE SGAEAKKLPG VGTKIAEKID EFLATGKLRK LEKIRQDDTS SSINFLTRVS DATA SEQUENCE GIGPSAARKF VDEGIKTLED LRKNEDKLNH HQRIGLKYFG DFEKRIPREE DATA SEQUENCE MLQMQDIVLN EVKKVDSEYI ATVCGSFRRG AESSGDMDVL LTHPSFTSES DATA SEQUENCE TKQPKLLHQV VEQLQKVHFI TDTLSKGETK FMGVCQLPSK NDEKEYPHRR DATA SEQUENCE IDIRLIPKDQ YYCGVLYFTG SDIFNKNMRA HALEKGFTIN EYTIRPLGVT DATA SEQUENCE GVAGEPLPVD SEKDIFDYIQ WKYREPKDRS E 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.591 176.600 -0.015 0.000 0.988 5 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 5 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 6 A N 0.425 123.236 122.820 -0.015 0.000 2.594 6 A HA 0.790 4.622 4.320 -0.813 0.000 0.296 6 A C -2.999 174.575 177.584 -0.016 0.000 1.061 6 A CA -0.969 51.059 52.037 -0.014 0.000 0.689 6 A CB 0.982 19.979 19.000 -0.005 0.000 1.280 6 A HN 0.638 nan 8.150 nan 0.000 0.406 7 P HA 0.211 nan 4.420 nan 0.000 0.265 7 P C -0.273 177.026 177.300 -0.000 0.000 1.193 7 P CA 0.161 63.248 63.100 -0.021 0.000 0.765 7 P CB 0.385 32.069 31.700 -0.027 0.000 0.823 8 Q N 1.436 121.238 119.800 0.004 0.000 2.432 8 Q HA -0.045 3.807 4.340 -0.813 0.000 0.264 8 Q C 1.513 177.527 176.000 0.023 0.000 1.035 8 Q CA 0.132 55.943 55.803 0.013 0.000 0.908 8 Q CB 0.519 29.266 28.738 0.015 0.000 1.280 8 Q HN 0.556 nan 8.270 nan 0.000 0.455 9 E N 0.460 120.675 120.200 0.025 0.000 2.219 9 E HA -0.222 3.640 4.350 -0.813 0.000 0.198 9 E C 1.138 177.762 176.600 0.041 0.000 0.998 9 E CA 1.721 58.139 56.400 0.031 0.000 0.818 9 E CB -0.221 29.497 29.700 0.030 0.000 0.741 9 E HN 0.542 nan 8.360 nan 0.000 0.477 10 T N 1.316 115.894 114.554 0.039 0.000 2.699 10 T HA -0.169 3.693 4.350 -0.813 0.000 0.268 10 T C 1.669 176.405 174.700 0.059 0.000 1.036 10 T CA 1.408 63.536 62.100 0.047 0.000 1.147 10 T CB -0.247 68.644 68.868 0.038 0.000 0.862 10 T HN 0.025 nan 8.240 nan 0.000 0.446 11 L N 1.470 122.727 121.223 0.056 0.000 1.933 11 L HA -0.068 3.785 4.340 -0.813 0.000 0.220 11 L C 1.584 178.510 176.870 0.095 0.000 1.078 11 L CA 1.724 56.608 54.840 0.073 0.000 0.773 11 L CB -0.358 41.739 42.059 0.064 0.000 0.890 11 L HN 0.287 nan 8.230 nan 0.000 0.434 12 N N -1.178 117.573 118.700 0.085 0.000 2.433 12 N HA 0.168 4.420 4.740 -0.813 0.000 0.270 12 N C 1.280 176.812 175.510 0.036 0.000 1.354 12 N CA 0.698 53.794 53.050 0.077 0.000 0.889 12 N CB 0.798 39.337 38.487 0.086 0.000 1.285 12 N HN 0.322 nan 8.380 nan 0.000 0.503 13 G N 0.644 109.472 108.800 0.046 0.000 2.432 13 G HA2 -0.176 3.297 3.960 -0.813 0.000 0.219 13 G HA3 -0.176 3.297 3.960 -0.813 0.000 0.219 13 G C 1.462 176.366 174.900 0.006 0.000 1.135 13 G CA 1.045 46.162 45.100 0.028 0.000 0.767 13 G HN 0.366 nan 8.290 nan 0.000 0.550 14 G N 0.994 109.826 108.800 0.052 0.000 2.418 14 G HA2 -0.141 3.331 3.960 -0.813 0.000 0.217 14 G HA3 -0.141 3.331 3.960 -0.813 0.000 0.217 14 G C 1.744 176.383 174.900 -0.436 0.000 1.158 14 G CA 0.774 45.906 45.100 0.054 0.000 0.771 14 G HN 0.443 nan 8.290 nan 0.000 0.545 15 I N 1.471 121.791 120.570 -0.417 0.000 2.202 15 I HA -0.156 3.526 4.170 -0.813 0.000 0.242 15 I C 3.245 179.197 176.117 -0.274 0.000 1.091 15 I CA 1.738 62.741 61.300 -0.495 0.000 1.368 15 I CB -0.709 37.144 38.000 -0.245 0.000 1.058 15 I HN 0.310 nan 8.210 nan 0.000 0.410 16 T N -1.913 112.557 114.554 -0.140 0.000 2.788 16 T HA -0.187 3.675 4.350 -0.813 0.000 0.268 16 T C 1.531 176.184 174.700 -0.078 0.000 1.044 16 T CA 1.457 63.511 62.100 -0.078 0.000 1.139 16 T CB -0.442 68.409 68.868 -0.030 0.000 0.867 16 T HN 0.204 nan 8.240 nan 0.000 0.454 17 D N 0.873 121.221 120.400 -0.087 0.000 2.117 17 D HA -0.028 4.124 4.640 -0.813 0.000 0.198 17 D C 2.023 178.268 176.300 -0.092 0.000 0.982 17 D CA 1.104 55.069 54.000 -0.058 0.000 0.828 17 D CB -0.431 40.354 40.800 -0.026 0.000 0.967 17 D HN 0.435 nan 8.370 nan 0.000 0.464 18 M N 0.318 119.811 119.600 -0.178 0.000 2.080 18 M HA -0.171 3.822 4.480 -0.813 0.000 0.260 18 M C 1.934 178.126 176.300 -0.180 0.000 1.068 18 M CA 1.385 56.566 55.300 -0.198 0.000 1.109 18 M CB -0.070 32.306 32.600 -0.374 0.000 1.342 18 M HN -0.034 nan 8.290 nan 0.000 0.405 19 L N -0.628 120.501 121.223 -0.156 0.000 2.131 19 L HA -0.169 3.683 4.340 -0.813 0.000 0.210 19 L C 2.284 179.088 176.870 -0.110 0.000 1.092 19 L CA 1.450 56.223 54.840 -0.111 0.000 0.759 19 L CB -1.118 40.949 42.059 0.014 0.000 0.903 19 L HN 0.361 nan 8.230 nan 0.000 0.435 20 T N -0.927 113.590 114.554 -0.061 0.000 2.857 20 T HA -0.127 3.736 4.350 -0.813 0.000 0.266 20 T C 1.764 176.464 174.700 -0.000 0.000 1.048 20 T CA 0.989 63.083 62.100 -0.010 0.000 1.139 20 T CB -0.030 68.845 68.868 0.011 0.000 0.874 20 T HN 0.361 nan 8.240 nan 0.000 0.455 21 E N 0.842 121.021 120.200 -0.035 0.000 2.051 21 E HA -0.041 3.822 4.350 -0.813 0.000 0.192 21 E C 2.226 178.813 176.600 -0.022 0.000 0.991 21 E CA 0.863 57.258 56.400 -0.009 0.000 0.799 21 E CB -0.263 29.421 29.700 -0.027 0.000 0.748 21 E HN 0.401 nan 8.360 nan 0.000 0.449 22 L N 0.625 121.742 121.223 -0.177 0.000 2.127 22 L HA -0.200 3.652 4.340 -0.813 0.000 0.211 22 L C 2.561 179.309 176.870 -0.203 0.000 1.089 22 L CA 0.854 55.513 54.840 -0.302 0.000 0.757 22 L CB -0.467 41.091 42.059 -0.835 0.000 0.899 22 L HN 0.146 nan 8.230 nan 0.000 0.434 23 A N 0.341 123.081 122.820 -0.133 0.000 1.877 23 A HA -0.216 3.617 4.320 -0.813 0.000 0.216 23 A C 2.091 179.896 177.584 0.368 0.000 1.186 23 A CA 1.889 54.038 52.037 0.187 0.000 0.620 23 A CB -0.556 18.526 19.000 0.137 0.000 0.822 23 A HN 0.438 nan 8.150 nan 0.000 0.443 24 N N -0.935 117.917 118.700 0.252 0.000 2.120 24 N HA -0.152 4.100 4.740 -0.813 0.000 0.188 24 N C 1.560 177.153 175.510 0.139 0.000 1.024 24 N CA 1.663 54.825 53.050 0.187 0.000 0.852 24 N CB -0.595 37.980 38.487 0.147 0.000 1.003 24 N HN 0.613 nan 8.380 nan 0.000 0.424 25 F N 2.617 122.588 119.950 0.035 0.000 2.134 25 F HA -0.130 3.909 4.527 -0.813 0.000 0.299 25 F C 2.180 178.006 175.800 0.043 0.000 1.097 25 F CA 1.266 59.280 58.000 0.024 0.000 1.264 25 F CB 0.085 39.084 39.000 -0.002 0.000 1.001 25 F HN -0.109 nan 8.300 nan 0.000 0.479 26 E N 1.077 121.200 120.200 -0.129 0.000 2.077 26 E HA -0.248 3.614 4.350 -0.813 0.000 0.193 26 E C 2.120 178.626 176.600 -0.157 0.000 0.989 26 E CA 1.650 57.948 56.400 -0.171 0.000 0.800 26 E CB -0.505 29.303 29.700 0.181 0.000 0.746 26 E HN 0.606 nan 8.360 nan 0.000 0.452 27 K N 0.643 120.993 120.400 -0.083 0.000 2.044 27 K HA -0.050 3.782 4.320 -0.813 0.000 0.204 27 K C 1.615 178.087 176.600 -0.214 0.000 1.049 27 K CA 1.216 57.382 56.287 -0.202 0.000 0.945 27 K CB 0.035 32.222 32.500 -0.522 0.000 0.724 27 K HN -0.075 nan 8.250 nan 0.000 0.440 28 N N 0.377 118.968 118.700 -0.181 0.000 2.333 28 N HA -0.057 4.195 4.740 -0.813 0.000 0.178 28 N C 1.759 177.185 175.510 -0.140 0.000 1.018 28 N CA 1.198 54.169 53.050 -0.133 0.000 0.882 28 N CB 0.270 38.721 38.487 -0.059 0.000 0.984 28 N HN 0.104 nan 8.380 nan 0.000 0.434 29 V N -0.288 119.477 119.914 -0.248 0.000 2.806 29 V HA 0.109 3.741 4.120 -0.813 0.000 0.239 29 V C 1.939 177.835 176.094 -0.330 0.000 1.113 29 V CA 0.772 62.914 62.300 -0.263 0.000 1.137 29 V CB -0.209 31.484 31.823 -0.218 0.000 0.865 29 V HN 0.108 nan 8.190 nan 0.000 0.482 30 S N -0.889 114.491 115.700 -0.533 0.000 2.461 30 S HA -0.053 3.929 4.470 -0.813 0.000 0.228 30 S C 0.691 175.179 174.600 -0.187 0.000 1.005 30 S CA 0.284 58.281 58.200 -0.339 0.000 0.942 30 S CB -0.186 62.791 63.200 -0.371 0.000 0.776 30 S HN 0.680 nan 8.310 nan 0.000 0.514 31 Q N -0.746 118.941 119.800 -0.189 0.000 2.464 31 Q HA -0.194 3.658 4.340 -0.813 0.000 0.304 31 Q C -0.335 175.600 176.000 -0.107 0.000 1.401 31 Q CA 0.449 56.170 55.803 -0.136 0.000 0.806 31 Q CB -1.753 26.921 28.738 -0.107 0.000 1.134 31 Q HN 0.493 nan 8.270 nan 0.000 0.411 32 A N 0.454 123.215 122.820 -0.098 0.000 3.105 32 A HA 0.444 4.277 4.320 -0.813 0.000 0.336 32 A C 0.606 178.169 177.584 -0.034 0.000 1.042 32 A CA -0.345 51.663 52.037 -0.048 0.000 0.851 32 A CB 0.215 19.218 19.000 0.004 0.000 1.068 32 A HN 0.425 nan 8.150 nan 0.000 0.477 33 I N 0.789 121.272 120.570 -0.144 0.000 2.248 33 I HA -0.265 3.417 4.170 -0.813 0.000 0.248 33 I C 2.038 178.145 176.117 -0.017 0.000 1.107 33 I CA 1.950 63.184 61.300 -0.110 0.000 1.373 33 I CB -0.079 37.777 38.000 -0.240 0.000 1.055 33 I HN 0.696 nan 8.210 nan 0.000 0.418 34 H N 0.480 119.614 119.070 0.105 0.000 2.428 34 H HA -0.041 4.026 4.556 -0.814 0.000 0.296 34 H C 2.111 177.470 175.328 0.051 0.000 1.062 34 H CA 1.184 57.273 56.048 0.069 0.000 1.350 34 H CB -0.320 29.461 29.762 0.032 0.000 1.403 34 H HN 0.410 nan 8.280 nan 0.000 0.533 35 K N 0.308 120.804 120.400 0.161 0.000 2.217 35 K HA -0.117 3.715 4.320 -0.813 0.000 0.202 35 K C 2.028 178.749 176.600 0.202 0.000 1.051 35 K CA 0.582 56.933 56.287 0.107 0.000 0.952 35 K CB -0.027 32.556 32.500 0.139 0.000 0.736 35 K HN 0.226 nan 8.250 nan 0.000 0.453 36 Y N 2.256 122.626 120.300 0.118 0.000 2.163 36 Y HA -0.150 3.912 4.550 -0.814 0.000 0.288 36 Y C 1.667 177.643 175.900 0.128 0.000 1.136 36 Y CA 1.455 59.639 58.100 0.140 0.000 1.147 36 Y CB -0.282 38.207 38.460 0.049 0.000 0.987 36 Y HN 0.023 nan 8.280 nan 0.000 0.509 37 N N 0.686 119.293 118.700 -0.154 0.000 2.309 37 N HA -0.107 4.145 4.740 -0.813 0.000 0.182 37 N C 1.944 177.373 175.510 -0.136 0.000 1.018 37 N CA 1.135 54.043 53.050 -0.236 0.000 0.876 37 N CB -0.432 38.045 38.487 -0.018 0.000 0.972 37 N HN 0.554 nan 8.380 nan 0.000 0.434 38 A N 0.549 123.320 122.820 -0.081 0.000 1.877 38 A HA -0.148 3.684 4.320 -0.813 0.000 0.216 38 A C 1.879 179.368 177.584 -0.158 0.000 1.186 38 A CA 1.046 53.002 52.037 -0.134 0.000 0.620 38 A CB -0.839 18.044 19.000 -0.195 0.000 0.822 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 Y N -0.068 120.189 120.300 -0.073 0.000 2.145 39 Y HA -0.136 3.925 4.550 -0.814 0.000 0.286 39 Y C 2.688 178.519 175.900 -0.115 0.000 1.145 39 Y CA 1.626 59.684 58.100 -0.070 0.000 1.148 39 Y CB -0.341 38.102 38.460 -0.028 0.000 0.981 39 Y HN 0.214 nan 8.280 nan 0.000 0.507 40 R N 0.099 120.567 120.500 -0.053 0.000 2.096 40 R HA -0.199 3.653 4.340 -0.813 0.000 0.235 40 R C 2.269 178.527 176.300 -0.070 0.000 1.127 40 R CA 1.584 57.612 56.100 -0.120 0.000 0.968 40 R CB -0.295 29.824 30.300 -0.302 0.000 0.861 40 R HN 0.296 nan 8.270 nan 0.000 0.440 41 K N 0.658 121.013 120.400 -0.075 0.000 2.026 41 K HA -0.139 3.693 4.320 -0.813 0.000 0.208 41 K C 2.084 178.664 176.600 -0.033 0.000 1.048 41 K CA 1.521 57.777 56.287 -0.051 0.000 0.929 41 K CB -0.135 32.331 32.500 -0.056 0.000 0.713 41 K HN 0.140 nan 8.250 nan 0.000 0.439 42 A N 0.920 123.722 122.820 -0.029 0.000 1.908 42 A HA -0.142 3.690 4.320 -0.813 0.000 0.218 42 A C 2.310 179.891 177.584 -0.006 0.000 1.181 42 A CA 2.009 54.036 52.037 -0.018 0.000 0.627 42 A CB -0.852 18.147 19.000 -0.001 0.000 0.818 42 A HN 0.506 nan 8.150 nan 0.000 0.445 43 A N -0.676 122.148 122.820 0.006 0.000 1.930 43 A HA -0.033 3.799 4.320 -0.813 0.000 0.217 43 A C 2.447 180.030 177.584 -0.003 0.000 1.175 43 A CA 2.003 54.040 52.037 -0.001 0.000 0.627 43 A CB -0.780 18.219 19.000 -0.000 0.000 0.815 43 A HN 0.459 nan 8.150 nan 0.000 0.443 44 S N -0.754 114.943 115.700 -0.005 0.000 2.343 44 S HA -0.146 3.836 4.470 -0.813 0.000 0.219 44 S C 1.914 176.522 174.600 0.013 0.000 1.033 44 S CA 1.292 59.493 58.200 0.002 0.000 1.014 44 S CB -0.727 62.471 63.200 -0.003 0.000 0.915 44 S HN 0.394 nan 8.310 nan 0.000 0.435 45 V N 2.096 122.014 119.914 0.007 0.000 2.469 45 V HA -0.125 3.507 4.120 -0.813 0.000 0.251 45 V C 1.732 177.846 176.094 0.034 0.000 1.064 45 V CA 1.507 63.818 62.300 0.018 0.000 1.066 45 V CB -0.468 