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 1utb_1_A DATA FIRST_RESID 89 DATA SEQUENCE SFDPFASTRT FNLAMTDIGE MYFMPPLMEA LAQRAPHIQI STLRPNAGNL DATA SEQUENCE KEDMESGAVD LALGLLPELQ TGFFQRRLFR HRYVCMFRKD HPSAKSPMSL DATA SEQUENCE KQFSELEHVG VVALNTGHGE VDGLLERAGI KRRMRLVVPH FIAIGPILHS DATA SEQUENCE TDLIATVPQR FAVRCEVPFG LTTSPHPAKL PDIAINLFWH AKYNRDPGNM DATA SEQUENCE WLRQLFVELF SEAH 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 89 S HA 0.000 nan 4.470 nan 0.000 0.327 89 S C 0.000 174.707 174.600 0.178 0.000 1.055 89 S CA 0.000 58.259 58.200 0.099 0.000 1.107 89 S CB 0.000 63.228 63.200 0.047 0.000 0.593 90 F N 2.104 122.039 119.950 -0.024 0.000 2.651 90 F HA 0.562 5.089 4.527 0.000 0.000 0.329 90 F C -1.891 173.833 175.800 -0.125 0.000 1.186 90 F CA -0.425 57.539 58.000 -0.059 0.000 1.046 90 F CB 1.681 40.663 39.000 -0.031 0.000 1.296 90 F HN 0.555 nan 8.300 nan 0.000 0.497 91 D N 8.521 128.445 120.400 -0.793 0.000 2.460 91 D HA 0.449 5.089 4.640 0.000 0.000 0.232 91 D C -2.004 173.737 176.300 -0.932 0.000 1.079 91 D CA -2.490 51.125 54.000 -0.642 0.000 0.864 91 D CB 1.980 42.573 40.800 -0.346 0.000 1.048 91 D HN 0.191 nan 8.370 nan 0.000 0.523 92 P HA -0.178 nan 4.420 nan 0.000 0.216 92 P C 1.665 178.696 177.300 -0.447 0.000 1.157 92 P CA 1.629 64.219 63.100 -0.850 0.000 0.880 92 P CB -0.071 31.264 31.700 -0.609 0.000 0.791 93 F N -1.167 118.612 119.950 -0.284 0.000 2.502 93 F HA 0.358 4.885 4.527 0.000 0.000 0.298 93 F C 2.272 178.010 175.800 -0.103 0.000 1.111 93 F CA 1.110 59.010 58.000 -0.167 0.000 1.445 93 F CB -1.268 37.669 39.000 -0.104 0.000 1.081 93 F HN 0.120 nan 8.300 nan 0.000 0.558 94 A N -1.222 121.517 122.820 -0.134 0.000 2.192 94 A HA 0.361 4.681 4.320 0.000 0.000 0.208 94 A C 1.501 179.049 177.584 -0.060 0.000 1.220 94 A CA 0.771 52.789 52.037 -0.032 0.000 0.900 94 A CB -0.861 18.085 19.000 -0.089 0.000 0.937 94 A HN 0.469 nan 8.150 nan 0.000 0.487 95 S N -0.277 115.286 115.700 -0.229 0.000 2.563 95 S HA 0.198 4.668 4.470 0.000 0.000 0.284 95 S C 0.768 175.357 174.600 -0.017 0.000 1.331 95 S CA 0.959 59.036 58.200 -0.207 0.000 1.047 95 S CB 0.512 63.470 63.200 -0.402 0.000 0.859 95 S HN 0.304 nan 8.310 nan 0.000 0.514 96 T N 4.078 118.634 114.554 0.003 0.000 3.200 96 T HA 0.241 4.592 4.350 0.000 0.000 0.284 96 T C 0.505 175.224 174.700 0.031 0.000 1.009 96 T CA -0.400 61.724 62.100 0.039 0.000 0.907 96 T CB -0.082 68.786 68.868 -0.000 0.000 1.120 96 T HN 0.501 nan 8.240 nan 0.000 0.534 97 R N 1.132 121.649 120.500 0.027 0.000 2.615 97 R HA 0.314 4.654 4.340 0.000 0.000 0.270 97 R C -0.643 175.605 176.300 -0.087 0.000 1.081 97 R CA 0.269 56.324 56.100 -0.074 0.000 1.154 97 R CB 0.630 30.835 30.300 -0.158 0.000 1.063 97 R HN 0.092 nan 8.270 nan 0.000 0.519 98 T N 3.844 118.291 114.554 -0.178 0.000 2.758 98 T HA 0.390 4.740 4.350 0.000 0.000 0.285 98 T C -0.853 173.717 174.700 -0.217 0.000 0.981 98 T CA -0.237 61.813 62.100 -0.082 0.000 0.965 98 T CB 0.186 69.038 68.868 -0.026 0.000 0.927 98 T HN 0.262 nan 8.240 nan 0.000 0.448 99 F N 2.794 122.806 119.950 0.103 0.000 2.422 99 F HA 0.432 4.959 4.527 0.000 0.000 0.333 99 F C 1.119 176.964 175.800 0.076 0.000 1.095 99 F CA -0.863 57.191 58.000 0.089 0.000 1.038 99 F CB 1.131 40.212 39.000 0.135 0.000 1.156 99 F HN 0.341 nan 8.300 nan 0.000 0.483 100 N N 3.552 122.383 118.700 0.218 0.000 2.524 100 N HA 0.335 5.075 4.740 0.000 0.000 0.261 100 N C -1.819 173.760 175.510 0.116 0.000 0.998 100 N CA -0.443 52.687 53.050 0.132 0.000 0.915 100 N CB 1.497 40.024 38.487 0.068 0.000 1.187 100 N HN 0.247 nan 8.380 nan 0.000 0.507 101 L N 2.096 123.389 121.223 0.116 0.000 2.305 101 L HA 0.504 4.845 4.340 0.000 0.000 0.284 101 L C 0.515 177.426 176.870 0.068 0.000 1.013 101 L CA -1.276 53.610 54.840 0.077 0.000 0.819 101 L CB 0.869 42.992 42.059 0.107 0.000 1.227 101 L HN 0.409 nan 8.230 nan 0.000 0.417 102 A N 6.715 129.559 122.820 0.039 0.000 2.320 102 A HA 0.834 5.154 4.320 0.000 0.000 0.287 102 A C 0.028 177.643 177.584 0.052 0.000 1.181 102 A CA -0.251 51.810 52.037 0.039 0.000 0.831 102 A CB 0.262 19.269 19.000 0.012 0.000 1.102 102 A HN 0.815 nan 8.150 nan 0.000 0.513 103 M N 1.170 120.824 119.600 0.091 0.000 2.682 103 M HA 0.550 5.030 4.480 0.000 0.000 0.272 103 M C -0.224 176.162 176.300 0.143 0.000 1.232 103 M CA -0.614 54.770 55.300 0.140 0.000 0.849 103 M CB 1.330 34.072 32.600 0.236 0.000 1.695 103 M HN 0.586 nan 8.290 nan 0.000 0.481 104 T N -2.212 112.443 114.554 0.169 0.000 2.754 104 T HA 0.205 4.555 4.350 0.000 0.000 0.286 104 T C 0.761 175.569 174.700 0.180 0.000 0.997 104 T CA 0.377 62.580 62.100 0.172 0.000 0.982 104 T CB 0.374 69.363 68.868 0.202 0.000 1.027 104 T HN 0.796 nan 8.240 nan 0.000 0.529 105 D N 0.477 120.986 120.400 0.182 0.000 2.144 105 D HA -0.162 4.478 4.640 0.000 0.000 0.199 105 D C 1.947 178.340 176.300 0.155 0.000 0.984 105 D CA 0.933 55.036 54.000 0.172 0.000 0.834 105 D CB -0.422 40.496 40.800 0.196 0.000 0.955 105 D HN 0.460 nan 8.370 nan 0.000 0.465 106 I N 1.321 121.948 120.570 0.095 0.000 2.252 106 I HA -0.075 4.095 4.170 0.000 0.000 0.245 106 I C 2.688 178.865 176.117 0.100 0.000 1.102 106 I CA 1.370 62.688 61.300 0.030 0.000 1.385 106 I CB -1.635 36.285 38.000 -0.134 0.000 1.064 106 I HN 0.191 nan 8.210 nan 0.000 0.414 107 G N 0.570 109.465 108.800 0.159 0.000 2.476 107 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 107 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 107 G C 1.656 176.704 174.900 0.247 0.000 1.164 107 G CA 0.999 46.230 45.100 0.219 0.000 0.768 107 G HN 0.454 nan 8.290 nan 0.000 0.560 108 E N -0.572 119.765 120.200 0.229 0.000 2.051 108 E HA -0.063 4.287 4.350 0.000 0.000 0.192 108 E C 2.416 179.104 176.600 0.148 0.000 0.991 108 E CA 0.814 57.337 56.400 0.204 0.000 0.799 108 E CB -0.199 29.602 29.700 0.168 0.000 0.748 108 E HN 0.453 nan 8.360 nan 0.000 0.449 109 M N -0.509 119.173 119.600 0.138 0.000 2.159 109 M HA -0.189 4.291 4.480 0.000 0.000 0.263 109 M C 1.934 178.277 176.300 0.071 0.000 1.063 109 M CA 1.407 56.778 55.300 0.119 0.000 1.110 109 M CB -0.054 32.652 32.600 0.176 0.000 1.374 109 M HN 0.232 nan 8.290 nan 0.000 0.411 110 Y N -0.017 120.207 120.300 -0.126 0.000 2.177 110 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 110 Y C 1.551 177.264 175.900 -0.312 0.000 1.117 110 Y CA 1.596 59.526 58.100 -0.283 0.000 1.114 110 Y CB -0.697 37.463 38.460 -0.500 0.000 1.017 110 Y HN 0.156 nan 8.280 nan 0.000 0.505 111 F N -0.821 118.957 119.950 -0.287 0.000 2.146 111 F HA -0.255 4.272 4.527 0.000 0.000 0.298 111 F C 2.296 177.992 175.800 -0.174 0.000 1.096 111 F CA 0.785 58.465 58.000 -0.533 0.000 1.275 111 F CB -0.400 38.412 39.000 -0.313 0.000 1.008 111 F HN 0.067 nan 8.300 nan 0.000 0.480 112 M N -0.046 119.627 119.600 0.122 0.000 2.132 112 M HA -0.057 4.423 4.480 0.000 0.000 0.263 112 M C -0.567 175.768 176.300 0.059 0.000 1.065 112 M CA 1.516 56.883 55.300 0.112 0.000 1.122 112 M CB -2.538 30.136 32.600 0.122 0.000 1.365 112 M HN -0.045 nan 8.290 nan 0.000 0.411 113 P HA -0.099 nan 4.420 nan 0.000 0.213 113 P C -1.260 176.037 177.300 -0.006 0.000 1.170 113 P CA 1.718 64.820 63.100 0.002 0.000 0.898 113 P CB -1.610 30.078 31.700 -0.019 0.000 0.787 114 P HA -0.101 nan 4.420 