31.355 31.823 0.000 0.000 0.667 45 V HN 0.473 nan 8.190 nan 0.000 0.461 46 I N 0.016 120.592 120.570 0.011 0.000 2.500 46 I HA -0.055 3.628 4.170 -0.813 0.000 0.252 46 I C 2.507 178.669 176.117 0.075 0.000 1.142 46 I CA 1.098 62.411 61.300 0.022 0.000 1.451 46 I CB -0.538 37.448 38.000 -0.024 0.000 1.093 46 I HN 0.341 nan 8.210 nan 0.000 0.430 47 A N 0.679 123.526 122.820 0.045 0.000 2.172 47 A HA -0.130 3.702 4.320 -0.813 0.000 0.216 47 A C 2.156 179.769 177.584 0.047 0.000 1.154 47 A CA 1.251 53.312 52.037 0.041 0.000 0.701 47 A CB -0.285 18.729 19.000 0.023 0.000 0.789 47 A HN 0.341 nan 8.150 nan 0.000 0.465 48 K N -2.227 118.211 120.400 0.064 0.000 2.334 48 K HA 0.110 3.942 4.320 -0.813 0.000 0.195 48 K C -0.156 176.485 176.600 0.068 0.000 1.045 48 K CA -0.247 56.071 56.287 0.051 0.000 1.004 48 K CB 0.090 32.620 32.500 0.050 0.000 0.837 48 K HN 0.515 nan 8.250 nan 0.000 0.510 49 Y N 4.430 124.709 120.300 -0.035 0.000 2.745 49 Y HA -0.026 4.035 4.550 -0.814 0.000 0.335 49 Y C -1.732 174.103 175.900 -0.108 0.000 1.212 49 Y CA -1.583 56.487 58.100 -0.051 0.000 1.535 49 Y CB 0.741 39.199 38.460 -0.002 0.000 1.220 49 Y HN 0.031 nan 8.280 nan 0.000 0.531 50 P HA 0.062 nan 4.420 nan 0.000 0.249 50 P C -1.193 175.604 177.300 -0.838 0.000 1.593 50 P CA 0.710 63.463 63.100 -0.579 0.000 0.896 50 P CB 0.163 31.513 31.700 -0.584 0.000 1.581 51 H N -0.956 117.897 119.070 -0.361 0.000 2.996 51 H HA 0.275 4.343 4.556 -0.812 0.000 0.368 51 H C -0.375 174.997 175.328 0.075 0.000 1.185 51 H CA -0.848 55.074 56.048 -0.209 0.000 1.160 51 H CB 1.885 31.423 29.762 -0.373 0.000 1.820 51 H HN -0.079 nan 8.280 nan 0.000 0.547 52 K N 2.939 123.471 120.400 0.221 0.000 2.315 52 K HA 0.212 4.044 4.320 -0.813 0.000 0.291 52 K C 0.082 176.822 176.600 0.233 0.000 1.074 52 K CA -0.324 56.081 56.287 0.197 0.000 0.936 52 K CB 0.014 32.592 32.500 0.129 0.000 1.049 52 K HN 0.437 nan 8.250 nan 0.000 0.471 53 I N 5.264 125.987 120.570 0.256 0.000 2.741 53 I HA -0.141 3.541 4.170 -0.813 0.000 0.288 53 I C 1.164 177.361 176.117 0.133 0.000 1.192 53 I CA 0.724 62.141 61.300 0.194 0.000 1.426 53 I CB 0.538 38.594 38.000 0.094 0.000 1.367 53 I HN 0.618 nan 8.210 nan 0.000 0.563 54 K N 3.831 124.297 120.400 0.110 0.000 2.354 54 K HA 0.121 3.953 4.320 -0.813 0.000 0.194 54 K C 0.139 176.777 176.600 0.063 0.000 1.045 54 K CA 0.211 56.546 56.287 0.080 0.000 1.026 54 K CB 0.357 32.896 32.500 0.065 0.000 0.866 54 K HN 0.788 nan 8.250 nan 0.000 0.530 55 S N -2.306 113.428 115.700 0.056 0.000 2.587 55 S HA 0.336 4.318 4.470 -0.813 0.000 0.269 55 S C 0.768 175.383 174.600 0.026 0.000 1.154 55 S CA -0.623 57.602 58.200 0.042 0.000 0.824 55 S CB 1.205 64.424 63.200 0.032 0.000 1.118 55 S HN 0.047 nan 8.310 nan 0.000 0.462 56 G N 0.536 109.351 108.800 0.026 0.000 2.443 56 G HA2 0.160 3.632 3.960 -0.813 0.000 0.219 56 G HA3 0.160 3.632 3.960 -0.813 0.000 0.219 56 G C 1.377 176.273 174.900 -0.007 0.000 1.131 56 G CA 0.860 45.967 45.100 0.011 0.000 0.775 56 G HN 1.291 nan 8.290 nan 0.000 0.547 57 A N 0.713 123.533 122.820 0.001 0.000 1.930 57 A HA 0.008 3.840 4.320 -0.813 0.000 0.217 57 A C 2.110 179.686 177.584 -0.013 0.000 1.175 57 A CA 1.894 53.929 52.037 -0.003 0.000 0.627 57 A CB -0.374 18.630 19.000 0.006 0.000 0.815 57 A HN 0.478 nan 8.150 nan 0.000 0.443 58 E N 0.027 120.221 120.200 -0.010 0.000 2.077 58 E HA -0.132 3.730 4.350 -0.813 0.000 0.193 58 E C 2.069 178.611 176.600 -0.098 0.000 0.989 58 E CA 1.080 57.471 56.400 -0.015 0.000 0.800 58 E CB -0.250 29.464 29.700 0.023 0.000 0.746 58 E HN 0.518 nan 8.360 nan 0.000 0.452 59 A N 1.334 124.076 122.820 -0.130 0.000 1.969 59 A HA -0.155 3.677 4.320 -0.813 0.000 0.218 59 A C 2.077 179.578 177.584 -0.137 0.000 1.169 59 A CA 1.414 53.327 52.037 -0.206 0.000 0.635 59 A CB -0.434 18.473 19.000 -0.155 0.000 0.810 59 A HN 0.216 nan 8.150 nan 0.000 0.445 60 K N 0.336 120.690 120.400 -0.077 0.000 2.211 60 K HA -0.178 3.655 4.320 -0.813 0.000 0.204 60 K C 1.646 178.217 176.600 -0.048 0.000 1.047 60 K CA 1.602 57.858 56.287 -0.052 0.000 0.935 60 K CB -0.145 32.337 32.500 -0.030 0.000 0.728 60 K HN 0.492 nan 8.250 nan 0.000 0.452 61 K N 0.384 120.754 120.400 -0.049 0.000 2.283 61 K HA -0.038 3.795 4.320 -0.813 0.000 0.202 61 K C 0.419 177.002 176.600 -0.028 0.000 1.048 61 K CA 0.442 56.714 56.287 -0.025 0.000 0.948 61 K CB -0.113 32.386 32.500 -0.001 0.000 0.742 61 K HN 0.171 nan 8.250 nan 0.000 0.458 62 L N 3.280 124.463 121.223 -0.066 0.000 2.397 62 L HA 0.148 4.001 4.340 -0.813 0.000 0.271 62 L C -2.032 174.815 176.870 -0.037 0.000 1.148 62 L CA -2.100 52.708 54.840 -0.053 0.000 0.825 62 L CB 0.011 42.007 42.059 -0.106 0.000 1.117 62 L HN -0.106 nan 8.230 nan 0.000 0.456 63 P HA 0.102 nan 4.420 nan 0.000 0.274 63 P C 0.613 177.896 177.300 -0.028 0.000 1.291 63 P CA 0.416 63.504 63.100 -0.019 0.000 0.815 63 P CB 0.970 32.666 31.700 -0.006 0.000 0.897 64 G N 2.199 110.976 108.800 -0.039 0.000 2.367 64 G HA2 -0.137 3.335 3.960 -0.813 0.000 0.181 64 G HA3 -0.137 3.335 3.960 -0.813 0.000 0.181 64 G C -0.359 174.504 174.900 -0.063 0.000 1.000 64 G CA -0.409 44.661 45.100 -0.050 0.000 0.693 64 G HN 0.449 nan 8.290 nan 0.000 0.480 65 V N 1.873 121.752 119.914 -0.058 0.000 2.347 65 V HA 0.764 4.396 4.120 -0.813 0.000 0.280 65 V C 0.937 177.000 176.094 -0.052 0.000 1.021 65 V CA 0.219 62.484 62.300 -0.059 0.000 0.847 65 V CB 0.930 32.714 31.823 -0.065 0.000 0.990 65 V HN 0.648 nan 8.190 nan 0.000 0.444 66 G N 2.711 111.479 108.800 -0.054 0.000 2.938 66 G HA2 0.419 3.891 3.960 -0.813 0.000 0.258 66 G HA3 0.419 3.891 3.960 -0.813 0.000 0.258 66 G C 0.886 175.769 174.900 -0.029 0.000 1.356 66 G CA 0.235 45.310 45.100 -0.042 0.000 1.052 66 G HN 0.493 nan 8.290 nan 0.000 0.550 67 T N 0.740 115.282 114.554 -0.020 0.000 2.624 67 T HA -0.147 3.715 4.350 -0.813 0.000 0.268 67 T C 2.502 177.203 174.700 0.002 0.000 1.041 67 T CA 1.603 63.698 62.100 -0.008 0.000 1.159 67 T CB -0.177 68.688 68.868 -0.004 0.000 0.863 67 T HN 0.280 nan 8.240 nan 0.000 0.434 68 K N 0.949 121.349 120.400 -0.001 0.000 2.020 68 K HA -0.015 3.817 4.320 -0.813 0.000 0.212 68 K C 2.228 178.851 176.600 0.039 0.000 1.050 68 K CA 1.333 57.632 56.287 0.020 0.000 0.929 68 K CB -0.883 31.625 32.500 0.012 0.000 0.714 68 K HN 0.435 nan 8.250 nan 0.000 0.443 69 I N 0.778 121.362 120.570 0.023 0.000 2.493 69 I HA -0.200 3.482 4.170 -0.813 0.000 0.254 69 I C 2.366 178.502 176.117 0.032 0.000 1.160 69 I CA 0.813 62.143 61.300 0.050 0.000 1.445 69 I CB -0.335 37.682 38.000 0.028 0.000 1.086 69 I HN 0.040 nan 8.210 nan 0.000 0.433 70 A N 0.712 123.540 122.820 0.013 0.000 1.902 70 A HA -0.211 3.621 4.320 -0.813 0.000 0.217 70 A C 2.217 179.819 177.584 0.029 0.000 1.181 70 A CA 1.568 53.611 52.037 0.010 0.000 0.623 70 A CB -0.490 18.510 19.000 0.001 0.000 0.818 70 A HN 0.416 nan 8.150 nan 0.000 0.443 71 E N -0.152 120.068 120.200 0.034 0.000 2.077 71 E HA -0.186 3.676 4.350 -0.813 0.000 0.193 71 E C 2.058 178.693 176.600 0.059 0.000 0.989 71 E CA 1.338 57.763 56.400 0.042 0.000 0.800 71 E CB -0.139 29.585 29.700 0.040 0.000 0.746 71 E HN 0.582 nan 8.360 nan 0.000 0.452 72 K N 0.493 120.934 120.400 0.068 0.000 2.057 72 K HA -0.098 3.734 4.320 -0.813 0.000 0.206 72 K C 2.173 178.837 176.600 0.106 0.000 1.050 72 K CA 0.954 57.292 56.287 0.085 0.000 0.935 72 K CB -0.098 32.454 32.500 0.088 0.000 0.715 72 K HN 0.132 nan 8.250 nan 0.000 0.439 73 I N 1.511 122.129 120.570 0.080 0.000 2.286 73 I HA -0.279 3.403 4.170 -0.813 0.000 0.248 73 I C 1.763 177.968 176.117 0.147 0.000 1.115 73 I CA 1.158 62.519 61.300 0.100 0.000 1.392 73 I CB -0.278 37.748 38.000 0.044 0.000 1.065 73 I HN 0.157 nan 8.210 nan 0.000 0.418 74 D N 0.497 120.955 120.400 0.097 0.000 2.117 74 D HA -0.222 3.930 4.640 -0.813 0.000 0.197 74 D C 2.021 178.373 176.300 0.086 0.000 0.987 74 D CA 1.206 55.254 54.000 0.080 0.000 0.829 74 D CB -0.142 40.689 40.800 0.052 0.000 0.961 74 D HN 0.428 nan 8.370 nan 0.000 0.460 75 E N -0.452 119.806 120.200 0.097 0.000 2.072 75 E HA -0.172 3.690 4.350 -0.813 0.000 0.191 75 E C 2.058 178.720 176.600 0.103 0.000 0.985 75 E CA 0.487 56.937 56.400 0.083 0.000 0.801 75 E CB -0.167 29.582 29.700 0.081 0.000 0.750 75 E HN 0.197 nan 8.360 nan 0.000 0.452 76 F N 1.203 121.159 119.950 0.010 0.000 2.102 76 F HA -0.135 3.905 4.527 -0.812 0.000 0.298 76 F C 1.955 177.762 175.800 0.011 0.000 1.105 76 F CA 1.279 59.284 58.000 0.008 0.000 1.239 76 F CB -0.116 38.890 39.000 0.011 0.000 0.991 76 F HN -0.006 nan 8.300 nan 0.000 0.474 77 L N -0.171 121.146 121.223 0.157 0.000 2.083 77 L HA -0.184 3.668 4.340 -0.813 0.000 0.209 77 L C 2.671 179.513 176.870 -0.047 0.000 1.083 77 L CA 1.185 56.055 54.840 0.051 0.000 0.752 77 L CB -1.002 41.129 42.059 0.119 0.000 0.899 77 L HN 0.268 nan 8.230 nan 0.000 0.433 78 A N -0.775 122.030 122.820 -0.025 0.000 2.067 78 A HA -0.102 3.730 4.320 -0.813 0.000 0.217 78 A C 2.219 179.761 177.584 -0.070 0.000 1.156 78 A CA 1.715 53.732 52.037 -0.034 0.000 0.683 78 A CB -0.390 18.606 19.000 -0.006 0.000 0.808 78 A HN 0.500 nan 8.150 nan 0.000 0.455 79 T N -6.832 107.655 114.554 -0.111 0.000 2.964 79 T HA 0.440 4.302 4.350 -0.813 0.000 0.250 79 T C 1.401 175.973 174.700 -0.214 0.000 0.982 79 T CA 1.144 63.169 62.100 -0.124 0.000 0.959 79 T CB 0.443 69.266 68.868 -0.075 0.000 1.141 79 T HN 1.618 nan 8.240 nan 0.000 0.494 80 G N 2.145 110.697 108.800 -0.413 0.000 2.179 80 G HA2 -0.147 3.325 3.960 -0.813 0.000 0.220 80 G HA3 -0.147 3.325 3.960 -0.813 0.000 0.220 80 G C -0.085 174.471 174.900 -0.574 0.000 0.990 80 G CA 0.314 45.040 45.100 -0.623 0.000 0.646 80 G HN 0.996 nan 8.290 nan 0.000 0.517 81 K N -1.514 118.715 120.400 -0.284 0.000 2.507 81 K HA 0.837 4.669 4.320 -0.813 0.000 0.284 81 K C -1.806 174.875 176.600 0.134 0.000 1.038 81 K CA -1.299 55.001 56.287 0.021 0.000 0.903 81 K CB 1.659 34.159 32.500 0.001 0.000 1.531 81 K HN 0.542 nan 8.250 nan 0.000 0.430 82 L N 1.665 122.977 121.223 0.148 0.000 2.349 82 L HA 0.458 4.310 4.340 -0.813 0.000 0.278 82 L C 0.982 177.873 176.870 0.036 0.000 0.996 82 L CA -0.344 54.556 54.840 0.101 0.000 0.825 82 L CB 1.705 43.821 42.059 0.095 0.000 1.243 82 L HN 0.719 nan 8.230 nan 0.000 0.412 83 R N 2.458 122.970 120.500 0.020 0.000 2.083 83 R HA -0.136 3.716 4.340 -0.813 0.000 0.237 83 R C 1.344 177.630 176.300 -0.023 0.000 1.137 83 R CA 1.846 57.945 56.100 -0.001 0.000 0.951 83 R CB -0.104 30.197 30.300 0.001 0.000 0.851 83 R HN 0.615 nan 8.270 nan 0.000 0.434 84 K N 0.338 120.721 120.400 -0.028 0.000 2.147 84 K HA -0.149 3.683 4.320 -0.813 0.000 0.205 84 K C 1.991 178.509 176.600 -0.136 0.000 1.049 84 K CA 0.934 57.179 56.287 -0.069 0.000 0.936 84 K CB -0.118 32.351 32.500 -0.052 0.000 0.722 84 K HN 0.046 nan 8.250 nan 0.000 0.446 85 L N 1.133 122.291 121.223 -0.109 0.000 2.127 85 L HA -0.036 3.816 4.340 -0.813 0.000 0.203 85 L C 2.044 178.855 176.870 -0.098 0.000 1.080 85 L CA 1.674 56.430 54.840 -0.140 0.000 0.768 85 L CB -0.276 41.729 42.059 -0.090 0.000 0.924 85 L HN -0.029 nan 8.230 nan 0.000 0.444 86 E N -0.131 120.039 120.200 -0.050 0.000 2.160 86 E HA -0.272 3.591 4.350 -0.813 0.000 0.195 86 E C 2.081 178.654 176.600 -0.046 0.000 0.991 86 E CA 1.216 57.597 56.400 -0.032 0.000 0.810 86 E CB -0.031 29.661 29.700 -0.014 0.000 0.742 86 E HN 0.232 nan 8.360 nan 0.000 0.466 87 K N -0.230 120.132 120.400 -0.063 0.000 2.186 87 K HA 0.125 3.957 4.320 -0.813 0.000 0.202 87 K C 1.802 178.350 176.600 -0.086 0.000 1.052 87 K CA 0.721 56.971 56.287 -0.062 0.000 0.965 87 K CB -0.148 32.318 32.500 -0.057 0.000 0.746 87 K HN 0.187 nan 8.250 nan 0.000 