nan 0.000 0.219 114 P C 1.736 179.005 177.300 -0.051 0.000 1.150 114 P CA 0.903 63.985 63.100 -0.029 0.000 0.814 114 P CB -0.361 31.326 31.700 -0.022 0.000 0.787 115 L N -0.828 120.410 121.223 0.026 0.000 2.017 115 L HA -0.099 4.241 4.340 0.000 0.000 0.208 115 L C 2.288 179.128 176.870 -0.051 0.000 1.073 115 L CA 2.103 56.901 54.840 -0.070 0.000 0.745 115 L CB -1.288 40.739 42.059 -0.053 0.000 0.894 115 L HN -0.183 nan 8.230 nan 0.000 0.432 116 M N -0.694 118.907 119.600 0.001 0.000 2.229 116 M HA -0.174 4.306 4.480 0.000 0.000 0.264 116 M C 2.209 178.509 176.300 -0.000 0.000 1.063 116 M CA 1.402 56.713 55.300 0.019 0.000 1.114 116 M CB -1.284 31.337 32.600 0.036 0.000 1.387 116 M HN 0.462 nan 8.290 nan 0.000 0.420 117 E N 0.164 120.351 120.200 -0.021 0.000 2.077 117 E HA -0.134 4.216 4.350 0.000 0.000 0.193 117 E C 1.987 178.562 176.600 -0.042 0.000 0.989 117 E CA 1.295 57.676 56.400 -0.031 0.000 0.800 117 E CB 0.139 29.812 29.700 -0.044 0.000 0.746 117 E HN 0.428 nan 8.360 nan 0.000 0.452 118 A N 0.952 123.730 122.820 -0.069 0.000 1.898 118 A HA -0.126 4.194 4.320 0.000 0.000 0.216 118 A C 2.174 179.742 177.584 -0.026 0.000 1.181 118 A CA 1.043 53.031 52.037 -0.082 0.000 0.620 118 A CB -0.628 18.274 19.000 -0.163 0.000 0.819 118 A HN 0.296 nan 8.150 nan 0.000 0.442 119 L N -0.652 120.572 121.223 0.001 0.000 2.201 119 L HA -0.157 4.183 4.340 0.000 0.000 0.212 119 L C 3.000 179.896 176.870 0.042 0.000 1.105 119 L CA 0.702 55.585 54.840 0.073 0.000 0.775 119 L CB -0.586 41.536 42.059 0.105 0.000 0.913 119 L HN 0.438 nan 8.230 nan 0.000 0.440 120 A N -0.192 122.636 122.820 0.013 0.000 1.948 120 A HA -0.231 4.089 4.320 0.000 0.000 0.220 120 A C 2.251 179.823 177.584 -0.020 0.000 1.177 120 A CA 1.657 53.693 52.037 -0.003 0.000 0.636 120 A CB -0.234 18.762 19.000 -0.006 0.000 0.815 120 A HN 0.480 nan 8.150 nan 0.000 0.449 121 Q N -1.693 118.101 119.800 -0.010 0.000 2.396 121 Q HA 0.115 4.455 4.340 0.000 0.000 0.220 121 Q C 1.836 177.837 176.000 0.001 0.000 0.900 121 Q CA 0.618 56.412 55.803 -0.014 0.000 0.925 121 Q CB 0.166 28.897 28.738 -0.012 0.000 1.065 121 Q HN 0.712 nan 8.270 nan 0.000 0.535 122 R N 0.195 120.722 120.500 0.045 0.000 2.254 122 R HA 0.292 4.632 4.340 0.000 0.000 0.193 122 R C 0.429 176.798 176.300 0.115 0.000 0.929 122 R CA 0.741 56.911 56.100 0.117 0.000 1.038 122 R CB 0.875 31.306 30.300 0.218 0.000 1.009 122 R HN -0.003 nan 8.270 nan 0.000 0.512 123 A N 0.561 123.424 122.820 0.071 0.000 3.277 123 A HA 0.324 4.644 4.320 0.000 0.000 0.281 123 A C -2.385 175.160 177.584 -0.066 0.000 1.179 123 A CA -0.912 51.123 52.037 -0.004 0.000 0.879 123 A CB 0.667 19.741 19.000 0.124 0.000 1.374 123 A HN -0.078 nan 8.150 nan 0.000 0.590 124 P HA -0.072 nan 4.420 nan 0.000 0.225 124 P C 0.602 177.739 177.300 -0.271 0.000 1.148 124 P CA 1.481 64.390 63.100 -0.318 0.000 0.779 124 P CB -0.086 31.299 31.700 -0.524 0.000 0.780 125 H N -2.151 116.936 119.070 0.028 0.000 2.755 125 H HA 0.221 4.777 4.556 0.000 0.000 0.273 125 H C 1.181 176.540 175.328 0.052 0.000 1.055 125 H CA -0.706 55.357 56.048 0.025 0.000 1.191 125 H CB 0.043 29.800 29.762 -0.008 0.000 1.536 125 H HN 0.171 nan 8.280 nan 0.000 0.529 126 I N -0.703 119.965 120.570 0.164 0.000 3.079 126 I HA 0.230 4.400 4.170 0.000 0.000 0.295 126 I C -0.431 175.804 176.117 0.197 0.000 1.094 126 I CA -0.581 60.847 61.300 0.212 0.000 1.295 126 I CB 0.934 39.148 38.000 0.357 0.000 1.443 126 I HN -0.006 nan 8.210 nan 0.000 0.607 127 Q N 2.859 122.785 119.800 0.210 0.000 2.323 127 Q HA 0.579 4.920 4.340 0.000 0.000 0.271 127 Q C -1.311 174.823 176.000 0.224 0.000 1.048 127 Q CA -0.823 55.083 55.803 0.172 0.000 0.792 127 Q CB 2.839 31.645 28.738 0.113 0.000 1.280 127 Q HN 0.496 nan 8.270 nan 0.000 0.441 128 I N 1.663 122.354 120.570 0.201 0.000 2.562 128 I HA 0.514 4.684 4.170 0.000 0.000 0.301 128 I C 0.029 176.243 176.117 0.161 0.000 1.003 128 I CA -0.474 60.958 61.300 0.220 0.000 1.127 128 I CB 1.758 39.883 38.000 0.208 0.000 1.304 128 I HN 0.690 nan 8.210 nan 0.000 0.446 129 S N 2.463 118.258 115.700 0.158 0.000 2.536 129 S HA 0.761 5.231 4.470 0.000 0.000 0.271 129 S C -0.567 174.105 174.600 0.120 0.000 1.134 129 S CA -0.598 57.674 58.200 0.120 0.000 0.897 129 S CB 2.074 65.330 63.200 0.094 0.000 1.094 129 S HN 0.738 nan 8.310 nan 0.000 0.473 130 T N 0.896 115.515 114.554 0.107 0.000 2.942 130 T HA 0.877 5.227 4.350 0.000 0.000 0.289 130 T C -0.559 174.190 174.700 0.082 0.000 1.044 130 T CA -0.815 61.348 62.100 0.106 0.000 1.023 130 T CB 1.267 70.210 68.868 0.124 0.000 1.123 130 T HN 1.545 nan 8.240 nan 0.000 0.512 131 L N -1.889 119.380 121.223 0.076 0.000 2.671 131 L HA 0.690 5.030 4.340 0.000 0.000 0.259 131 L C -1.048 175.856 176.870 0.057 0.000 1.021 131 L CA -1.239 53.636 54.840 0.058 0.000 0.871 131 L CB 1.018 43.105 42.059 0.046 0.000 1.472 131 L HN 0.673 nan 8.230 nan 0.000 0.410 132 R N 1.036 121.563 120.500 0.046 0.000 2.459 132 R HA 0.396 4.736 4.340 0.000 0.000 0.281 132 R C -1.752 174.563 176.300 0.026 0.000 1.050 132 R CA -1.761 54.366 56.100 0.045 0.000 1.055 132 R CB 0.896 31.222 30.300 0.042 0.000 1.045 132 R HN 0.455 nan 8.270 nan 0.000 0.495 133 P HA -0.193 nan 4.420 nan 0.000 0.216 133 P C 0.672 177.958 177.300 -0.022 0.000 1.150 133 P CA 1.606 64.692 63.100 -0.023 0.000 0.843 133 P CB 0.150 31.822 31.700 -0.045 0.000 0.787 134 N N -0.313 118.385 118.700 -0.002 0.000 2.270 134 N HA -0.027 4.713 4.740 0.000 0.000 0.181 134 N C 0.645 176.159 175.510 0.006 0.000 1.016 134 N CA 0.447 53.498 53.050 0.001 0.000 0.870 134 N CB -0.984 37.514 38.487 0.018 0.000 0.979 134 N HN -0.040 nan 8.380 nan 0.000 0.431 135 A N 0.398 123.226 122.820 0.013 0.000 2.548 135 A HA 0.489 4.809 4.320 0.000 0.000 0.247 135 A C 1.298 178.889 177.584 0.012 0.000 1.067 135 A CA 0.221 52.267 52.037 0.015 0.000 0.757 135 A CB -1.185 17.828 19.000 0.020 0.000 0.996 135 A HN 0.855 nan 8.150 nan 0.000 0.504 136 G N 2.318 111.126 108.800 0.012 0.000 2.645 136 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 136 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 136 G C -0.265 174.640 174.900 0.008 0.000 1.322 136 G CA 0.076 45.183 45.100 0.013 0.000 0.898 136 G HN 1.118 nan 8.290 nan 0.000 0.573 137 N N 0.071 118.778 118.700 0.013 0.000 2.444 137 N HA 0.515 5.255 4.740 0.000 0.000 0.262 137 N C 1.125 176.646 175.510 0.019 0.000 0.974 137 N CA -0.533 52.524 53.050 0.011 0.000 0.933 137 N CB 1.467 39.965 38.487 0.018 0.000 1.137 137 N HN 0.575 nan 8.380 nan 0.000 0.498 138 L N 4.050 125.272 121.223 -0.002 0.000 2.044 138 L HA 0.051 4.391 4.340 0.000 0.000 0.205 138 L C 1.724 178.628 176.870 0.058 0.000 1.075 138 L CA 1.835 56.673 54.840 -0.003 0.000 0.747 138 L CB -0.202 41.812 42.059 -0.075 0.000 0.903 138 L HN 0.488 nan 8.230 nan 0.000 0.435 139 K N -0.299 120.135 120.400 0.057 0.000 2.020 139 K HA -0.248 4.072 4.320 0.000 0.000 0.212 139 K C 1.969 178.737 176.600 0.281 0.000 1.050 139 K CA 2.316 58.751 56.287 0.247 0.000 0.929 139 K CB -0.286 32.323 32.500 0.182 0.000 0.714 139 K HN 0.473 nan 8.250 nan 0.000 0.443 140 E N 0.518 120.807 120.200 0.149 0.000 2.106 140 E HA -0.156 4.194 4.350 0.000 0.000 0.192 140 E C 1.594 178.248 176.600 0.090 0.000 0.984 140 E CA 1.047 57.511 56.400 