0.457 88 I N 0.125 120.604 120.570 -0.151 0.000 2.286 88 I HA -0.204 3.479 4.170 -0.813 0.000 0.245 88 I C 2.045 178.107 176.117 -0.093 0.000 1.104 88 I CA 0.931 62.112 61.300 -0.199 0.000 1.397 88 I CB -0.111 37.612 38.000 -0.461 0.000 1.072 88 I HN 0.102 nan 8.210 nan 0.000 0.417 89 R N 0.795 121.252 120.500 -0.072 0.000 2.120 89 R HA -0.214 3.638 4.340 -0.813 0.000 0.234 89 R C 2.202 178.493 176.300 -0.015 0.000 1.123 89 R CA 1.575 57.659 56.100 -0.027 0.000 0.975 89 R CB -0.289 30.000 30.300 -0.020 0.000 0.866 89 R HN 0.589 nan 8.270 nan 0.000 0.446 90 Q N 0.624 120.411 119.800 -0.021 0.000 2.398 90 Q HA -0.006 3.846 4.340 -0.813 0.000 0.204 90 Q C -0.259 175.737 176.000 -0.006 0.000 0.932 90 Q CA 0.338 56.133 55.803 -0.013 0.000 0.916 90 Q CB 0.083 28.812 28.738 -0.015 0.000 1.024 90 Q HN 0.070 nan 8.270 nan 0.000 0.504 91 D N 1.096 121.493 120.400 -0.004 0.000 2.371 91 D HA -0.037 4.116 4.640 -0.813 0.000 0.256 91 D C 0.166 176.482 176.300 0.027 0.000 1.193 91 D CA 0.031 54.039 54.000 0.013 0.000 0.881 91 D CB 1.044 41.856 40.800 0.019 0.000 1.143 91 D HN 0.142 nan 8.370 nan 0.000 0.473 92 D N 1.750 122.164 120.400 0.024 0.000 2.117 92 D HA -0.147 4.005 4.640 -0.813 0.000 0.197 92 D C 1.487 177.815 176.300 0.046 0.000 0.987 92 D CA 1.311 55.327 54.000 0.026 0.000 0.829 92 D CB 0.342 41.153 40.800 0.017 0.000 0.961 92 D HN 0.429 nan 8.370 nan 0.000 0.460 93 T N -1.071 113.515 114.554 0.054 0.000 2.701 93 T HA -0.102 3.760 4.350 -0.813 0.000 0.263 93 T C 2.098 176.855 174.700 0.095 0.000 1.040 93 T CA 1.456 63.598 62.100 0.069 0.000 1.147 93 T CB -0.377 68.529 68.868 0.064 0.000 0.865 93 T HN 0.043 nan 8.240 nan 0.000 0.426 94 S N 1.417 117.185 115.700 0.114 0.000 2.382 94 S HA -0.079 3.904 4.470 -0.813 0.000 0.228 94 S C 2.494 177.190 174.600 0.160 0.000 1.027 94 S CA 1.018 59.321 58.200 0.171 0.000 0.991 94 S CB -0.370 62.959 63.200 0.216 0.000 0.823 94 S HN 0.381 nan 8.310 nan 0.000 0.469 95 S N 1.465 117.235 115.700 0.116 0.000 2.355 95 S HA -0.037 3.945 4.470 -0.813 0.000 0.222 95 S C 2.256 176.946 174.600 0.150 0.000 1.031 95 S CA 1.023 59.292 58.200 0.114 0.000 0.993 95 S CB -0.345 62.892 63.200 0.061 0.000 0.859 95 S HN 0.466 nan 8.310 nan 0.000 0.453 96 S N 1.534 117.311 115.700 0.128 0.000 2.356 96 S HA -0.013 3.969 4.470 -0.813 0.000 0.223 96 S C 1.813 176.530 174.600 0.196 0.000 1.032 96 S CA 1.074 59.372 58.200 0.163 0.000 1.005 96 S CB -0.429 62.838 63.200 0.112 0.000 0.867 96 S HN 0.387 nan 8.310 nan 0.000 0.449 97 I N 1.713 122.370 120.570 0.145 0.000 2.127 97 I HA -0.255 3.427 4.170 -0.813 0.000 0.241 97 I C 2.419 178.605 176.117 0.115 0.000 1.075 97 I CA 1.389 62.759 61.300 0.116 0.000 1.334 97 I CB -0.519 37.531 38.000 0.083 0.000 1.040 97 I HN 0.294 nan 8.210 nan 0.000 0.405 98 N N 0.794 119.579 118.700 0.141 0.000 2.061 98 N HA -0.279 3.974 4.740 -0.813 0.000 0.193 98 N C 1.809 177.419 175.510 0.166 0.000 1.030 98 N CA 1.609 54.744 53.050 0.142 0.000 0.856 98 N CB -0.284 38.310 38.487 0.178 0.000 1.023 98 N HN 0.280 nan 8.380 nan 0.000 0.424 99 F N 0.979 120.974 119.950 0.076 0.000 2.075 99 F HA -0.007 4.032 4.527 -0.813 0.000 0.297 99 F C 1.857 177.713 175.800 0.094 0.000 1.113 99 F CA 1.218 59.269 58.000 0.084 0.000 1.218 99 F CB -0.576 38.452 39.000 0.047 0.000 0.984 99 F HN 0.054 nan 8.300 nan 0.000 0.472 100 L N 0.223 121.371 121.223 -0.125 0.000 2.189 100 L HA -0.243 3.609 4.340 -0.813 0.000 0.214 100 L C 2.366 179.160 176.870 -0.126 0.000 1.097 100 L CA 1.843 56.565 54.840 -0.196 0.000 0.764 100 L CB -1.385 40.702 42.059 0.046 0.000 0.900 100 L HN 0.388 nan 8.230 nan 0.000 0.436 101 T N -3.563 110.954 114.554 -0.060 0.000 3.051 101 T HA -0.139 3.723 4.350 -0.813 0.000 0.269 101 T C 1.763 176.441 174.700 -0.037 0.000 1.127 101 T CA 0.467 62.544 62.100 -0.038 0.000 1.107 101 T CB -0.266 68.581 68.868 -0.035 0.000 0.898 101 T HN 0.314 nan 8.240 nan 0.000 0.517 102 R N 0.556 121.022 120.500 -0.057 0.000 2.307 102 R HA 0.193 4.045 4.340 -0.813 0.000 0.199 102 R C 0.012 176.381 176.300 0.115 0.000 1.000 102 R CA -0.006 56.103 56.100 0.014 0.000 1.023 102 R CB -0.060 30.267 30.300 0.045 0.000 0.908 102 R HN 0.317 nan 8.270 nan 0.000 0.473 103 V N 1.206 121.192 119.914 0.120 0.000 2.461 103 V HA 0.030 3.662 4.120 -0.813 0.000 0.275 103 V C 0.470 176.621 176.094 0.095 0.000 1.047 103 V CA -0.347 62.063 62.300 0.184 0.000 0.955 103 V CB 1.563 33.430 31.823 0.073 0.000 0.988 103 V HN 0.092 nan 8.190 nan 0.000 0.471 104 S N 3.985 119.784 115.700 0.166 0.000 2.516 104 S HA 0.439 4.421 4.470 -0.813 0.000 0.282 104 S C 1.225 175.758 174.600 -0.111 0.000 1.286 104 S CA 0.758 59.023 58.200 0.109 0.000 1.066 104 S CB -0.001 63.402 63.200 0.339 0.000 0.884 104 S HN 1.591 nan 8.310 nan 0.000 0.491 105 G N 4.230 112.759 108.800 -0.452 0.000 2.259 105 G HA2 -0.183 3.290 3.960 -0.813 0.000 0.217 105 G HA3 -0.183 3.290 3.960 -0.813 0.000 0.217 105 G C 0.088 174.849 174.900 -0.231 0.000 1.001 105 G CA -0.058 44.637 45.100 -0.674 0.000 0.627 105 G HN 0.719 nan 8.290 nan 0.000 0.501 106 I N 2.573 123.084 120.570 -0.099 0.000 2.307 106 I HA 0.566 4.248 4.170 -0.813 0.000 0.289 106 I C 1.136 177.224 176.117 -0.048 0.000 1.021 106 I CA -0.111 61.182 61.300 -0.012 0.000 1.224 106 I CB 1.172 39.227 38.000 0.091 0.000 1.376 106 I HN 0.220 nan 8.210 nan 0.000 0.470 107 G N 6.225 114.983 108.800 -0.070 0.000 2.671 107 G HA2 0.407 3.880 3.960 -0.813 0.000 0.275 107 G HA3 0.407 3.880 3.960 -0.813 0.000 0.275 107 G C -2.123 172.730 174.900 -0.079 0.000 1.368 107 G CA -1.076 43.974 45.100 -0.083 0.000 1.044 107 G HN 0.308 nan 8.290 nan 0.000 0.543 108 P HA -0.117 nan 4.420 nan 0.000 0.215 108 P C 2.208 179.453 177.300 -0.091 0.000 1.153 108 P CA 1.925 64.971 63.100 -0.091 0.000 0.853 108 P CB 0.213 31.846 31.700 -0.110 0.000 0.788 109 S N -1.163 114.476 115.700 -0.102 0.000 2.355 109 S HA -0.111 3.871 4.470 -0.813 0.000 0.222 109 S C 1.966 176.462 174.600 -0.173 0.000 1.031 109 S CA 1.317 59.447 58.200 -0.117 0.000 0.993 109 S CB -0.999 62.139 63.200 -0.104 0.000 0.859 109 S HN 0.055 nan 8.310 nan 0.000 0.453 110 A N 1.371 124.067 122.820 -0.206 0.000 1.898 110 A HA 0.277 4.110 4.320 -0.813 0.000 0.216 110 A C 2.454 179.789 177.584 -0.416 0.000 1.181 110 A CA 1.706 53.504 52.037 -0.398 0.000 0.620 110 A CB -1.382 17.431 19.000 -0.311 0.000 0.819 110 A HN 0.736 nan 8.150 nan 0.000 0.442 111 A N -0.054 122.699 122.820 -0.111 0.000 1.940 111 A HA -0.210 3.622 4.320 -0.813 0.000 0.219 111 A C 2.177 179.771 177.584 0.017 0.000 1.176 111 A CA 2.305 54.375 52.037 0.055 0.000 0.631 111 A CB -0.460 18.567 19.000 0.045 0.000 0.814 111 A HN 0.465 nan 8.150 nan 0.000 0.446 112 R N 0.315 120.779 120.500 -0.059 0.000 2.070 112 R HA -0.094 3.759 4.340 -0.813 0.000 0.233 112 R C 1.977 178.242 176.300 -0.058 0.000 1.137 112 R CA 2.243 58.316 56.100 -0.045 0.000 0.945 112 R CB -0.542 29.720 30.300 -0.063 0.000 0.845 112 R HN 0.579 nan 8.270 nan 0.000 0.430 113 K N -0.713 119.591 120.400 -0.160 0.000 2.032 113 K HA -0.124 3.708 4.320 -0.813 0.000 0.209 113 K C 2.065 178.625 176.600 -0.066 0.000 1.048 113 K CA 1.674 57.860 56.287 -0.169 0.000 0.927 113 K CB -0.360 31.958 32.500 -0.303 0.000 0.712 113 K HN 0.081 nan 8.250 nan 0.000 0.441 114 F N 0.969 120.914 119.950 -0.008 0.000 2.095 114 F HA -0.202 3.837 4.527 -0.814 0.000 0.298 114 F C 2.362 178.163 175.800 0.002 0.000 1.104 114 F CA 0.822 58.818 58.000 -0.006 0.000 1.232 114 F CB -1.071 37.923 39.000 -0.010 0.000 0.987 114 F HN -0.227 nan 8.300 nan 0.000 0.475 115 V N -0.005 120.031 119.914 0.202 0.000 2.427 115 V HA -0.246 3.387 4.120 -0.813 0.000 0.248 115 V C 1.918 178.060 176.094 0.080 0.000 1.051 115 V CA 1.910 64.283 62.300 0.122 0.000 1.048 115 V CB -0.610 31.274 31.823 0.101 0.000 0.666 115 V HN 0.215 nan 8.190 nan 0.000 0.456 116 D N 0.153 120.589 120.400 0.060 0.000 2.218 116 D HA -0.141 4.011 4.640 -0.813 0.000 0.204 116 D C 1.916 178.242 176.300 0.044 0.000 0.976 116 D CA 1.066 55.089 54.000 0.037 0.000 0.853 116 D CB -0.086 40.722 40.800 0.014 0.000 0.939 116 D HN 0.565 nan 8.370 nan 0.000 0.481 117 E N -0.947 119.294 120.200 0.067 0.000 2.463 117 E HA 0.279 4.142 4.350 -0.813 0.000 0.193 117 E C 1.217 177.855 176.600 0.064 0.000 1.041 117 E CA 0.243 56.683 56.400 0.068 0.000 0.879 117 E CB 0.710 30.466 29.700 0.094 0.000 0.997 117 E HN 0.244 nan 8.360 nan 0.000 0.478 118 G N 1.507 110.344 108.800 0.062 0.000 2.241 118 G HA2 -0.291 3.181 3.960 -0.813 0.000 0.244 118 G HA3 -0.291 3.181 3.960 -0.813 0.000 0.244 118 G C 0.358 175.282 174.900 0.040 0.000 0.998 118 G CA -0.232 44.894 45.100 0.043 0.000 0.621 118 G HN 0.255 nan 8.290 nan 0.000 0.519 119 I N 1.420 122.027 120.570 0.062 0.000 2.483 119 I HA 0.232 3.914 4.170 -0.813 0.000 0.291 119 I C 1.216 177.356 176.117 0.038 0.000 1.112 119 I CA 0.594 61.901 61.300 0.012 0.000 1.350 119 I CB 0.783 38.765 38.000 -0.031 0.000 1.419 119 I HN 0.164 nan 8.210 nan 0.000 0.523 120 K N 3.196 123.605 120.400 0.015 0.000 2.481 120 K HA 0.152 3.984 4.320 -0.813 0.000 0.210 120 K C 0.336 176.979 176.600 0.071 0.000 1.161 120 K CA 0.020 56.340 56.287 0.054 0.000 1.023 120 K CB 0.912 33.437 32.500 0.042 0.000 0.971 120 K HN 0.717 nan 8.250 nan 0.000 0.577 121 T N -3.095 111.467 114.554 0.014 0.000 2.864 121 T HA 0.388 4.250 4.350 -0.813 0.000 0.289 121 T C 0.987 175.675 174.700 -0.020 0.000 1.082 121 T CA -0.911 61.208 62.100 0.030 0.000 1.009 121 T CB 1.143 69.977 68.868 -0.056 0.000 1.234 121 T HN -0.128 nan 8.240 nan 0.000 0.526 122 L N 0.105 121.320 121.223 -0.013 0.000 2.083 122 L HA -0.041 3.811 4.340 -0.813 0.000 0.209 122 L C 2.669 179.456 176.870 -0.139 0.000 1.083 122 L CA 1.404 56.158 54.840 -0.144 0.000 0.752 122 L CB -0.644 41.288 42.059 -0.212 0.000 0.899 122 L HN 0.683 nan 8.230 nan 0.000 0.433 123 E N 0.211 120.348 120.200 -0.105 0.000 2.077 123 E HA -0.200 3.662 4.350 -0.813 0.000 0.193 123 E C 1.808 178.348 176.600 -0.100 0.000 0.989 123 E CA 1.163 57.507 56.400 -0.095 0.000 0.800 123 E CB -0.288 29.366 29.700 -0.077 0.000 0.746 123 E HN 0.391 nan 8.360 nan 0.000 0.452 124 D N -0.034 120.304 120.400 -0.103 0.000 2.144 124 D HA -0.104 4.048 4.640 -0.813 0.000 0.200 124 D C 1.986 178.189 176.300 -0.162 0.000 0.978 124 D CA 0.636 54.569 54.000 -0.111 0.000 0.833 124 D CB -0.162 40.580 40.800 -0.097 0.000 0.961 124 D HN 0.184 nan 8.370 nan 0.000 0.470 125 L N 0.433 121.527 121.223 -0.214 0.000 2.046 125 L HA -0.124 3.728 4.340 -0.813 0.000 0.208 125 L C 2.590 179.346 176.870 -0.189 0.000 1.077 125 L CA 1.089 55.762 54.840 -0.277 0.000 0.747 125 L CB -0.248 41.626 42.059 -0.309 0.000 0.896 125 L HN -0.052 nan 8.230 nan 0.000 0.432 126 R N 0.422 120.833 120.500 -0.149 0.000 2.096 126 R HA -0.170 3.682 4.340 -0.813 0.000 0.235 126 R C 2.096 178.341 176.300 -0.091 0.000 1.127 126 R CA 1.296 57.327 56.100 -0.115 0.000 0.968 126 R CB -0.240 29.998 30.300 -0.103 0.000 0.861 126 R HN 0.344 nan 8.270 nan 0.000 0.440 127 K N 0.057 120.405 120.400 -0.087 0.000 2.486 127 K HA 0.027 3.860 4.320 -0.813 0.000 0.194 127 K C 0.588 177.152 176.600 -0.060 0.000 1.033 127 K CA 0.590 56.838 56.287 -0.065 0.000 1.004 127 K CB 0.227 32.693 32.500 -0.058 0.000 0.798 127 K HN 0.196 nan 8.250 nan 0.000 0.495 128 N N 0.879 119.530 118.700 -0.082 0.000 2.497 128 N HA 0.047 4.299 4.740 -0.813 0.000 0.284 128 N C -0.072 175.401 175.510 -0.062 0.000 1.459 128 N CA 0.033 53.044 53.050 -0.065 0.000 0.899 128 N CB 0.902 39.343 38.487 -0.077 0.000 1.316 128 N HN 0.169 nan 8.380 nan 0.000 0.500 129 E N 1.224 121.388 120.200 -0.059 0.000 2.171 129 E HA -0.209 3.654 4.350 -0.813 0.000 0.197 129 E C 1.304 177.900 176.600 -0.006 0.000 0.997 129 E CA 1.181 57.553 56.400 -0.045 0.000 0.810 129 E CB 0.077 29.750 29.700 -0.045 0.000 0.738 129 E HN 0.543 nan 8.360 nan 0.000 0.467 130 D N 0.858 121.260 120.400 0.003 0.000 2.263 130 D HA -0.187 3.965 4.640 -0.813 0.000 0.208 130 D C 1.209 177.537 176.300 0.047 0.000 0.971 130 D CA 0.888 54.902 54.000 0.023 0.000 0.867 130 D CB -0.149 40.662 40.800 0.018 0.000 0.929 130 D HN 0.121 nan 8.370 nan 0.000 0.492 131 K N -0.184 120.253 120.400 0.060 0.000 2.444 131 K HA 0.234 4.067 4.320 -0.813 0.000 0.193 131 K C 0.470 177.183 176.600 0.188 0.000 1.024 131 K CA -0.069 56.294 56.287 0.127 0.000 1.077 131 K CB 0.660 33.265 32.500 0.175 0.000 0.833 131 K HN 0.199 nan 8.250 nan 0.000 0.517 132 L N 1.924 123.219 121.223 0.120 0.000 2.331 132 L HA 0.228 4.080 4.340 -0.813 0.000 0.275 132 L C 0.092 177.027 176.870 0.108 0.000 1.022 132 L CA -1.181 53.741 54.840 0.136 0.000 0.812 132 L CB 1.177 43.266 42.059 0.051 0.000 1.257 132 L HN 0.127 nan 8.230 nan 0.000 0.435 133 N N -0.978 117.794 118.700 0.119 0.000 2.405 133 N HA 0.024 4.276 4.740 -0.813 0.000 0.269 133 N C 0.711 176.308 175.510 0.146 0.000 1.249 133 N CA -0.288 52.837 53.050 0.125 0.000 0.974 133 N CB 0.233 38.792 38.487 0.120 0.000 1.204 133 N HN 0.563 nan 8.380 nan 0.000 0.565 134 H N -1.258 117.861 119.070 0.082 0.000 2.319 134 H HA -0.179 3.889 4.556 -0.813 0.000 0.299 134 H C 1.879 177.282 175.328 0.126 0.000 1.092 134 H CA 2.510 58.605 56.048 0.078 0.000 1.302 134 H CB -0.454 29.341 29.762 0.055 0.000 1.373 134 H HN 0.811 nan 8.280 nan 0.000 0.497 135 H N -0.399 118.675 119.070 0.007 0.000 2.267 135 H HA -0.168 3.900 4.556 -0.814 0.000 0.297 135 H C 2.364 177.676 175.328 -0.026 0.000 1.080 135 H CA 1.667 57.700 56.048 -0.025 0.000 1.278 135 H CB 0.136 29.920 29.762 0.037 0.000 1.365 135 H HN 0.474 nan 8.280 nan 0.000 0.489 136 Q N 0.045 119.951 119.800 0.177 0.000 2.112 136 Q HA -0.207 3.645 4.340 -0.813 0.000 0.206 136 Q C 2.479 178.500 176.000 0.036 0.000 0.987 136 Q CA 1.946 57.800 55.803 0.085 0.000 0.858 136 Q CB -0.037 28.753 28.738 0.085 0.000 0.905 136 Q HN 0.507 nan 8.270 nan 0.000 0.420 137 R N -0.102 120.389 120.500 -0.015 0.000 2.081 137 R HA -0.114 3.738 4.340 -0.813 0.000 0.235 137 R C 2.180 178.397 176.300 -0.139 0.000 1.131 137 R CA 1.069 57.116 56.100 -0.088 0.000 0.960 137 R CB -0.267 29.977 30.300 -0.094 0.000 0.856 137 R HN 0.232 nan 8.270 nan 0.000 0.436 138 I N 0.425 120.917 120.570 -0.129 0.000 2.226 138 I HA -0.125 3.557 4.170 -0.813 0.000 0.245 138 I C 2.487 178.610 176.117 0.010 0.000 1.100 138 I CA 1.537 62.786 61.300 -0.084 0.000 1.374 138 I CB -1.697 36.315 38.000 0.019 0.000 1.057 138 I HN 0.275 nan 8.210 nan 0.000 0.413 139 G N 1.058 109.956 108.800 0.163 0.000 2.440 139 G HA2 -0.250 3.222 3.960 -0.813 0.000 0.218 139 G HA3 -0.250 3.222 3.960 -0.813 0.000 0.218 139 G C 1.743 176.666 174.900 0.038 0.000 1.154 139 G CA 0.792 46.022 45.100 0.216 0.000 0.767 139 G HN 0.334 nan 8.290 nan 0.000 0.552 140 L N 0.813 122.017 121.223 -0.033 0.000 1.988 140 L HA 0.117 3.970 4.340 -0.813 0.000 0.207 140 L C 2.645 179.408 176.870 -0.179 0.000 1.071 140 L CA 2.626 57.415 54.840 -0.084 0.000 0.744 140 L CB -0.804 41.177 42.059 -0.131 0.000 0.893 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 K N -1.535 118.666 120.400 -0.332 0.000 2.127 141 K HA -0.245 3.587 4.320 -0.813 0.000 0.208 141 K C 0.645 176.807 176.600 -0.730 0.000 1.047 141 K CA 2.030 57.972 56.287 -0.575 0.000 0.927 141 K CB -0.196 31.815 32.500 -0.815 0.000 0.716 141 K HN 0.476 nan 8.250 nan 0.000 0.450 142 Y N -0.905 119.143 120.300 -0.420 0.000 2.720 142 Y HA 0.135 4.198 4.550 -0.812 0.000 0.268 142 Y C 0.835 176.386 175.900 -0.582 0.000 1.142 142 Y CA -1.148 56.554 58.100 -0.664 0.000 1.193 142 Y CB -0.393 37.278 38.460 -1.316 0.000 1.176 142 Y HN 0.014 nan 8.280 nan 0.000 0.542 143 F N 1.238 121.020 119.950 -0.280 0.000 2.032 143 F HA -0.282 3.758 4.527 -0.811 0.000 0.297 143 F C 2.285 178.058 175.800 -0.044 0.000 1.125 143 F CA 2.446 60.366 58.000 -0.133 0.000 1.202 143 F CB -0.616 38.333 39.000 -0.086 0.000 0.958 143 F HN 0.191 nan 8.300 nan 0.000 0.491 144 G N -0.670 108.163 108.800 0.055 0.000 2.421 144 G HA2 -0.285 3.187 3.960 -0.813 0.000 0.216 144 G HA3 -0.285 3.187 3.960 -0.813 0.000 0.216 144 G C 1.393 176.278 174.900 -0.025 0.000 1.171 144 G CA 1.030 46.127 45.100 -0.005 0.000 0.775 144 G HN 0.383 nan 8.290 nan 0.000 0.543 145 D N 0.390 120.793 120.400 0.005 0.000 2.133 145 D HA -0.098 4.054 4.640 -0.813 0.000 0.195 145 D C 2.109 178.522 176.300 0.188 0.000 0.997 145 D CA 0.618 54.664 54.000 0.076 0.000 0.840 145 D CB -0.337 40.511 40.800 0.079 0.000 0.947 145 D HN 0.247 nan 8.370 nan 0.000 0.452 146 F N 1.046 120.981 119.950 -0.026 0.000 2.546 146 F HA 0.001 4.042 4.527 -0.810 0.000 0.298 146 F C 1.976 177.709 175.800 -0.111 0.000 1.120 146 F CA 0.478 58.439 58.000 -0.065 0.000 1.456 146 F CB -0.563 38.405 39.000 -0.053 0.000 1.088 146 F HN 0.085 nan 8.300 nan 0.000 0.572 147 E N -0.370 119.842 120.200 0.021 0.000 2.474 147 E HA 0.020 3.882 4.350 -0.813 0.000 0.195 147 E C 0.411 177.012 176.600 0.003 0.000 1.039 147 E CA 0.009 56.382 56.400 -0.045 0.000 0.881 147 E CB 0.317 29.920 29.700 -0.162 0.000 0.970 147 E HN 0.246 nan 8.360 nan 0.000 0.486 148 K N 1.445 121.868 120.400 0.038 0.000 2.143 148 K HA 0.274 4.106 4.320 -0.813 0.000 0.272 148 K C 0.227 176.853 176.600 0.044 0.000 1.001 148 K CA -0.667 55.647 56.287 0.045 0.000 0.915 148 K CB 1.188 33.724 32.500 0.061 0.000 1.047 148 K HN -0.169 nan 8.250 nan 0.000 0.458 149 R N 1.601 122.125 120.500 0.039 0.000 2.637 149 R HA 0.330 4.182 4.340 -0.813 0.000 0.269 149 R C 0.240 176.564 176.300 0.040 0.000 1.089 149 R CA -0.257 55.864 56.100 0.036 0.000 1.177 149 R CB 0.302 30.623 30.300 0.035 0.000 1.091 149 R HN 0.567 nan 8.270 nan 0.000 0.540 150 I N 4.090 124.681 120.570 0.034 0.000 2.359 150 I HA 0.218 3.901 4.170 -0.813 0.000 0.284 150 I C -1.969 174.173 176.117 0.043 0.000 1.018 150 I CA -2.248 59.070 61.300 0.030 0.000 1.173 150 I CB 1.939 39.941 38.000 0.004 0.000 1.326 150 I HN 0.160 nan 8.210 nan 0.000 0.462 151 P HA 0.070 nan 4.420 nan 0.000 0.271 151 P C 0.491 177.832 177.300 0.069 0.000 1.216 151 P CA -0.262 62.873 63.100 0.059 0.000 0.776 151 P CB 1.155 32.891 31.700 0.059 0.000 0.881 152 R N 1.922 122.481 120.500 0.098 0.000 2.119 152 R HA -0.264 3.588 4.340 -0.813 0.000 0.246 152 R C 1.961 178.341 176.300 0.133 0.000 1.146 152 R CA 2.132 58.328 56.100 0.160 0.000 0.962 152 R CB -0.413 29.974 30.300 0.145 0.000 0.863 152 R HN 0.425 nan 8.270 nan 0.000 0.442 153 E N 0.772 121.020 120.200 0.080 0.000 2.085 153 E HA -0.208 3.654 4.350 -0.813 0.000 0.194 153 E C 1.529 178.137 176.600 0.014 0.000 0.994 153 E CA 1.977 58.410 56.400 0.056 0.000 0.801 153 E CB -0.056 29.673 29.700 0.049 0.000 0.743 153 E HN 0.489 nan 8.360 nan 0.000 0.453 154 E N -0.840 119.356 120.200 -0.006 0.000 2.106 154 E HA -0.139 3.723 4.350 -0.813 0.000 0.192 154 E C 2.001 178.530 176.600 -0.118 0.000 0.984 154 E CA 1.063 57.414 56.400 -0.082 0.000 0.806 154 E CB -0.092 29.563 29.700 -0.076 0.000 0.750 154 E HN 0.322 nan 8.360 nan 0.000 0.458 155 M N 0.352 119.886 119.600 -0.110 0.000 2.159 155 M HA -0.134 3.858 4.480 -0.813 0.000 0.263 155 M C 2.313 178.396 176.300 -0.362 0.000 1.063 155 M CA 1.245 56.366 55.300 -0.298 0.000 1.110 155 M CB -0.735 31.646 32.600 -0.365 0.000 1.374 155 M HN 0.176 nan 8.290 nan 0.000 0.411 156 L N -0.350 120.814 121.223 -0.098 0.000 2.017 156 L HA -0.251 3.601 4.340 -0.813 0.000 0.208 156 L C 2.590 179.412 176.870 -0.081 0.000 1.073 156 L CA 1.337 56.176 54.840 -0.002 0.000 0.745 156 L CB -0.620 41.500 42.059 0.103 0.000 0.894 156 L HN 0.379 nan 8.230 nan 0.000 0.432 157 Q N -0.728 119.016 119.800 -0.095 0.000 2.124 157 Q HA -0.210 3.642 4.340 -0.813 0.000 0.202 157 Q C 2.270 178.166 176.000 -0.174 0.000 0.977 157 Q CA 1.470 57.200 55.803 -0.120 0.000 0.850 157 Q CB -0.133 28.527 28.738 -0.130 0.000 0.901 157 Q HN 0.535 nan 8.270 nan 0.000 0.429 158 M N 0.144 119.636 119.600 -0.181 0.000 2.132 158 M HA -0.218 3.775 4.480 -0.813 0.000 0.263 158 M C 2.333 178.454 176.300 -0.299 0.000 1.065 158 M CA 1.478 56.668 55.300 -0.184 0.000 1.122 158 M CB -0.174 32.394 32.600 -0.053 0.000 1.365 158 M HN 0.193 nan 8.290 nan 0.000 0.411 159 Q N 0.665 120.304 119.800 -0.270 0.000 2.084 159 Q HA -0.218 3.634 4.340 -0.813 0.000 0.202 159 Q C 1.266 177.155 176.000 -0.185 0.000 0.978 159 Q CA 1.752 57.422 55.803 -0.221 0.000 0.844 159 Q CB 0.029 28.668 28.738 -0.165 0.000 0.898 159 Q HN 0.410 nan 8.270 nan 0.000 0.426 160 D N 0.712 121.012 120.400 -0.166 0.000 2.106 160 D HA -0.201 3.951 4.640 -0.813 0.000 0.191 160 D C 1.930 178.104 176.300 -0.210 0.000 0.997 160 D CA 1.577 55.491 54.000 -0.144 0.000 0.834 160 D CB -0.324 40.405 40.800 -0.118 0.000 0.956 160 D HN 0.391 nan 8.370 nan 0.000 0.448 161 I N 0.455 120.829 120.570 -0.326 0.000 2.226 161 I HA -0.231 3.451 4.170 -0.813 0.000 0.245 161 I C 2.456 178.295 176.117 -0.464 0.000 1.100 161 I CA 0.628 61.660 61.300 -0.447 0.000 1.374 161 I CB -0.276 37.273 38.000 -0.751 0.000 1.057 161 I HN -0.094 nan 8.210 nan 0.000 0.413 162 V N 0.670 120.287 119.914 -0.496 0.000 2.261 162 V HA -0.269 3.364 4.120 -0.813 0.000 0.246 162 V C 2.412 178.377 176.094 -0.215 0.000 1.047 162 V CA 1.602 63.693 62.300 -0.349 0.000 1.015 162 V CB -0.582 31.086 31.823 -0.257 0.000 0.642 162 V HN 0.264 nan 8.190 nan 0.000 0.446 163 L N 0.494 121.621 121.223 -0.161 0.000 2.079 163 L HA -0.172 3.681 4.340 -0.813 0.000 0.210 163 L C 2.208 179.021 176.870 -0.095 0.000 1.081 163 L CA 2.160 56.942 54.840 -0.097 0.000 0.752 163 L CB -1.364 40.661 42.059 -0.056 0.000 0.896 163 L HN 0.469 nan 8.230 nan 0.000 0.433 164 N N -0.711 117.917 118.700 -0.121 0.000 2.084 164 N HA -0.183 4.069 4.740 -0.813 0.000 0.190 164 N C 1.752 177.201 175.510 -0.102 0.000 1.030 164 N CA 1.195 54.185 53.050 -0.101 0.000 0.849 164 N CB 0.119 38.539 38.487 -0.113 0.000 1.012 164 N HN 0.218 nan 8.380 nan 0.000 0.423 165 E N 0.003 120.118 120.200 -0.143 0.000 2.106 165 E HA -0.074 3.788 4.350 -0.813 0.000 0.192 165 E C 2.201 178.724 176.600 -0.129 0.000 0.984 165 E CA 0.573 56.892 56.400 -0.135 0.000 0.806 165 E CB -0.567 29.032 29.700 -0.168 0.000 0.750 165 E HN 0.248 nan 8.360 nan 0.000 0.458 166 V N 1.814 121.633 119.914 -0.159 0.000 2.295 166 V HA -0.259 3.373 4.120 -0.813 0.000 0.246 166 V C 2.552 178.616 176.094 -0.051 0.000 1.049 166 V CA 2.049 64.227 62.300 -0.204 0.000 1.024 166 V CB -0.474 31.205 31.823 -0.240 0.000 0.648 166 V HN 0.227 nan 8.190 nan 0.000 0.447 167 K N 0.354 120.747 120.400 -0.013 0.000 2.147 167 K HA -0.236 3.596 4.320 -0.813 0.000 0.205 167 K C 2.268 178.895 176.600 0.044 0.000 1.049 167 K CA 1.705 58.018 56.287 0.044 0.000 0.936 167 K CB -0.166 32.342 32.500 0.013 0.000 0.722 167 K HN 0.394 nan 8.250 nan 0.000 0.446 168 K N 0.336 120.739 120.400 0.004 0.000 2.148 168 K HA -0.089 3.743 4.320 -0.813 0.000 0.204 168 K C 1.719 178.335 176.600 0.027 0.000 1.050 168 K CA 1.156 57.444 56.287 0.002 0.000 0.942 168 K CB 0.165 32.647 32.500 -0.029 0.000 0.724 168 K HN 0.021 nan 8.250 nan 0.000 0.446 169 V N 0.651 120.592 119.914 0.045 0.000 2.453 169 V HA -0.104 3.528 4.120 -0.813 0.000 0.247 169 V C 0.575 176.775 176.094 0.177 0.000 1.048 169 V CA 1.374 63.730 62.300 0.093 0.000 1.049 169 V CB -0.193 31.679 31.823 0.081 0.000 0.672 169 V HN 0.426 nan 8.190 nan 0.000 0.457 170 D N -1.624 118.931 120.400 0.258 0.000 2.614 170 D HA 