0.106 0.000 0.806 140 E CB 0.006 29.744 29.700 0.063 0.000 0.750 140 E HN 0.273 nan 8.360 nan 0.000 0.458 141 D N 0.101 120.551 120.400 0.084 0.000 2.264 141 D HA -0.081 4.559 4.640 0.000 0.000 0.208 141 D C 1.752 178.094 176.300 0.071 0.000 0.966 141 D CA 0.912 54.948 54.000 0.061 0.000 0.864 141 D CB 0.036 40.862 40.800 0.044 0.000 0.933 141 D HN 0.210 nan 8.370 nan 0.000 0.499 142 M N -0.114 119.576 119.600 0.149 0.000 2.287 142 M HA -0.027 4.453 4.480 0.000 0.000 0.266 142 M C 2.040 178.443 176.300 0.171 0.000 1.079 142 M CA 0.620 56.040 55.300 0.200 0.000 1.146 142 M CB 0.105 32.956 32.600 0.419 0.000 1.374 142 M HN -0.078 nan 8.290 nan 0.000 0.435 143 E N 0.626 120.899 120.200 0.123 0.000 2.118 143 E HA -0.172 4.178 4.350 0.000 0.000 0.195 143 E C 1.765 178.349 176.600 -0.027 0.000 0.992 143 E CA 1.820 58.081 56.400 -0.232 0.000 0.804 143 E CB 0.146 29.754 29.700 -0.153 0.000 0.741 143 E HN 0.475 nan 8.360 nan 0.000 0.458 144 S N -1.748 113.975 115.700 0.039 0.000 2.558 144 S HA 0.182 4.652 4.470 0.000 0.000 0.217 144 S C 1.475 176.125 174.600 0.084 0.000 0.975 144 S CA 0.620 58.859 58.200 0.065 0.000 0.912 144 S CB 0.770 63.989 63.200 0.033 0.000 0.776 144 S HN 0.374 nan 8.310 nan 0.000 0.526 145 G N 0.777 109.554 108.800 -0.039 0.000 2.176 145 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 145 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 145 G C 0.992 175.805 174.900 -0.145 0.000 0.979 145 G CA 0.127 45.065 45.100 -0.271 0.000 0.641 145 G HN 1.089 nan 8.290 nan 0.000 0.530 146 A N -0.917 121.869 122.820 -0.057 0.000 1.933 146 A HA 0.457 4.777 4.320 0.000 0.000 0.218 146 A C 1.238 178.809 177.584 -0.022 0.000 1.175 146 A CA 1.986 54.007 52.037 -0.026 0.000 0.628 146 A CB 0.124 19.125 19.000 0.001 0.000 0.814 146 A HN 1.171 nan 8.150 nan 0.000 0.444 147 V N 0.574 120.474 119.914 -0.023 0.000 2.444 147 V HA 0.236 4.356 4.120 0.000 0.000 0.294 147 V C -0.409 175.676 176.094 -0.015 0.000 1.022 147 V CA -0.410 61.894 62.300 0.007 0.000 0.850 147 V CB 1.534 33.381 31.823 0.040 0.000 0.992 147 V HN 0.441 nan 8.190 nan 0.000 0.426 148 D N 3.658 124.063 120.400 0.008 0.000 2.162 148 D HA 0.207 4.847 4.640 0.000 0.000 0.205 148 D C 0.083 176.436 176.300 0.088 0.000 0.964 148 D CA 1.108 55.114 54.000 0.011 0.000 0.847 148 D CB 0.270 41.152 40.800 0.135 0.000 0.988 148 D HN 0.395 nan 8.370 nan 0.000 0.480 149 L N -0.530 120.736 121.223 0.072 0.000 2.424 149 L HA 0.727 5.067 4.340 0.000 0.000 0.258 149 L C -1.351 175.534 176.870 0.025 0.000 0.995 149 L CA -1.275 53.601 54.840 0.060 0.000 0.821 149 L CB 2.361 44.341 42.059 -0.131 0.000 1.383 149 L HN -0.164 nan 8.230 nan 0.000 0.410 150 A N 2.290 125.155 122.820 0.074 0.000 2.371 150 A HA 0.909 5.229 4.320 0.000 0.000 0.311 150 A C -1.355 176.272 177.584 0.073 0.000 1.068 150 A CA -0.397 51.661 52.037 0.035 0.000 0.744 150 A CB 1.349 20.333 19.000 -0.025 0.000 1.239 150 A HN 0.544 nan 8.150 nan 0.000 0.435 151 L N 2.054 123.279 121.223 0.004 0.000 2.333 151 L HA 0.826 5.166 4.340 0.000 0.000 0.280 151 L C 0.706 177.648 176.870 0.121 0.000 1.004 151 L CA 0.680 55.525 54.840 0.009 0.000 0.820 151 L CB 1.958 43.910 42.059 -0.177 0.000 1.247 151 L HN 1.257 nan 8.230 nan 0.000 0.416 152 G N 1.139 110.028 108.800 0.148 0.000 2.350 152 G HA2 0.105 4.065 3.960 0.000 0.000 0.276 152 G HA3 0.105 4.065 3.960 0.000 0.000 0.276 152 G C -0.569 174.404 174.900 0.122 0.000 1.313 152 G CA -0.311 44.854 45.100 0.107 0.000 0.903 152 G HN 0.402 nan 8.290 nan 0.000 0.490 153 L N 0.386 121.635 121.223 0.043 0.000 2.034 153 L HA 0.476 4.816 4.340 0.000 0.000 0.203 153 L C 1.634 