0.066 4.219 4.640 -0.813 0.000 0.203 170 D C 0.706 177.128 176.300 0.202 0.000 1.312 170 D CA 0.520 54.638 54.000 0.197 0.000 0.889 170 D CB 1.549 42.415 40.800 0.110 0.000 1.615 170 D HN 0.134 nan 8.370 nan 0.000 0.567 171 S N 2.251 118.005 115.700 0.090 0.000 2.547 171 S HA -0.079 3.903 4.470 -0.813 0.000 0.235 171 S C 1.083 175.693 174.600 0.017 0.000 0.980 171 S CA 0.620 58.855 58.200 0.057 0.000 0.941 171 S CB 0.019 63.233 63.200 0.023 0.000 0.763 171 S HN 0.548 nan 8.310 nan 0.000 0.532 172 E N -0.325 119.850 120.200 -0.042 0.000 2.478 172 E HA 0.142 4.005 4.350 -0.813 0.000 0.194 172 E C -0.583 175.879 176.600 -0.230 0.000 1.045 172 E CA -0.236 56.045 56.400 -0.198 0.000 0.868 172 E CB 0.085 29.558 29.700 -0.379 0.000 0.885 172 E HN 0.585 nan 8.360 nan 0.000 0.505 173 Y N 0.604 120.874 120.300 -0.051 0.000 2.457 173 Y HA 0.101 4.162 4.550 -0.815 0.000 0.341 173 Y C 0.575 176.434 175.900 -0.069 0.000 1.240 173 Y CA 0.354 58.450 58.100 -0.007 0.000 1.437 173 Y CB 0.510 39.002 38.460 0.053 0.000 1.328 173 Y HN -0.120 nan 8.280 nan 0.000 0.588 174 I N 2.362 122.990 120.570 0.097 0.000 2.436 174 I HA 0.580 4.262 4.170 -0.813 0.000 0.289 174 I C -0.708 175.425 176.117 0.025 0.000 1.010 174 I CA -0.759 60.528 61.300 -0.021 0.000 1.098 174 I CB 1.471 39.339 38.000 -0.220 0.000 1.266 174 I HN 0.601 nan 8.210 nan 0.000 0.434 175 A N 4.035 126.911 122.820 0.093 0.000 2.371 175 A HA 0.903 4.735 4.320 -0.813 0.000 0.311 175 A C -0.642 177.053 177.584 0.186 0.000 1.068 175 A CA -0.477 51.639 52.037 0.131 0.000 0.744 175 A CB 1.541 20.566 19.000 0.041 0.000 1.239 175 A HN 0.594 nan 8.150 nan 0.000 0.435 176 T N 1.742 116.434 114.554 0.230 0.000 3.031 176 T HA 0.387 4.249 4.350 -0.813 0.000 0.305 176 T C -0.705 174.088 174.700 0.155 0.000 0.985 176 T CA -0.369 61.853 62.100 0.204 0.000 1.008 176 T CB 1.163 70.173 68.868 0.238 0.000 1.005 176 T HN 0.487 nan 8.240 nan 0.000 0.444 177 V N 3.601 123.612 119.914 0.161 0.000 2.427 177 V HA 0.176 3.808 4.120 -0.813 0.000 0.268 177 V C 0.803 177.037 176.094 0.234 0.000 1.046 177 V CA -0.272 62.128 62.300 0.167 0.000 0.970 177 V CB -0.452 31.458 31.823 0.145 0.000 1.001 177 V HN 1.074 nan 8.190 nan 0.000 0.476 178 C N 3.570 122.975 119.300 0.175 0.000 1.860 178 C HA 0.946 4.918 4.460 -0.813 0.000 0.305 178 C C 1.381 176.477 174.990 0.176 0.000 2.992 178 C CA 0.323 59.442 59.018 0.169 0.000 1.874 178 C CB -0.030 27.808 27.740 0.164 0.000 2.420 178 C HN 1.267 nan 8.230 nan 0.000 0.313 179 G N 0.577 109.461 108.800 0.141 0.000 2.698 179 G HA2 -0.218 3.255 3.960 -0.813 0.000 0.233 179 G HA3 -0.218 3.255 3.960 -0.813 0.000 0.233 179 G C 0.829 175.781 174.900 0.087 0.000 1.352 179 G CA 0.769 45.939 45.100 0.115 0.000 0.879 179 G HN 1.589 nan 8.290 nan 0.000 0.567 180 S N -0.923 114.823 115.700 0.077 0.000 2.419 180 S HA -0.081 3.901 4.470 -0.813 0.000 0.233 180 S C 2.152 176.786 174.600 0.057 0.000 1.016 180 S CA 2.077 60.303 58.200 0.043 0.000 0.974 180 S CB -0.348 62.877 63.200 0.042 0.000 0.786 180 S HN 1.506 nan 8.310 nan 0.000 0.492 181 F N 2.608 122.553 119.950 -0.009 0.000 2.126 181 F HA -0.062 3.983 4.527 -0.804 0.000 0.299 181 F C 2.679 178.472 175.800 -0.012 0.000 1.096 181 F CA 1.742 59.737 58.000 -0.008 0.000 1.255 181 F CB -0.202 38.797 39.000 -0.001 0.000 0.997 181 F HN 0.124 nan 8.300 nan 0.000 0.479 182 R N 0.496 120.920 120.500 -0.127 0.000 2.148 182 R HA -0.013 3.839 4.340 -0.813 0.000 0.223 182 R C 1.631 177.806 176.300 -0.208 0.000 1.088 182 R CA 0.729 56.707 56.100 -0.203 0.000 0.985 182 R CB -0.103 30.192 30.300 -0.008 0.000 0.880 182 R HN 0.281 nan 8.270 nan 0.000 0.451 183 R N -0.445 119.958 120.500 -0.162 0.000 2.363 183 R HA 0.099 3.951 4.340 -0.813 0.000 0.236 183 R C 0.641 176.839 176.300 -0.170 0.000 0.966 183 R CA 0.550 56.550 56.100 -0.167 0.000 1.100 183 R CB 0.449 30.665 30.300 -0.140 0.000 1.125 183 R HN 0.390 nan 8.270 nan 0.000 0.514 184 G N 0.975 109.640 108.800 -0.225 0.000 2.153 184 G HA2 -0.356 3.117 3.960 -0.813 0.000 0.252 184 G HA3 -0.356 3.117 3.960 -0.813 0.000 0.252 184 G C 0.366 175.189 174.900 -0.128 0.000 0.994 184 G CA 0.161 45.139 45.100 -0.203 0.000 0.698 184 G HN 0.559 nan 8.290 nan 0.000 0.521 185 A N -0.360 122.405 122.820 -0.091 0.000 2.520 185 A HA 0.529 4.362 4.320 -0.813 0.000 0.235 185 A C 1.293 178.881 177.584 0.007 0.000 1.065 185 A CA 1.396 53.419 52.037 -0.024 0.000 0.764 185 A CB 0.318 19.327 19.000 0.015 0.000 1.002 185 A HN 0.807 nan 8.150 nan 0.000 0.502 186 E N 0.480 120.689 120.200 0.015 0.000 2.371 186 E HA 0.036 3.898 4.350 -0.813 0.000 0.194 186 E C 0.454 177.085 176.600 0.052 0.000 1.012 186 E CA 1.108 57.525 56.400 0.028 0.000 0.860 186 E CB 0.005 29.715 29.700 0.016 0.000 0.811 186 E HN 0.787 nan 8.360 nan 0.000 0.502 187 S N -2.198 113.536 115.700 0.057 0.000 2.596 187 S HA 0.786 4.768 4.470 -0.813 0.000 0.270 187 S C -0.640 174.002 174.600 0.071 0.000 1.155 187 S CA -0.885 57.353 58.200 0.063 0.000 0.827 187 S CB 1.840 65.067 63.200 0.045 0.000 1.130 187 S HN -0.066 nan 8.310 nan 0.000 0.467 188 S N -0.561 115.178 115.700 0.065 0.000 2.588 188 S HA 0.720 4.702 4.470 -0.813 0.000 0.275 188 S C 0.879 175.497 174.600 0.030 0.000 1.130 188 S CA -0.442 57.794 58.200 0.059 0.000 0.855 188 S CB 1.586 64.835 63.200 0.081 0.000 1.116 188 S HN 1.130 nan 8.310 nan 0.000 0.472 189 G N 0.548 109.360 108.800 0.020 0.000 2.492 189 G HA2 0.276 3.748 3.960 -0.813 0.000 0.214 189 G HA3 0.276 3.748 3.960 -0.813 0.000 0.214 189 G C -0.057 174.825 174.900 -0.030 0.000 1.147 189 G CA 0.713 45.813 45.100 -0.001 0.000 0.809 189 G HN 0.775 nan 8.290 nan 0.000 0.533 190 D N -2.152 118.231 120.400 -0.029 0.000 2.779 190 D HA 0.302 4.454 4.640 -0.813 0.000 0.331 190 D C -0.901 175.373 176.300 -0.043 0.000 1.331 190 D CA -0.827 53.137 54.000 -0.061 0.000 0.866 190 D CB 0.632 41.374 40.800 -0.097 0.000 1.409 190 D HN 0.003 nan 8.370 nan 0.000 0.486 191 M N 0.644 120.209 119.600 -0.058 0.000 2.181 191 M HA 0.353 4.345 4.480 -0.813 0.000 0.323 191 M C -1.648 174.636 176.300 -0.027 0.000 1.004 191 M CA -0.493 54.778 55.300 -0.049 0.000 0.941 191 M CB 1.308 33.871 32.600 -0.061 0.000 1.579 191 M HN 0.308 nan 8.290 nan 0.000 0.427 192 D N 4.698 125.093 120.400 -0.007 0.000 2.414 192 D HA 0.399 4.551 4.640 -0.813 0.000 0.232 192 D C -1.441 174.858 176.300 -0.002 0.000 1.070 192 D CA -0.109 53.877 54.000 -0.022 0.000 0.839 192 D CB 1.694 42.484 40.800 -0.017 0.000 1.079 192 D HN 0.407 nan 8.370 nan 0.000 0.521 193 V N 5.061 124.971 119.914 -0.007 0.000 2.370 193 V HA 0.372 4.004 4.120 -0.813 0.000 0.283 193 V C 0.354 176.463 176.094 0.026 0.000 1.023 193 V CA -0.774 61.538 62.300 0.020 0.000 0.857 193 V CB 1.618 33.450 31.823 0.014 0.000 0.985 193 V HN 0.394 nan 8.190 nan 0.000 0.443 194 L N 5.742 127.011 121.223 0.076 0.000 2.295 194 L HA 0.611 4.463 4.340 -0.813 0.000 0.285 194 L C -0.726 176.338 176.870 0.324 0.000 1.035 194 L CA -0.516 54.407 54.840 0.139 0.000 0.806 194 L CB 1.593 43.668 42.059 0.027 0.000 1.214 194 L HN 0.430 nan 8.230 nan 0.000 0.426 195 L N 2.356 123.782 121.223 0.339 0.000 2.381 195 L HA 0.729 4.581 4.340 -0.813 0.000 0.268 195 L C -0.140 176.896 176.870 0.276 0.000 0.997 195 L CA 0.164 55.166 54.840 0.271 0.000 0.818 195 L CB 2.332 44.473 42.059 0.137 0.000 1.310 195 L HN 0.626 nan 8.230 nan 0.000 0.416 196 T N 1.819 116.414 114.554 0.068 0.000 2.816 196 T HA 0.505 4.367 4.350 -0.813 0.000 0.299 196 T C -2.007 172.775 174.700 0.137 0.000 1.230 196 T CA -0.428 61.693 62.100 0.035 0.000 1.007 196 T CB 1.013 69.647 68.868 -0.389 0.000 1.289 196 T HN 0.652 nan 8.240 nan 0.000 0.508 197 H N 1.143 120.234 119.070 0.036 0.000 2.996 197 H HA 0.352 4.420 4.556 -0.813 0.000 0.368 197 H C -2.417 172.896 175.328 -0.025 0.000 1.185 197 H CA -1.584 54.430 56.048 -0.056 0.000 1.160 197 H CB 2.636 32.307 29.762 -0.152 0.000 1.820 197 H HN 0.329 nan 8.280 nan 0.000 0.547 198 P HA -0.148 nan 4.420 nan 0.000 0.218 198 P C 1.153 178.513 177.300 0.099 0.000 1.148 198 P CA 1.807 64.862 63.100 -0.074 0.000 0.822 198 P CB 0.203 31.795 31.700 -0.180 0.000 0.784 199 S N -2.511 113.375 115.700 0.309 0.000 2.603 199 S HA 0.027 4.009 4.470 -0.813 0.000 0.220 199 S C 0.301 175.062 174.600 0.269 0.000 0.967 199 S CA -0.183 58.162 58.200 0.241 0.000 0.920 199 S CB -0.875 62.443 63.200 0.197 0.000 0.773 199 S HN -0.030 nan 8.310 nan 0.000 0.529 200 F N 3.435 123.436 119.950 0.085 0.000 2.434 200 F HA 0.600 4.640 4.527 -0.812 0.000 0.355 200 F C -0.201 175.633 175.800 0.057 0.000 1.115 200 F CA -0.970 57.066 58.000 0.059 0.000 1.010 200 F CB 1.220 40.259 39.000 0.065 0.000 1.234 200 F HN 0.197 nan 8.300 nan 0.000 0.439 201 T N 0.626 115.097 114.554 -0.138 0.000 2.883 201 T HA 0.357 4.219 4.350 -0.813 0.000 0.296 201 T C 0.870 175.438 174.700 -0.221 0.000 1.117 201 T CA -0.370 61.587 62.100 -0.239 0.000 1.006 201 T CB 1.487 70.315 68.868 -0.067 0.000 1.191 201 T HN 0.259 nan 8.240 nan 0.000 0.508 202 S N 0.454 116.046 115.700 -0.180 0.000 2.372 202 S HA -0.149 3.833 4.470 -0.813 0.000 0.227 202 S C 1.365 175.954 174.600 -0.019 0.000 1.044 202 S CA 1.948 60.092 58.200 -0.095 0.000 1.050 202 S CB -0.491 62.675 63.200 -0.058 0.000 0.901 202 S HN 0.856 nan 8.310 nan 0.000 0.447 203 E N 0.904 121.100 120.200 -0.006 0.000 2.403 203 E HA 0.148 4.010 4.350 -0.813 0.000 0.188 203 E C 0.932 177.555 176.600 0.039 0.000 1.056 203 E CA -0.150 56.261 56.400 0.018 0.000 0.892 203 E CB 0.284 29.992 29.700 0.013 0.000 1.049 203 E HN 0.537 nan 8.360 nan 0.000 0.465 204 S N -1.839 113.898 115.700 0.063 0.000 2.869 204 S HA 0.394 4.376 4.470 -0.813 0.000 0.237 204 S C 0.548 175.224 174.600 0.127 0.000 1.077 204 S CA -0.783 57.473 58.200 0.093 0.000 1.140 204 S CB 0.541 63.807 63.200 0.110 0.000 1.187 204 S HN -0.066 nan 8.310 nan 0.000 0.571 205 T N 1.395 116.037 114.554 0.147 0.000 2.910 205 T HA 0.362 4.224 4.350 -0.813 0.000 0.293 205 T C 0.762 175.561 174.700 0.165 0.000 1.015 205 T CA -0.578 61.590 62.100 0.114 0.000 1.094 205 T CB 1.069 69.970 68.868 0.056 0.000 0.968 205 T HN 0.496 nan 8.240 nan 0.000 0.521 206 K N 0.718 121.164 120.400 0.077 0.000 2.243 206 K HA 0.018 3.850 4.320 -0.813 0.000 0.201 206 K C 0.250 176.718 176.600 -0.220 0.000 1.051 206 K CA 0.221 56.514 56.287 0.011 0.000 0.970 206 K CB 0.060 32.581 32.500 0.036 0.000 0.755 206 K HN 0.640 nan 8.250 nan 0.000 0.465 207 Q N 0.724 120.432 119.800 -0.152 0.000 2.813 207 Q HA -0.147 3.705 4.340 -0.813 0.000 0.110 207 Q C -1.990 173.894 176.000 -0.195 0.000 1.481 207 Q CA -0.255 55.442 55.803 -0.177 0.000 0.501 207 Q CB -0.213 28.401 28.738 -0.206 0.000 0.666 207 Q HN 0.266 nan 8.270 nan 0.000 0.319 208 P HA -0.112 nan 4.420 nan 0.000 0.236 208 P C 0.913 178.188 177.300 -0.041 0.000 1.177 208 P CA 1.431 64.481 63.100 -0.083 0.000 0.773 208 P CB 0.211 31.869 31.700 -0.070 0.000 0.878 209 K N 0.664 121.036 120.400 -0.046 0.000 2.167 209 K HA 0.008 3.840 4.320 -0.813 0.000 0.203 209 K C 2.222 178.847 176.600 0.042 0.000 1.052 209 K CA 0.858 57.160 56.287 0.025 0.000 0.956 209 K CB -1.558 30.939 32.500 -0.004 0.000 0.735 209 K HN 0.122 nan 8.250 nan 0.000 0.451 210 L N -0.439 120.763 121.223 -0.034 0.000 2.012 210 L HA -0.147 3.706 4.340 -0.813 0.000 0.210 210 L C 2.677 179.602 176.870 0.093 0.000 1.073 210 L CA 1.283 56.145 54.840 0.037 0.000 0.748 210 L CB -0.304 41.709 42.059 -0.076 0.000 0.891 210 L HN 0.397 nan 8.230 nan 0.000 0.431 211 L N -0.945 120.289 121.223 0.018 0.000 2.131 211 L HA -0.168 3.684 4.340 -0.813 0.000 0.206 211 L C 2.537 179.387 176.870 -0.033 0.000 1.087 211 L CA 1.670 56.506 54.840 -0.008 