178.537 176.870 0.055 0.000 1.074 153 L CA 1.940 56.807 54.840 0.044 0.000 0.748 153 L CB -1.103 40.946 42.059 -0.017 0.000 0.905 153 L HN 0.977 nan 8.230 nan 0.000 0.439 154 L N 0.746 121.918 121.223 -0.085 0.000 3.823 154 L HA -0.178 4.162 4.340 0.000 0.000 0.525 154 L C -1.498 175.218 176.870 -0.257 0.000 1.247 154 L CA -0.025 54.653 54.840 -0.271 0.000 0.776 154 L CB -1.514 40.175 42.059 -0.616 0.000 1.443 154 L HN 0.318 nan 8.230 nan 0.000 0.831 155 P HA -0.141 nan 4.420 nan 0.000 0.225 155 P C 1.154 178.366 177.300 -0.147 0.000 1.148 155 P CA 1.276 64.319 63.100 -0.094 0.000 0.779 155 P CB 0.329 31.994 31.700 -0.057 0.000 0.780 156 E N 0.710 120.786 120.200 -0.208 0.000 2.077 156 E HA -0.096 4.254 4.350 0.000 0.000 0.193 156 E C 0.968 177.387 176.600 -0.301 0.000 0.989 156 E CA 0.561 56.830 56.400 -0.217 0.000 0.800 156 E CB -1.050 28.518 29.700 -0.220 0.000 0.746 156 E HN 0.297 nan 8.360 nan 0.000 0.452 157 L N 2.291 123.207 121.223 -0.512 0.000 2.505 157 L HA 0.015 4.355 4.340 0.000 0.000 0.279 157 L C 1.118 177.804 176.870 -0.307 0.000 1.211 157 L CA -0.153 54.225 54.840 -0.769 0.000 1.059 157 L CB -0.048 41.206 42.059 -1.341 0.000 1.340 157 L HN 0.179 nan 8.230 nan 0.000 0.447 158 Q N 1.093 120.825 119.800 -0.114 0.000 2.412 158 Q HA 0.207 4.547 4.340 0.000 0.000 0.203 158 Q C 0.291 176.334 176.000 0.071 0.000 0.958 158 Q CA 0.292 56.096 55.803 -0.000 0.000 0.823 158 Q CB 0.243 28.969 28.738 -0.021 0.000 1.236 158 Q HN 0.455 nan 8.270 nan 0.000 0.580 159 T N 0.599 115.184 114.554 0.052 0.000 2.851 159 T HA 0.384 4.734 4.350 0.000 0.000 0.298 159 T C 0.733 175.360 174.700 -0.121 0.000 0.977 159 T CA 0.743 62.822 62.100 -0.036 0.000 1.126 159 T CB 0.750 69.596 68.868 -0.038 0.000 0.916 159 T HN 0.715 nan 8.240 nan 0.000 0.529 160 G N 2.229 110.802 108.800 -0.378 0.000 2.175 160 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 160 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 160 G C -0.134 173.933 174.900 -1.389 0.000 0.982 160 G CA -0.552 44.054 45.100 -0.822 0.000 0.641 160 G HN 0.610 nan 8.290 nan 0.000 0.527 161 F N 0.158 119.705 119.950 -0.671 0.000 2.529 161 F HA 0.746 5.273 4.527 0.000 0.000 0.320 161 F C 0.394 175.771 175.800 -0.705 0.000 1.118 161 F CA -1.381 56.255 58.000 -0.607 0.000 0.915 161 F CB 1.239 40.069 39.000 -0.285 0.000 1.161 161 F HN -0.023 nan 8.300 nan 0.000 0.445 162 F N 1.745 121.373 119.950 -0.537 0.000 2.370 162 F HA 0.547 5.074 4.527 0.000 0.000 0.324 162 F C 0.143 175.352 175.800 -0.985 0.000 1.116 162 F CA -0.437 57.051 58.000 -0.854 0.000 1.123 162 F CB 1.258 39.469 39.000 -1.315 0.000 1.238 162 F HN 0.462 nan 8.300 nan 0.000 0.536 163 Q N 1.317 120.748 119.800 -0.615 0.000 2.435 163 Q HA 0.605 4.946 4.340 0.000 0.000 0.282 163 Q C -1.639 174.172 176.000 -0.316 0.000 1.020 163 Q CA -1.314 54.093 55.803 -0.660 0.000 0.820 163 Q CB 2.819 31.017 28.738 -0.900 0.000 1.436 163 Q HN 0.756 nan 8.270 nan 0.000 0.395 164 R N 1.250 121.628 120.500 -0.203 0.000 2.522 164 R HA 0.425 4.765 4.340 0.000 0.000 0.283 164 R C -1.394 174.848 176.300 -0.098 0.000 1.074 164 R CA -0.779 55.305 56.100 -0.027 0.000 0.925 164 R CB 1.823 32.236 30.300 0.187 0.000 1.205 164 R HN 0.751 nan 8.270 nan 0.000 0.436 165 R N 3.268 123.720 120.500 -0.079 0.000 2.537 165 R HA 0.067 4.407 4.340 0.000 0.000 0.280 165 R C -0.094 176.192 176.300 -0.023 0.000 1.058 165 R CA 0.244 56.298 56.100 -0.077 0.000 1.057 165 R CB 0.549 30.825 30.300 -0.040 0.000 0.973 165 R HN 0.656 nan 8.270 nan 0.000 0.438 166 L N 4.314 125.503 121.223 -0.056 0.000 2.519 166 L HA 0.479 4.819 4.340 0.000 0.000 0.194 166 L C -0.253 176.728 176.870 0.184 0.000 1.072 166 L CA 1.203 56.078 54.840 0.057 0.000 0.845 166 L CB -0.087 41.974 42.059 0.003 0.000 1.138 166 L HN 0.764 nan 8.230 nan 0.000 0.487 167 F N -2.821 117.162 119.950 0.054 0.000 2.807 167 F HA 0.578 5.105 4.527 0.000 0.000 0.316 167 F C -0.966 174.804 175.800 -0.049 0.000 1.162 167 F CA -1.512 56.492 58.000 0.006 0.000 0.910 167 F CB 0.815 39.813 39.000 -0.004 0.000 1.314 167 F HN -0.386 nan 8.300 nan 0.000 0.454 168 R N 1.126 121.782 120.500 0.259 0.000 2.514 168 R HA 0.454 4.795 4.340 0.000 0.000 0.301 168 R C -1.286 175.192 176.300 0.297 0.000 0.962 168 R CA -0.821 55.390 56.100 0.185 0.000 0.882 168 R CB 1.712 32.081 30.300 0.116 0.000 1.143 168 R HN 1.033 nan 8.270 nan 0.000 0.452 169 H N 0.120 119.289 119.070 0.164 0.000 2.572 169 H HA 0.509 5.065 4.556 0.000 0.000 0.359 169 H C -0.536 174.727 175.328 -0.108 0.000 1.134 169 H CA -1.301 54.751 56.048 0.006 0.000 1.187 169 H CB 1.938 31.657 29.762 -0.071 0.000 1.597 169 H HN 0.229 nan 8.280 nan 0.000 0.524 170 R N 1.822 122.316 120.500 -0.009 0.000 2.560 170 R HA 0.138 4.478 4.340 0.000 0.000 0.270 170 R C -0.734 175.402 176.300 -0.272 0.000 1.074 170 R CA -0.700 55.346 56.100 -0.090 0.000 1.140 170 R CB 0.901 31.203 30.300 0.004 0.000 1.073 170 R HN 0.576 nan 8.270 nan 0.000 0.527 171 Y N 0.071 120.317 120.300 -0.089 0.000 2.397 171 Y HA 0.157 4.707 4.550 0.000 0.000 0.335 171 Y C 0.797 176.677 175.900 -0.034 0.000 1.213 171 Y CA 0.158 58.179 58.100 -0.132 0.000 1.391 171 Y CB 0.806 39.117 38.460 -0.249 0.000 1.293 171 Y HN 0.167 nan 8.280 nan 0.000 0.557 172 V N 1.671 121.714 119.914 0.215 0.000 3.160 172 V HA 0.478 4.598 4.120 0.000 0.000 0.310 172 V C -1.249 175.067 176.094 0.371 0.000 1.181 172 V CA -1.051 61.386 62.300 0.228 0.000 1.047 172 V CB 2.539 34.418 31.823 0.092 0.000 1.068 172 V HN 0.890 nan 8.190 nan 0.000 0.441 173 C N 4.117 123.603 119.300 0.309 0.000 2.408 173 C HA 0.791 5.251 4.460 0.000 0.000 0.321 173 C C -0.463 174.648 174.990 0.203 0.000 1.245 173 C CA -0.530 58.693 59.018 0.342 0.000 1.523 173 C CB 0.442 28.352 27.740 0.283 0.000 2.178 173 C HN 0.887 nan 8.230 nan 0.000 0.488 174 M N 5.735 125.456 119.600 0.202 0.000 2.464 174 M HA 0.748 5.228 4.480 0.000 0.000 0.308 174 M C -1.098 175.285 176.300 0.138 0.000 1.127 174 M CA -0.316 54.992 55.300 0.013 0.000 0.913 174 M CB 1.959 34.606 32.600 0.080 0.000 1.689 174 M HN 0.806 nan 8.290 nan 0.000 0.445 175 F N -0.548 119.450 119.950 0.080 0.000 2.773 175 F HA 0.619 5.146 4.527 0.000 0.000 0.314 175 F C -0.855 175.025 175.800 0.133 0.000 1.160 175 F CA -1.583 56.479 58.000 0.104 0.000 0.920 175 F CB 0.736 39.767 39.000 0.051 0.000 1.323 175 F HN 0.583 nan 8.300 nan 0.000 0.457 176 R N 1.575 122.316 120.500 0.403 0.000 2.643 176 R HA 0.259 4.599 4.340 0.000 0.000 0.270 176 R C 0.679 177.181 176.300 0.337 0.000 1.061 176 R CA -0.132 56.141 56.100 0.287 0.000 1.107 176 R CB 0.980 31.421 30.300 0.234 0.000 0.999 176 R HN 1.015 nan 8.270 nan 0.000 0.460 177 K N 1.252 121.772 120.400 0.200 0.000 2.147 177 K HA -0.128 4.192 4.320 0.000 0.000 0.205 177 K C -0.214 176.513 176.600 0.212 0.000 1.049 177 K CA 1.366 57.760 56.287 0.179 0.000 0.936 177 K CB 0.092 32.651 32.500 0.097 0.000 0.722 177 K HN 0.568 nan 8.250 nan 0.000 0.446 178 D N 1.285 121.794 120.400 0.181 0.000 2.587 178 D HA 0.019 4.659 4.640 0.000 0.000 0.233 178 D C -0.349 176.034 176.300 0.139 0.000 1.213 178 D CA -0.103 53.978 54.000 0.135 0.000 0.827 178 D CB -0.265 40.582 40.800 0.078 0.000 1.006 178 D HN 0.250 nan 8.370 nan 0.000 0.490 179 H N 2.595 121.737 119.070 0.119 0.000 3.001 179 