0.000 0.767 211 L CB -0.604 41.465 42.059 0.018 0.000 0.917 211 L HN 0.241 nan 8.230 nan 0.000 0.441 212 H N -0.747 118.289 119.070 -0.058 0.000 2.353 212 H HA -0.163 3.905 4.556 -0.813 0.000 0.300 212 H C 2.153 177.437 175.328 -0.074 0.000 1.090 212 H CA 2.289 58.301 56.048 -0.059 0.000 1.327 212 H CB 0.034 29.774 29.762 -0.037 0.000 1.383 212 H HN 0.483 nan 8.280 nan 0.000 0.508 213 Q N -0.319 119.391 119.800 -0.150 0.000 2.050 213 Q HA -0.125 3.727 4.340 -0.813 0.000 0.202 213 Q C 2.577 178.437 176.000 -0.234 0.000 0.980 213 Q CA 1.765 57.456 55.803 -0.186 0.000 0.840 213 Q CB -0.037 28.704 28.738 0.006 0.000 0.898 213 Q HN 0.367 nan 8.270 nan 0.000 0.424 214 V N 0.203 119.978 119.914 -0.232 0.000 2.295 214 V HA -0.235 3.397 4.120 -0.813 0.000 0.246 214 V C 2.258 178.160 176.094 -0.320 0.000 1.049 214 V CA 1.445 63.559 62.300 -0.309 0.000 1.024 214 V CB -0.449 31.119 31.823 -0.425 0.000 0.648 214 V HN 0.193 nan 8.190 nan 0.000 0.447 215 V N -0.381 119.304 119.914 -0.381 0.000 2.332 215 V HA -0.285 3.347 4.120 -0.813 0.000 0.248 215 V C 2.464 178.351 176.094 -0.345 0.000 1.055 215 V CA 2.107 64.120 62.300 -0.478 0.000 1.038 215 V CB -0.593 30.869 31.823 -0.601 0.000 0.651 215 V HN 0.607 nan 8.190 nan 0.000 0.450 216 E N -0.448 119.532 120.200 -0.368 0.000 2.085 216 E HA -0.315 3.548 4.350 -0.813 0.000 0.194 216 E C 2.289 178.767 176.600 -0.202 0.000 0.994 216 E CA 1.655 57.876 56.400 -0.299 0.000 0.801 216 E CB -0.085 29.374 29.700 -0.402 0.000 0.743 216 E HN 0.541 nan 8.360 nan 0.000 0.453 217 Q N 0.915 120.597 119.800 -0.197 0.000 2.084 217 Q HA -0.112 3.740 4.340 -0.813 0.000 0.202 217 Q C 2.018 177.938 176.000 -0.133 0.000 0.978 217 Q CA 1.272 56.985 55.803 -0.150 0.000 0.844 217 Q CB -0.254 28.400 28.738 -0.140 0.000 0.898 217 Q HN 0.280 nan 8.270 nan 0.000 0.426 218 L N -0.043 121.103 121.223 -0.129 0.000 2.275 218 L HA -0.160 3.692 4.340 -0.813 0.000 0.215 218 L C 2.314 179.178 176.870 -0.010 0.000 1.119 218 L CA 1.088 55.907 54.840 -0.035 0.000 0.790 218 L CB -0.250 41.815 42.059 0.011 0.000 0.919 218 L HN 0.346 nan 8.230 nan 0.000 0.443 219 Q N -0.479 119.273 119.800 -0.079 0.000 2.250 219 Q HA -0.145 3.707 4.340 -0.813 0.000 0.200 219 Q C 2.088 178.006 176.000 -0.137 0.000 0.941 219 Q CA 0.601 56.371 55.803 -0.056 0.000 0.872 219 Q CB 0.136 28.846 28.738 -0.046 0.000 0.965 219 Q HN 0.342 nan 8.270 nan 0.000 0.480 220 K N 1.076 121.372 120.400 -0.172 0.000 2.057 220 K HA -0.108 3.724 4.320 -0.813 0.000 0.207 220 K C 1.638 177.974 176.600 -0.440 0.000 1.049 220 K CA 1.478 57.617 56.287 -0.247 0.000 0.931 220 K CB 0.159 32.565 32.500 -0.158 0.000 0.714 220 K HN 0.194 nan 8.250 nan 0.000 0.440 221 V N -1.800 117.943 119.914 -0.286 0.000 3.563 221 V HA 0.092 3.724 4.120 -0.813 0.000 0.299 221 V C -0.306 175.715 176.094 -0.120 0.000 1.290 221 V CA 0.010 62.176 62.300 -0.224 0.000 1.201 221 V CB -1.003 30.768 31.823 -0.086 0.000 1.045 221 V HN 0.401 nan 8.190 nan 0.000 0.425 222 H N -2.252 116.852 119.070 0.057 0.000 2.899 222 H HA -0.251 3.817 4.556 -0.813 0.000 0.282 222 H C 0.809 176.192 175.328 0.092 0.000 1.198 222 H CA 1.406 57.491 56.048 0.061 0.000 1.140 222 H CB -1.998 27.794 29.762 0.050 0.000 1.317 222 H HN 0.660 nan 8.280 nan 0.000 0.375 223 F N 0.812 120.765 119.950 0.004 0.000 2.179 223 F HA 0.218 4.256 4.527 -0.814 0.000 0.292 223 F C 1.376 177.167 175.800 -0.015 0.000 1.089 223 F CA 0.424 58.407 58.000 -0.027 0.000 1.295 223 F CB 0.335 39.292 39.000 -0.072 0.000 1.041 223 F HN 0.059 nan 8.300 nan 0.000 0.487 224 I N 1.553 122.085 120.570 -0.064 0.000 2.371 224 I HA 0.077 3.759 4.170 -0.813 0.000 0.290 224 I C 1.242 177.359 176.117 0.000 0.000 1.028 224 I CA 0.411 61.650 61.300 -0.103 0.000 1.345 224 I CB 1.330 39.326 38.000 -0.007 0.000 1.407 224 I HN 0.234 nan 8.210 nan 0.000 0.501 225 T N 0.178 114.738 114.554 0.010 0.000 3.000 225 T HA 0.247 4.109 4.350 -0.813 0.000 0.248 225 T C 0.190 174.993 174.700 0.172 0.000 1.034 225 T CA 0.040 62.205 62.100 0.108 0.000 1.060 225 T CB 0.154 69.106 68.868 0.141 0.000 0.983 225 T HN 0.542 nan 8.240 nan 0.000 0.482 226 D N -0.132 120.373 120.400 0.175 0.000 2.602 226 D HA 0.551 4.703 4.640 -0.813 0.000 0.236 226 D C -1.475 174.937 176.300 0.187 0.000 1.209 226 D CA -0.519 53.606 54.000 0.209 0.000 0.831 226 D CB 2.197 43.153 40.800 0.258 0.000 1.478 226 D HN -0.037 nan 8.370 nan 0.000 0.438 227 T N 1.215 115.885 114.554 0.192 0.000 2.847 227 T HA 0.302 4.165 4.350 -0.813 0.000 0.291 227 T C 0.911 175.634 174.700 0.038 0.000 0.998 227 T CA -0.483 61.661 62.100 0.074 0.000 0.967 227 T CB 0.942 69.912 68.868 0.170 0.000 0.954 227 T HN 0.236 nan 8.240 nan 0.000 0.441 228 L N 1.863 122.955 121.223 -0.218 0.000 2.102 228 L HA 0.209 4.061 4.340 -0.813 0.000 0.202 228 L C 1.144 177.899 176.870 -0.191 0.000 1.076 228 L CA 0.346 55.004 54.840 -0.304 0.000 0.761 228 L CB -0.027 41.674 42.059 -0.597 0.000 0.921 228 L HN 0.695 nan 8.230 nan 0.000 0.444 229 S N -0.866 114.679 115.700 -0.259 0.000 2.547 229 S HA 0.555 4.538 4.470 -0.813 0.000 0.270 229 S C -0.915 173.580 174.600 -0.175 0.000 1.150 229 S CA -0.915 57.199 58.200 -0.143 0.000 0.850 229 S CB 2.692 65.834 63.200 -0.098 0.000 1.118 229 S HN 0.155 nan 8.310 nan 0.000 0.461 230 K N 0.770 121.158 120.400 -0.020 0.000 2.606 230 K HA 0.567 4.399 4.320 -0.813 0.000 0.259 230 K C -0.232 176.426 176.600 0.096 0.000 1.001 230 K CA -0.370 55.978 56.287 0.102 0.000 0.881 230 K CB 1.020 33.681 32.500 0.267 0.000 1.288 230 K HN 1.020 nan 8.250 nan 0.000 0.452 231 G N 1.949 110.808 108.800 0.097 0.000 3.217 231 G HA2 0.233 3.705 3.960 -0.813 0.000 0.213 231 G HA3 0.233 3.705 3.960 -0.813 0.000 0.213 231 G C -0.209 174.736 174.900 0.074 0.000 1.294 231 G CA -0.489 44.654 45.100 0.071 0.000 0.987 231 G HN 0.645 nan 8.290 nan 0.000 0.584 232 E N -1.002 119.227 120.200 0.048 0.000 2.371 232 E HA 0.051 3.913 4.350 -0.813 0.000 0.194 232 E C 1.743 178.359 176.600 0.026 0.000 1.012 232 E CA 0.922 57.334 56.400 0.020 0.000 0.860 232 E CB 0.353 30.048 29.700 -0.009 0.000 0.811 232 E HN 0.339 nan 8.360 nan 0.000 0.502 233 T N -0.056 114.542 114.554 0.073 0.000 3.085 233 T HA 0.082 3.944 4.350 -0.813 0.000 0.241 233 T C 0.492 175.266 174.700 0.122 0.000 0.988 233 T CA 0.116 62.284 62.100 0.114 0.000 1.117 233 T CB 0.634 69.593 68.868 0.152 0.000 0.978 233 T HN -0.130 nan 8.240 nan 0.000 0.454 234 K N 0.531 120.998 120.400 0.111 0.000 2.259 234 K HA 0.578 4.411 4.320 -0.813 0.000 0.252 234 K C -1.975 174.709 176.600 0.140 0.000 0.936 234 K CA -0.861 55.488 56.287 0.103 0.000 0.810 234 K CB 1.501 34.038 32.500 0.062 0.000 1.143 234 K HN 0.107 nan 8.250 nan 0.000 0.427 235 F N 4.513 124.454 119.950 -0.013 0.000 2.547 235 F HA 0.512 4.549 4.527 -0.815 0.000 0.316 235 F C -1.493 174.283 175.800 -0.041 0.000 1.121 235 F CA -0.655 57.334 58.000 -0.019 0.000 0.911 235 F CB 1.462 40.450 39.000 -0.019 0.000 1.179 235 F HN 0.380 nan 8.300 nan 0.000 0.443 236 M N 5.946 124.980 119.600 -0.942 0.000 2.263 236 M HA 0.707 4.699 4.480 -0.813 0.000 0.295 236 M C -0.273 175.399 176.300 -1.046 0.000 1.028 236 M CA -0.533 54.342 55.300 -0.708 0.000 0.921 236 M CB 1.988 34.360 32.600 -0.380 0.000 1.601 236 M HN 0.853 nan 8.290 nan 0.000 0.440 237 G N 1.590 109.989 108.800 -0.669 0.000 2.677 237 G HA2 0.741 4.213 3.960 -0.813 0.000 0.283 237 G HA3 0.741 4.213 3.960 -0.813 0.000 0.283 237 G C -1.898 172.930 174.900 -0.121 0.000 1.221 237 G CA -0.467 44.408 45.100 -0.374 0.000 0.851 237 G HN 0.512 nan 8.290 nan 0.000 0.504 238 V N -0.304 119.611 119.914 0.002 0.000 2.876 238 V HA 0.692 4.324 4.120 -0.813 0.000 0.312 238 V C 0.028 176.042 176.094 -0.134 0.000 1.085 238 V CA -0.497 61.779 62.300 -0.041 0.000 0.945 238 V CB 1.085 32.923 31.823 0.025 0.000 1.017 238 V HN 1.507 nan 8.190 nan 0.000 0.428 239 C N 2.007 121.128 119.300 -0.297 0.000 3.236 239 C HA 0.947 4.920 4.460 -0.813 0.000 0.312 239 C C -0.965 173.684 174.990 -0.569 0.000 1.374 239 C CA -0.648 57.987 59.018 -0.639 0.000 1.455 239 C CB 1.643 28.635 27.740 -1.246 0.000 1.834 239 C HN 1.045 nan 8.230 nan 0.000 0.460 240 Q N 0.801 120.221 119.800 -0.633 0.000 2.327 240 Q HA 0.507 4.359 4.340 -0.813 0.000 0.265 240 Q C -1.809 174.081 176.000 -0.182 0.000 0.993 240 Q CA -0.497 55.062 55.803 -0.407 0.000 0.885 240 Q CB 1.717 30.106 28.738 -0.581 0.000 1.379 240 Q HN 0.895 nan 8.270 nan 0.000 0.408 241 L N 5.474 126.615 121.223 -0.137 0.000 2.453 241 L HA 0.299 4.151 4.340 -0.813 0.000 0.272 241 L C -1.799 175.100 176.870 0.049 0.000 1.182 241 L CA -1.388 53.377 54.840 -0.124 0.000 0.858 241 L CB 0.260 41.930 42.059 -0.648 0.000 1.120 241 L HN 0.510 nan 8.230 nan 0.000 0.474 242 P HA -0.036 nan 4.420 nan 0.000 0.267 242 P C -0.504 176.939 177.300 0.240 0.000 1.200 242 P CA -0.181 63.005 63.100 0.142 0.000 0.772 242 P CB 0.984 32.748 31.700 0.107 0.000 0.855 243 S N 2.001 117.804 115.700 0.172 0.000 2.548 243 S HA 0.149 4.132 4.470 -0.813 0.000 0.277 243 S C 0.052 174.706 174.600 0.090 0.000 1.315 243 S CA -0.583 57.693 58.200 0.126 0.000 1.050 243 S CB -0.144 63.079 63.200 0.040 0.000 0.918 243 S HN 0.214 nan 8.310 nan 0.000 0.497 244 K N 3.825 124.266 120.400 0.068 0.000 2.249 244 K HA 0.204 4.036 4.320 -0.813 0.000 0.280 244 K C 0.029 176.637 176.600 0.013 0.000 1.033 244 K CA -0.633 55.684 56.287 0.049 0.000 0.946 244 K CB 0.326 32.855 32.500 0.050 0.000 1.005 244 K HN 0.609 nan 8.250 nan 0.000 0.469 245 N N 3.697 122.406 118.700 0.016 0.000 2.294 245 N HA -0.143 4.109 4.740 -0.813 0.000 0.263 245 N C -0.014 175.494 175.510 -0.003 0.000 1.281 245 N CA 1.042 54.096 53.050 0.006 0.000 0.846 245 N CB 0.398 38.890 38.487 0.009 0.000 1.061 245 N HN 0.708 nan 8.380 nan 0.000 0.478 246 D N -0.588 119.806 120.400 -0.009 0.000 2.593 246 D HA -0.203 3.949 4.640 -0.813 0.000 0.176 246 D C 0.321 176.605 176.300 -0.027 0.000 1.580 246 D CA 1.424 55.416 54.000 -0.014 0.000 1.831 246 D CB -0.608 40.186 40.800 -0.009 0.000 1.384 246 D HN 0.717 nan 8.370 nan 0.000 0.479 247 E N 1.803 121.981 120.200 -0.037 0.000 2.409 247 E HA 0.132 3.994 4.350 -0.813 0.000 0.257 247 E C 0.364 176.905 176.600 -0.098 0.000 1.150 247 E CA -0.218 56.141 56.400 -0.067 0.000 0.942 247 E CB 0.784 30.437 29.700 -0.078 0.000 0.979 247 E HN 0.068 nan 8.360 nan 0.000 0.447 248 K N 1.757 122.079 120.400 -0.129 0.000 2.219 248 K HA -0.012 3.820 4.320 -0.813 0.000 0.258 248 K C -0.039 176.424 176.600 -0.229 0.000 1.008 248 K CA -0.122 56.082 56.287 -0.138 0.000 0.928 248 K CB 0.722 33.154 32.500 -0.113 0.000 0.983 248 K HN 0.490 nan 8.250 nan 0.000 0.484 249 E N 1.592 121.706 120.200 -0.145 0.000 2.398 249 E HA -0.034 3.829 4.350 -0.813 0.000 0.263 249 E C -0.988 175.506 176.600 -0.178 0.000 1.046 249 E CA -0.111 56.217 56.400 -0.121 0.000 0.908 249 E CB 0.438 30.138 29.700 -0.000 0.000 0.963 249 E HN 0.303 nan 8.360 nan 0.000 0.431 250 Y N 2.710 123.003 120.300 -0.011 0.000 2.301 250 Y HA 0.226 4.289 4.550 -0.811 0.000 0.328 250 Y C -1.833 174.054 175.900 -0.021 0.000 1.242 250 Y CA -2.182 55.905 58.100 -0.022 0.000 1.323 250 Y CB 0.560 38.990 38.460 -0.049 0.000 1.266 250 Y HN 0.473 nan 8.280 nan 0.000 0.527 251 P HA 0.095 nan 4.420 nan 0.000 0.275 251 P C -1.190 176.163 177.300 0.088 0.000 1.227 251 P CA -0.150 63.047 63.100 0.161 0.000 0.781 251 P CB 0.415 32.197 31.700 0.137 0.000 0.906 252 H N 2.003 121.042 119.070 -0.052 0.000 2.732 252 H HA 0.293 4.362 4.556 -0.813 0.000 0.351 252 H C 0.662 175.952 175.328 -0.062 0.000 1.090 252 H CA 0.621 56.551 56.048 -0.196 0.000 1.431 252 H CB 0.365 29.735 29.762 -0.654 0.000 1.447 252 H HN 0.141 nan 8.280 nan 0.000 0.582 253 R N 2.210 122.693 120.500 -0.029 0.000 2.803 253 R HA 0.436 4.288 4.340 -0.813 0.000 0.276 253 R C -0.141 176.084 176.300 -0.126 0.000 0.978 253 R CA -1.124 54.956 56.100 -0.033 0.000 0.939 253 R CB 1.458 31.705 30.300 -0.089 0.000 1.179 253 R HN 0.520 nan 8.270 nan 0.000 0.472 254 R N 1.534 121.886 120.500 -0.246 0.000 2.298 254 R HA 0.404 4.256 4.340 -0.813 0.000 0.310 254 R C -0.043 176.143 176.300 -0.191 0.000 1.068 254 R CA -0.226 55.662 56.100 -0.354 0.000 0.957 254 R CB 0.395 30.395 30.300 -0.499 0.000 1.003 254 R HN 0.624 nan 8.270 nan 0.000 0.454 255 I N 2.161 122.647 120.570 -0.139 0.000 2.619 255 I HA 0.295 3.977 4.170 -0.813 0.000 0.292 255 I C -1.322 174.799 176.117 0.007 0.000 1.100 255 I CA -0.693 60.584 61.300 -0.038 0.000 1.043 255 I CB 2.431 40.445 38.000 0.024 0.000 1.239 255 I HN 0.400 nan 8.210 nan 0.000 0.420 256 D N 7.533 127.945 120.400 0.019 0.000 2.457 256 D HA 0.632 4.784 4.640 -0.813 0.000 0.240 256 D C -0.861 175.499 176.300 0.100 0.000 1.041 256 D CA 0.039 54.059 54.000 0.034 0.000 0.861 256 D CB 2.787 43.545 40.800 -0.070 0.000 1.394 256 D HN 0.341 nan 8.370 nan 0.000 0.473 257 I N 1.567 122.251 120.570 0.190 0.000 2.512 257 I HA 0.354 4.036 4.170 -0.813 0.000 0.287 257 I C -0.465 175.706 176.117 0.090 0.000 1.069 257 I CA -0.732 60.636 61.300 0.115 0.000 1.056 257 I CB 1.733 39.778 38.000 0.075 0.000 1.229 257 I HN -0.006 nan 8.210 nan 0.000 0.429 258 R N 5.290 125.810 120.500 0.033 0.000 2.494 258 R HA 0.600 4.452 4.340 -0.813 0.000 0.305 258 R C -1.115 175.267 176.300 0.135 0.000 0.959 258 R CA -0.921 55.210 56.100 0.052 0.000 0.864 258 R CB 2.386 32.654 30.300 -0.053 0.000 1.159 258 R HN 0.360 nan 8.270 nan 0.000 0.446 259 L N 4.852 126.183 121.223 0.180 0.000 2.255 259 L HA 0.459 4.311 4.340 -0.813 0.000 0.289 259 L C -1.008 176.116 176.870 0.424 0.000 1.046 259 L CA -0.020 54.985 54.840 0.275 0.000 0.816 259 L CB 0.560 42.726 42.059 0.178 0.000 1.197 259 L HN 0.571 nan 8.230 nan 0.000 0.427 260 I N 6.474 127.313 120.570 0.448 0.000 2.530 260 I HA 0.454 4.136 4.170 -0.813 0.000 0.297 260 I C -2.174 174.040 176.117 0.160 0.000 1.011 260 I CA -2.284 59.233 61.300 0.361 0.000 1.107 260 I CB 1.929 40.123 38.000 0.323 0.000 1.285 260 I HN 0.449 nan 8.210 nan 0.000 0.436 261 P HA 0.024 nan 4.420 nan 0.000 0.265 261 P C 0.361 177.539 177.300 -0.203 0.000 1.193 261 P CA -0.100 62.593 63.100 -0.679 0.000 0.765 261 P CB 0.684 32.074 31.700 -0.517 0.000 0.823 262 K N 3.429 123.717 120.400 -0.186 0.000 2.113 262 K HA -0.216 3.616 4.320 -0.813 0.000 0.208 262 K C 1.126 177.735 176.600 0.015 0.000 1.047 262 K CA 1.923 58.169 56.287 -0.069 0.000 0.928 262 K CB -0.185 32.277 32.500 -0.062 0.000 0.716 262 K HN 0.557 nan 8.250 nan 0.000 0.446 263 D N -0.738 119.661 120.400 -0.003 0.000 2.363 263 D HA -0.134 4.018 4.640 -0.813 0.000 0.226 263 D C 0.738 177.090 176.300 0.086 0.000 1.020 263 D CA 0.640 54.673 54.000 0.056 0.000 0.892 263 D CB 0.214 41.031 40.800 0.028 0.000 0.900 263 D HN 0.392 nan 8.370 nan 0.000 0.531 264 Q N -1.166 118.680 119.800 0.077 0.000 2.149 264 Q HA 0.064 3.916 4.340 -0.813 0.000 0.221 264 Q C 0.600 176.662 176.000 0.103 0.000 0.807 264 Q CA -0.426 55.440 55.803 0.105 0.000 1.000 264 Q CB 0.404 29.218 28.738 0.127 0.000 1.157 264 Q HN 0.168 nan 8.270 nan 0.000 0.487 265 Y N -0.117 120.142 120.300 -0.069 0.000 2.163 265 Y HA -0.257 3.811 4.550 -0.803 0.000 0.288 265 Y C 1.295 177.071 175.900 -0.206 0.000 1.136 265 Y CA 1.769 59.758 58.100 -0.186 0.000 1.147 265 Y CB 0.095 38.326 38.460 -0.382 0.000 0.987 265 Y HN 0.108 nan 8.280 nan 0.000 0.509 266 Y N -1.808 118.576 120.300 0.140 0.000 2.373 266 Y HA -0.164 3.893 4.550 -0.823 0.000 0.293 266 Y C 2.705 178.630 175.900 0.042 0.000 1.129 266 Y CA 1.013 59.154 58.100 0.069 0.000 1.226 266 Y CB -0.996 37.557 38.460 0.155 0.000 1.000 266 Y HN 0.189 nan 8.280 nan 0.000 0.549 267 C N -0.671 118.716 119.300 0.144 0.000 2.450 267 C HA -0.013 3.959 4.460 -0.813 0.000 0.279 267 C C 2.953 177.950 174.990 0.012 0.000 1.335 267 C CA 1.154 60.221 59.018 0.082 0.000 1.749 267 C CB -1.384 26.389 27.740 0.056 0.000 1.963 267 C HN 0.732 nan 8.230 nan 0.000 0.501 268 G N 0.339 109.118 108.800 -0.035 0.000 2.394 268 G HA2 -0.096 3.376 3.960 -0.813 0.000 0.215 268 G HA3 -0.096 3.376 3.960 -0.813 0.000 0.215 268 G C 1.673 176.620 174.900 0.078 0.000 1.165 268 G CA 1.162 46.258 45.100 -0.006 0.000 0.784 268 G HN 0.363 nan 8.290 nan 0.000 0.535 269 V N 1.109 120.972 119.914 -0.086 0.000 2.233 269 V HA -0.183 3.449 4.120 -0.813 0.000 0.247 269 V C 2.696 178.860 176.094 0.116 0.000 1.050 269 V CA 1.835 64.122 62.300 -0.022 0.000 1.010 269 V CB -0.682 31.108 31.823 -0.055 0.000 0.637 269 V HN 0.383 nan 8.190 nan 0.000 0.444 270 L N -0.440 120.871 121.223 0.146 0.000 1.997 270 L HA -0.269 3.583 4.340 -0.813 0.000 0.216 270 L C 2.312 179.255 176.870 0.121 0.000 1.074 270 L CA 2.467 57.409 54.840 0.169 0.000 0.763 270 L CB -0.945 41.220 42.059 0.176 0.000 0.890 270 L HN 0.448 nan 8.230 nan 0.000 0.434 271 Y N -0.492 119.754 120.300 -0.089 0.000 2.097 271 Y HA -0.271 3.788 4.550 -0.818 0.000 0.282 271 Y C 1.972 177.690 175.900 -0.302 0.000 1.152 271 Y CA 2.081 60.023 58.100 -0.264 0.000 1.136 271 Y CB -0.448 37.703 38.460 -0.516 0.000 0.975 271 Y HN 0.226 nan 8.280 nan 0.000 0.498 272 F N -0.618 119.408 119.950 0.127 0.000 2.816 272 F HA -0.006 4.031 4.527 -0.817 0.000 0.302 272 F C 2.018 177.817 175.800 -0.002 0.000 1.178 272 F CA 1.004 59.029 58.000 0.040 0.000 1.421 272 F CB -0.534 38.518 39.000 0.088 0.000 1.114 272 F HN -0.018 nan 8.300 nan 0.000 0.573 273 T N -1.327 113.287 114.554 0.099 0.000 3.040 273 T HA 0.346 4.208 4.350 -0.813 0.000 0.252 273 T C 1.425 176.115 174.700 -0.018 0.000 1.064 273 T CA 0.752 62.882 62.100 0.051 0.000 1.110 273 T CB -0.384 68.504 68.868 0.035 0.000 0.921 273 T HN 0.439 nan 8.240 nan 0.000 0.480 274 G N 1.464 110.237 108.800 -0.045 0.000 2.645 274 G HA2 -0.238 3.234 3.960 -0.813 0.000 0.246 274 G HA3 -0.238 3.234 3.960 -0.813 0.000 0.246 274 G C 0.221 175.106 174.900 -0.024 0.000 1.322 274 G CA -0.122 44.954 45.100 -0.039 0.000 0.898 274 G HN 0.611 nan 8.290 nan 0.000 0.573 275 S N 0.074 115.779 115.700 0.008 0.000 2.608 275 S HA 0.329 4.311 4.470 -0.813 0.000 0.261 275 S C 1.912 176.546 174.600 0.057 0.000 1.314 275 S CA 0.843 59.064 58.200 0.036 0.000 0.992 275 S CB 0.563 63.786 63.200 0.038 0.000 0.935 275 S HN 0.990 nan 8.310 nan 0.000 0.564 276 D N 1.876 122.271 120.400 -0.008 0.000 2.144 276 D HA -0.168 3.985 4.640 -0.813 0.000 0.199 276 D C 1.941 178.240 176.300 -0.002 0.000 0.984 276 D CA 1.350 55.323 54.000 -0.045 0.000 0.834 276 D CB -0.364 40.413 40.800 -0.038 0.000 0.955 276 D HN 0.614 nan 8.370 nan 0.000 0.465 277 I N -0.111 120.482 120.570 0.038 0.000 2.252 277 I HA -0.176 3.507 4.170 -0.813 0.000 0.245 277 I C 2.514 178.676 176.117 0.074 0.000 1.102 277 I CA 0.806 62.135 61.300 0.048 0.000 1.385 277 I CB -0.375 37.659 38.000 0.058 0.000 1.064 277 I HN -0.115 nan 8.210 nan 0.000 0.414 278 F N 2.278 122.212 119.950 -0.025 0.000 2.171 278 F HA -0.245 3.803 4.527 -0.798 0.000 0.300 278 F C 2.135 177.927 175.800 -0.013 0.000 1.090 278 F CA 1.779 59.771 58.000 -0.014 0.000 1.293 278 F CB -0.277 38.700 39.000 -0.037 0.000 1.013 278 F HN 0.052 nan 8.300 nan 0.000 0.486 279 N N 0.682 119.367 118.700 -0.025 0.000 2.106 279 N HA -0.132 4.120 4.740 -0.813 0.000 0.188 279 N C 1.699 177.136 175.510 -0.122 0.000 1.029 279 N CA 1.523 54.498 53.050 -0.125 0.000 0.848 279 N CB -0.303 38.105 38.487 -0.130 0.000 1.007 279 N HN 0.289 nan 8.380 nan 0.000 0.423 280 K N 0.287 120.646 120.400 -0.069 0.000 2.026 280 K HA -0.022 3.810 4.320 -0.813 0.000 0.208 280 K C 1.410 177.980 176.600 -0.050 0.000 1.048 280 K CA 1.191 57.454 56.287 -0.039 0.000 0.929 280 K CB -0.090 32.401 32.500 -0.015 0.000 0.713 280 K HN 0.146 nan 8.250 nan 0.000 0.439 281 N N 0.666 119.327 118.700 -0.064 0.000 2.166 281 N HA -0.143 4.109 4.740 -0.813 0.000 0.186 281 N C 1.591 177.062 175.510 -0.064 0.000 1.019 281 N CA 1.110 54.133 53.050 -0.045 0.000 0.856 281 N CB -0.053 38.425 38.487 -0.015 0.000 0.993 281 N HN 0.182 nan 8.380 nan 0.000 0.426 282 M N 0.036 119.511 119.600 -0.210 0.000 2.349 282 M HA 0.016 4.008 4.480 -0.813 0.000 0.266 282 M C 1.784 178.053 176.300 -0.052 0.000 1.076 282 M CA 1.056 56.250 55.300 -0.176 0.000 1.126 282 M CB 0.262 32.533 32.600 -0.549 0.000 1.392 282 M HN 0.001 nan 8.290 nan 0.000 0.440 283 R N -0.319 120.144 120.500 -0.061 0.000 2.075 283 R HA 0.023 3.875 4.340 -0.813 0.000 0.226 283 R C 2.245 178.544 176.300 -0.002 0.000 1.114 283 R CA 1.251 57.342 56.100 -0.015 0.000 0.972 283 R CB -0.365 29.931 30.300 -0.007 0.000 0.869 283 R HN 0.426 nan 8.270 nan 0.000 0.437 284 A N 0.262 123.077 122.820 -0.008 0.000 1.902 284 A HA -0.239 3.593 4.320 -0.813 0.000 0.217 284 A C 1.889 179.460 177.584 -0.022 0.000 1.181 284 A CA 1.807 53.837 52.037 -0.012 0.000 0.623 284 A CB -0.677 18.319 19.000 -0.008 0.000 0.818 284 A HN 0.447 nan 8.150 nan 0.000 0.443 285 H N -0.419 118.589 119.070 -0.104 0.000 2.363 285 H HA 0.153 4.227 4.556 -0.804 0.000 0.301 285 H C 2.098 177.346 175.328 -0.132 0.000 1.074 285 H CA 1.570 57.512 56.048 -0.176 0.000 1.354 285 H CB -0.176 29.389 29.762 -0.330 0.000 1.397 285 H HN 0.380 nan 8.280 nan 0.000 0.516 286 A N 0.831 123.666 122.820 0.026 0.000 2.024 286 A HA -0.115 3.717 4.320 -0.813 0.000 0.220 286 A C 2.366 179.966 177.584 0.027 0.000 1.164 286 A CA 1.457 53.530 52.037 0.060 0.000 0.643 286 A CB -0.780 18.270 19.000 0.083 0.000 0.806 286 A HN 0.510 nan 8.150 nan 0.000 0.451 287 L N -0.917 120.284 121.223 -0.036 0.000 2.027 287 L HA -0.197 3.655 4.340 -0.813 0.000 0.206 287 L C 2.557 179.367 176.870 -0.100 0.000 1.074 287 L CA 1.676 56.485 54.840 -0.052 0.000 0.745 287 L CB -0.823 41.205 42.059 -0.052 0.000 0.898 287 L HN 0.447 nan 8.230 nan 0.000 0.433 288 E N 0.349 120.446 120.200 -0.171 0.000 2.085 288 E HA -0.205 3.657 4.350 -0.813 0.000 0.194 288 E C 1.729 178.224 176.600 -0.176 0.000 0.994 288 E CA 1.015 57.294 56.400 -0.203 0.000 0.801 288 E CB -0.015 29.495 29.700 -0.316 0.000 0.743 288 E HN 0.271 nan 8.360 nan 0.000 0.453 289 K N -0.280 120.018 120.400 -0.170 0.000 2.525 289 K HA 0.038 3.870 4.320 -0.813 0.000 0.192 289 K C 0.784 177.382 176.600 -0.004 0.000 1.029 289 K CA 0.701 56.975 56.287 -0.021 0.000 1.029 289 K CB 0.251 32.808 32.500 0.096 0.000 0.814 289 K HN 0.299 nan 8.250 nan 0.000 0.503 290 G N 1.313 110.045 108.800 -0.113 0.000 2.291 290 G HA2 -0.247 3.226 3.960 -0.813 0.000 0.271 290 G HA3 -0.247 3.226 3.960 -0.813 0.000 0.271 290 G C -0.482 174.077 174.900 -0.568 0.000 1.099 290 G CA -0.305 44.615 45.100 -0.300 0.000 0.919 290 G HN 0.196 nan 8.290 nan 0.000 0.496 291 F N -1.194 118.717 119.950 -0.065 0.000 2.613 291 F HA 0.761 4.809 4.527 -0.800 0.000 0.310 291 F C 0.206 175.974 175.800 -0.053 0.000 1.085 291 F CA -0.460 57.505 58.000 -0.058 0.000 0.945 291 F CB 2.469 41.441 39.000 -0.046 0.000 1.298 291 F HN 0.112 nan 8.300 nan 0.000 0.455 292 T N 3.503 118.150 114.554 0.155 0.000 2.812 292 T HA 0.762 4.624 4.350 -0.813 0.000 0.282 292 T C -1.080 173.661 174.700 0.069 0.000 0.990 292 T CA -0.325 61.820 62.100 0.075 0.000 0.960 292 T CB 0.372 69.259 68.868 0.031 0.000 0.948 292 T HN 0.447 nan 8.240 nan 0.000 0.438 293 I N 5.688 126.287 120.570 0.047 0.000 2.465 293 I HA 0.491 4.174 4.170 -0.813 0.000 0.291 293 I C -0.219 175.914 176.117 0.027 0.000 1.014 293 I CA -0.936 60.381 61.300 0.029 0.000 1.093 293 I CB 1.928 39.934 38.000 0.009 0.000 1.267 293 I HN 0.741 nan 8.210 nan 0.000 0.431 294 N N 3.667 122.369 118.700 0.003 0.000 3.343 294 N HA 0.187 4.439 4.740 -0.813 0.000 0.330 294 N C 0.366 175.730 175.510 -0.244 0.000 1.560 294 N CA -0.838 52.173 53.050 -0.065 0.000 0.752 294 N CB 0.400 38.876 38.487 -0.019 0.000 1.863 294 N HN 0.548 nan 8.380 nan 0.000 0.636 295 E N -1.085 118.697 120.200 -0.697 0.000 2.153 295 E HA -0.172 3.690 4.350 -0.813 0.000 0.194 295 E C 0.390 176.585 176.600 -0.675 0.000 0.988 295 E CA 1.271 56.987 56.400 -1.141 0.000 0.811 295 E CB -0.099 28.538 29.700 -1.771 0.000 0.746 295 E HN 0.629 nan 8.360 nan 0.000 0.466 296 Y N 0.316 120.507 120.300 -0.183 0.000 2.353 296 Y HA 0.116 4.182 4.550 -0.807 0.000 0.294 296 Y C 1.411 177.291 175.900 -0.033 0.000 1.135 296 Y CA 0.831 58.886 58.100 -0.075 0.000 1.176 296 Y CB 0.249 38.675 38.460 -0.056 0.000 1.124 296 Y HN 0.014 nan 8.280 nan 0.000 0.537 297 T N -2.192 112.440 114.554 0.131 0.000 2.754 297 T HA 0.517 4.380 4.350 -0.813 0.000 0.296 297 T C -1.338 173.388 174.700 0.042 0.000 1.205 297 T CA -0.811 61.337 62.100 0.079 0.000 1.009 297 T CB 1.764 70.674 68.868 0.070 0.000 1.368 297 T HN 0.070 nan 8.240 nan 0.000 0.509 298 I N 0.578 121.159 120.570 0.017 0.000 2.418 298 I HA 0.661 4.343 4.170 -0.813 0.000 0.287 298 I C -1.075 175.035 176.117 -0.013 0.000 1.008 298 I CA -0.970 60.324 61.300 -0.011 0.000 1.104 298 I CB 1.152 39.102 38.000 -0.084 0.000 1.264 298 I HN 0.651 nan 8.210 nan 0.000 0.438 299 R N 7.911 128.439 120.500 0.045 0.000 2.670 299 R HA 0.563 4.415 4.340 -0.813 0.000 0.289 299 R C -2.700 173.639 176.300 0.064 0.000 0.965 299 R CA -1.695 54.426 56.100 0.035 0.000 0.899 299 R CB 1.848 32.153 30.300 0.009 0.000 1.173 299 R HN 0.396 nan 8.270 nan 0.000 0.456 300 P HA 0.161 nan 4.420 nan 0.000 0.287 300 P C -0.817 176.383 177.300 -0.167 0.000 1.281 300 P CA -0.244 62.762 63.100 -0.157 0.000 0.781 300 P CB 0.936 32.578 31.700 -0.095 0.000 0.903 301 L N 2.515 123.590 121.223 -0.247 0.000 2.375 301 L HA 0.528 4.381 4.340 -0.813 0.000 0.271 301 L C 1.602 178.377 176.870 -0.158 0.000 1.107 301 L CA -0.335 54.404 54.840 -0.169 0.000 0.806 301 L CB 0.792 42.751 42.059 -0.166 0.000 1.146 301 L HN 0.471 nan 8.230 nan 0.000 0.447 302 G N 0.836 109.572 108.800 -0.106 0.000 4.637 302 G HA2 0.365 3.837 3.960 -0.813 0.000 0.308 302 G HA3 0.365 3.837 3.960 -0.813 0.000 0.308 302 G C 0.705 175.559 174.900 -0.075 0.000 1.377 302 G CA 0.174 45.221 45.100 -0.087 0.000 1.176 302 G HN 0.575 nan 8.290 nan 0.000 0.601 303 V N 0.185 120.047 119.914 -0.087 0.000 0.456 303 V HA -0.416 3.216 4.120 -0.813 0.000 0.092 303 V C 2.936 178.995 176.094 -0.059 0.000 2.503 303 V CA 4.304 66.560 62.300 -0.072 0.000 3.694 303 V CB -1.442 30.345 31.823 -0.060 0.000 0.970 303 V HN 0.805 nan 8.190 nan 0.000 1.019 304 T N -2.740 111.784 114.554 -0.051 0.000 2.904 304 T HA 0.358 4.220 4.350 -0.813 0.000 0.267 304 T C 1.661 176.335 174.700 -0.044 0.000 1.059 304 T CA 1.858 63.932 62.100 -0.042 0.000 1.137 304 T CB 0.554 69.400 68.868 -0.035 0.000 0.879 304 T HN 2.450 nan 8.240 nan 0.000 0.467 305 G N 0.186 108.955 108.800 -0.051 0.000 2.200 305 G HA2 -0.072 3.400 3.960 -0.813 0.000 0.145 305 G HA3 -0.072 3.400 3.960 -0.813 0.000 0.145 305 G C -0.060 174.811 174.900 -0.048 0.000 1.021 305 G CA -0.281 44.788 45.100 -0.051 0.000 0.720 305 G HN 0.561 nan 8.290 nan 0.000 0.494 306 V N 2.246 122.131 119.914 -0.048 0.000 2.341 306 V HA 0.524 4.156 4.120 -0.813 0.000 0.248 306 V C 1.192 177.257 176.094 -0.048 0.000 1.107 306 V CA 0.313 62.588 62.300 -0.042 0.000 1.069 306 V CB 0.301 32.102 31.823 -0.036 0.000 1.177 306 V HN 0.944 nan 8.190 nan 0.000 0.492 307 A N 4.987 127.781 122.820 -0.043 0.000 2.438 307 A HA 0.591 4.423 4.320 -0.813 0.000 0.280 307 A C 1.068 178.633 177.584 -0.032 0.000 1.160 307 A CA 0.376 52.388 52.037 -0.042 0.000 0.821 307 A CB -0.007 18.975 19.000 -0.030 0.000 1.101 307 A HN 0.840 nan 8.150 nan 0.000 0.515 308 G N 1.422 110.201 108.800 -0.034 0.000 2.516 308 G HA2 0.399 3.871 3.960 -0.813 0.000 0.276 308 G HA3 0.399 3.871 3.960 -0.813 0.000 0.276 308 G C -0.063 174.829 174.900 -0.014 0.000 1.390 308 G CA -0.581 44.506 45.100 -0.022 0.000 1.050 308 G HN 0.709 nan 8.290 nan 0.000 0.519 309 E N 0.673 120.869 120.200 -0.006 0.000 2.442 309 E HA 0.107 3.969 4.350 -0.813 0.000 0.262 309 E C -2.035 174.565 176.600 -0.001 0.000 1.004 309 E CA -1.127 55.273 56.400 -0.001 0.000 0.928 309 E CB 0.138 29.842 29.700 0.007 0.000 0.937 309 E HN 0.070 nan 8.360 nan 0.000 0.446 310 P HA -0.013 nan 4.420 nan 0.000 0.264 310 P C -0.199 177.100 177.300 -0.001 0.000 1.193 310 P CA 0.251 63.352 63.100 0.001 0.000 0.763 310 P CB 0.352 32.062 31.700 0.015 0.000 0.810 311 L N 6.374 127.565 121.223 -0.053 0.000 2.426 311 L HA 0.187 4.040 4.340 -0.813 0.000 0.271 311 L C -1.774 175.134 176.870 0.064 0.000 1.169 311 L CA -1.754 53.042 54.840 -0.073 0.000 0.836 311 L CB -0.165 41.603 42.059 -0.485 0.000 1.112 311 L HN 0.234 nan 8.230 nan 0.000 0.465 312 P HA 0.078 nan 4.420 nan 0.000 0.267 312 P C -1.088 176.388 177.300 0.293 0.000 1.209 312 P CA 0.018 63.240 63.100 0.203 0.000 0.763 312 P CB 0.733 32.538 31.700 0.175 0.000 0.816 313 V N 3.549 123.606 119.914 0.239 0.000 2.588 313 V HA 0.273 3.905 4.120 -0.813 0.000 0.304 313 V C 0.078 176.323 176.094 0.252 0.000 1.042 313 V CA -0.089 62.368 62.300 0.262 0.000 0.877 313 V CB 2.096 34.088 31.823 0.282 0.000 0.996 313 V HN 0.416 nan 8.190 nan 0.000 0.425 314 D N 1.541 122.038 120.400 0.161 0.000 2.520 314 D HA 0.283 4.435 4.640 -0.813 0.000 0.223 314 D C 0.250 176.400 176.300 -0.249 0.000 1.186 314 D CA 0.533 54.610 54.000 0.128 0.000 0.821 314 D CB 0.970 41.806 40.800 0.060 0.000 1.072 314 D HN 0.713 nan 8.370 nan 0.000 0.518 315 S N -1.651 113.792 115.700 -0.428 0.000 2.627 315 S HA 0.208 4.190 4.470 -0.813 0.000 0.268 315 S C 0.223 174.646 174.600 -0.295 0.000 1.130 315 S CA -0.802 56.876 58.200 -0.870 0.000 0.819 315 S CB 1.196 64.094 63.200 -0.504 0.000 1.100 315 S HN -0.135 nan 8.310 nan 0.000 0.465 316 E N 0.610 120.725 120.200 -0.142 0.000 2.150 316 E HA -0.116 3.746 4.350 -0.813 0.000 0.193 316 E C 1.664 178.529 176.600 0.442 0.000 0.985 316 E CA 0.899 57.472 56.400 0.288 0.000 0.814 316 E CB -0.110 29.914 29.700 0.540 0.000 0.752 316 E HN 0.607 nan 8.360 nan 0.000 0.466 317 K N 0.983 121.465 120.400 0.137 0.000 2.057 317 K HA -0.189 3.643 4.320 -0.813 0.000 0.207 317 K C 1.441 178.141 176.600 0.167 0.000 1.049 317 K CA 1.618 57.998 56.287 0.153 0.000 0.931 317 K CB 0.102 32.493 32.500 -0.182 0.000 0.714 317 K HN -0.042 nan 8.250 nan 0.000 0.440 318 D N 0.885 121.305 120.400 0.035 0.000 2.158 318 D HA -0.195 3.957 4.640 -0.813 0.000 0.197 318 D C 1.794 178.121 176.300 0.044 0.000 0.995 318 D CA 1.282 55.251 54.000 -0.052 0.000 0.846 318 D CB -0.151 40.619 40.800 -0.050 0.000 0.941 318 D HN 0.320 nan 8.370 nan 0.000 0.456 319 I N -0.384 120.310 120.570 0.206 0.000 2.163 319 I HA -0.246 3.436 4.170 -0.813 0.000 0.240 319 I C 2.068 178.265 176.117 0.133 0.000 1.081 319 I CA 0.801 62.222 61.300 0.201 0.000 1.353 319 I CB -0.351 37.698 38.000 0.083 0.000 1.054 319 I HN -0.094 nan 8.210 nan 0.000 0.407 320 F N 1.414 121.454 119.950 0.149 0.000 2.126 320 F HA -0.261 3.739 4.527 -0.878 0.000 0.299 320 F C 2.313 178.214 175.800 0.169 0.000 1.096 320 F CA 1.592 59.694 58.000 0.169 0.000 1.255 320 F CB -0.557 38.511 39.000 0.113 0.000 0.997 320 F HN 0.128 nan 8.300 nan 0.000 0.479 321 D N -0.869 119.687 120.400 0.259 0.000 2.097 321 D HA -0.208 3.945 4.640 -0.813 0.000 0.195 321 D C 2.138 178.478 176.300 0.066 0.000 0.989 321 D CA 1.381 55.451 54.000 0.116 0.000 0.827 321 D CB -0.863 39.924 40.800 -0.022 0.000 0.966 321 D HN 0.201 nan 8.370 nan 0.000 0.456 322 Y N 1.308 121.582 120.300 -0.044 0.000 2.102 322 Y HA -0.172 3.886 4.550 -0.820 0.000 0.280 322 Y C 2.161 177.818 175.900 -0.404 0.000 1.178 322 Y CA 0.905 58.860 58.100 -0.242 0.000 1.146 322 Y CB -0.704 37.509 38.460 -0.412 0.000 0.968 322 Y HN 0.107 nan 8.280 nan 0.000 0.504 323 I N -1.003 119.490 120.570 -0.128 0.000 3.752 323 I HA 0.130 3.813 4.170 -0.813 0.000 0.313 323 I C -0.438 175.779 176.117 0.168 0.000 1.304 323 I CA -0.015 61.250 61.300 -0.058 0.000 1.171 323 I CB -1.089 36.928 38.000 0.029 0.000 1.038 323 I HN 0.151 nan 8.210 nan 0.000 0.427 324 Q N 0.380 120.289 119.800 0.181 0.000 2.448 324 Q HA -0.190 3.662 4.340 -0.813 0.000 0.357 324 Q C -1.124 175.065 176.000 0.314 0.000 1.443 324 Q CA 0.731 56.654 55.803 0.201 0.000 0.996 324 Q CB -1.297 27.528 28.738 0.146 0.000 1.180 324 Q HN 0.755 nan 8.270 nan 0.000 0.338 325 W N 0.906 122.289 121.300 0.137 0.000 3.059 325 W HA 0.487 4.706 4.660 -0.736 0.000 0.329 325 W C -1.127 175.490 176.519 0.165 0.000 1.246 325 W CA -1.166 56.270 57.345 0.152 0.000 1.190 325 W CB 1.207 30.773 29.460 0.177 0.000 1.423 325 W HN 0.156 nan 8.180 nan 0.000 0.571 326 K N 2.450 122.971 120.400 0.201 0.000 2.143 326 K HA 0.240 4.072 4.320 -0.813 0.000 0.272 326 K C -0.708 175.657 176.600 -0.391 0.000 1.001 326 K CA -0.577 55.680 56.287 -0.049 0.000 0.915 326 K CB 0.952 33.418 32.500 -0.057 0.000 1.047 326 K HN 0.466 nan 8.250 nan 0.000 0.458 327 Y N 3.488 123.448 120.300 -0.567 0.000 2.729 327 Y HA -0.041 4.480 4.550 -0.049 0.000 0.331 327 Y C 0.011 175.312 175.900 -0.999 0.000 1.208 327 Y CA 0.143 57.549 58.100 -1.157 0.000 1.521 327 Y CB 0.371 38.437 38.460 -0.656 0.000 1.233 327 Y HN 0.521 nan 8.280 nan 0.000 0.539 328 R N 5.301 124.690 120.500 -1.851 0.000 2.265 328 R HA 0.162 4.015 4.340 -0.813 0.000 0.314 328 R C -0.717 174.925 176.300 -1.097 0.000 1.053 328 R CA -0.357 55.117 56.100 -1.043 0.000 0.931 328 R CB 0.395 30.328 30.300 -0.612 0.000 1.024 328 R HN 0.603 nan 8.270 nan 0.000 0.457 329 E N 5.869 125.705 120.200 -0.607 0.000 2.376 329 E HA 0.016 3.878 4.350 -0.813 0.000 0.266 329 E C -1.765 174.600 176.600 -0.391 0.000 1.009 329 E CA -1.754 54.416 56.400 -0.384 0.000 0.902 329 E CB 0.856 30.439 29.700 -0.195 0.000 0.972 329 E HN 0.532 nan 8.360 nan 0.000 0.439 330 P HA -0.257 nan 4.420 nan 0.000 0.218 330 P C 1.084 178.218 177.300 -0.277 0.000 1.152 330 P CA 2.062 64.987 63.100 -0.291 0.000 0.857 330 P CB 0.149 31.749 31.700 -0.165 0.000 0.787 331 K N -1.401 118.867 120.400 -0.219 0.000 2.362 331 K HA -0.089 3.744 4.320 -0.813 0.000 0.200 331 K C 0.837 177.325 176.600 -0.186 0.000 1.046 331 K CA 1.392 57.569 56.287 -0.184 0.000 0.952 331 K CB -0.450 31.962 32.500 -0.146 0.000 0.753 331 K HN 0.159 nan 8.250 nan 0.000 0.466 332 D N 1.165 121.425 120.400 -0.233 0.000 2.379 332 D HA 0.026 4.178 4.640 -0.813 0.000 0.208 332 D C 0.577 176.720 176.300 -0.262 0.000 1.065 332 D CA 0.098 53.973 54.000 -0.207 0.000 0.848 332 D CB 0.260 40.944 40.800 -0.192 0.000 0.949 332 D HN 0.205 nan 8.370 nan 0.000 0.509 333 R N 1.034 121.268 120.500 -0.442 0.000 3.441 333 R HA 0.077 3.929 4.340 -0.813 0.000 0.225 333 R C 1.580 177.672 176.300 -0.347 0.000 1.756 333 R CA -0.066 55.581 56.100 -0.755 0.000 1.504 333 R CB -0.155 29.357 30.300 -1.313 0.000 1.183 333 R HN -0.090 nan 8.270 nan 0.000 0.567 334 S N 0.288 115.902 115.700 -0.143 0.000 2.387 334 S HA -0.044 3.938 4.470 -0.813 0.000 0.226 334 S C 0.443 175.074 174.600 0.052 0.000 1.026 334 S CA 0.978 59.152 58.200 -0.044 0.000 0.972 334 S CB 0.384 63.561 63.200 -0.038 0.000 0.814 334 S HN 0.407 nan 8.310 nan 0.000 0.477 335 E N 0.000 120.268 120.200 0.113 0.000 2.725 335 E HA 0.000 3.862 4.350 -0.813 0.000 0.291 335 E CA 0.000 56.497 56.400 0.162 0.000 0.976 335 E CB 0.000 29.755 29.700 0.092 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440