H HA -0.001 4.555 4.556 0.000 0.000 0.334 179 H C -1.127 174.197 175.328 -0.007 0.000 1.034 179 H CA -0.719 55.361 56.048 0.053 0.000 1.420 179 H CB 1.493 31.276 29.762 0.035 0.000 1.405 179 H HN -0.018 nan 8.280 nan 0.000 0.593 180 P HA -0.116 nan 4.420 nan 0.000 0.218 180 P C 0.740 178.104 177.300 0.107 0.000 1.149 180 P CA 1.501 64.631 63.100 0.051 0.000 0.817 180 P CB 0.525 32.204 31.700 -0.035 0.000 0.785 181 S N -2.386 113.445 115.700 0.219 0.000 2.653 181 S HA 0.419 4.890 4.470 0.000 0.000 0.259 181 S C 1.076 175.575 174.600 -0.167 0.000 1.076 181 S CA -0.035 58.179 58.200 0.024 0.000 1.051 181 S CB -0.409 62.795 63.200 0.008 0.000 0.994 181 S HN 0.215 nan 8.310 nan 0.000 0.552 182 A N 1.782 124.319 122.820 -0.471 0.000 2.477 182 A HA 0.658 4.978 4.320 0.000 0.000 0.246 182 A C -0.033 177.170 177.584 -0.634 0.000 1.078 182 A CA 0.190 51.665 52.037 -0.936 0.000 0.770 182 A CB 0.167 17.940 19.000 -2.044 0.000 1.011 182 A HN 0.325 nan 8.150 nan 0.000 0.494 183 K N 0.325 120.470 120.400 -0.426 0.000 2.395 183 K HA 0.669 4.989 4.320 0.000 0.000 0.247 183 K C -0.695 175.944 176.600 0.064 0.000 0.973 183 K CA -0.276 55.952 56.287 -0.100 0.000 0.828 183 K CB 2.104 34.564 32.500 -0.067 0.000 1.272 183 K HN 0.618 nan 8.250 nan 0.000 0.439 184 S N 1.924 117.715 115.700 0.151 0.000 2.561 184 S HA 0.608 5.079 4.470 0.000 0.000 0.303 184 S C -2.548 172.099 174.600 0.079 0.000 1.110 184 S CA -1.333 56.961 58.200 0.156 0.000 1.034 184 S CB 0.595 63.915 63.200 0.200 0.000 1.010 184 S HN 0.472 nan 8.310 nan 0.000 0.482 185 P HA 0.220 nan 4.420 nan 0.000 0.275 185 P C -0.559 176.763 177.300 0.037 0.000 1.227 185 P CA -0.468 62.663 63.100 0.053 0.000 0.781 185 P CB 0.471 32.190 31.700 0.031 0.000 0.906 186 M N 2.258 121.882 119.600 0.040 0.000 2.235 186 M HA 0.213 4.693 4.480 0.000 0.000 0.351 186 M C 0.260 176.552 176.300 -0.014 0.000 1.178 186 M CA -0.221 55.082 55.300 0.006 0.000 1.143 186 M CB 0.816 33.431 32.600 0.025 0.000 1.530 186 M HN 0.538 nan 8.290 nan 0.000 0.461 187 S N 3.788 119.482 115.700 -0.011 0.000 2.617 187 S HA 0.196 4.666 4.470 0.000 0.000 0.269 187 S C 0.601 175.210 174.600 0.015 0.000 1.292 187 S CA -0.973 57.223 58.200 -0.006 0.000 1.010 187 S CB 1.294 64.493 63.200 -0.001 0.000 0.944 187 S HN 0.849 nan 8.310 nan 0.000 0.536 188 L N 1.120 122.343 121.223 0.001 0.000 2.191 188 L HA 0.022 4.363 4.340 0.000 0.000 0.212 188 L C 2.372 179.309 176.870 0.112 0.000 1.103 188 L CA 1.731 56.593 54.840 0.036 0.000 0.769 188 L CB -0.896 41.162 42.059 -0.002 0.000 0.908 188 L HN 0.904 nan 8.230 nan 0.000 0.438 189 K N -0.846 119.591 120.400 0.062 0.000 2.025 189 K HA -0.233 4.087 4.320 0.000 0.000 0.207 189 K C 2.133 178.766 176.600 0.055 0.000 1.049 189 K CA 1.765 58.083 56.287 0.052 0.000 0.933 189 K CB -0.055 32.459 32.500 0.024 0.000 0.714 189 K HN 0.498 nan 8.250 nan 0.000 0.438 190 Q N -0.374 119.450 119.800 0.040 0.000 2.079 190 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 190 Q C 2.014 178.036 176.000 0.037 0.000 0.974 190 Q CA 1.359 57.165 55.803 0.006 0.000 0.840 190 Q CB -0.202 28.509 28.738 -0.044 0.000 0.898 190 Q HN 0.289 nan 8.270 nan 0.000 0.430 191 F N 0.661 120.578 119.950 -0.054 0.000 2.091 191 F HA -0.234 4.293 4.527 0.000 0.000 0.299 191 F C 2.092 177.972 175.800 0.134 0.000 1.103 191 F CA 1.971 59.968 58.000 -0.005 0.000 1.228 191 F CB -0.245 38.738 39.000 -0.028 0.000 0.984 191 F HN 0.005 nan 8.300 nan 0.000 0.477 192 S N -0.609 115.202 115.700 0.184 0.000 2.489 192 S HA -0.068 4.402 4.470 0.000 0.000 0.228 192 S C 1.664 176.279 174.600 0.024 0.000 0.995 192 S CA 0.746 58.994 58.200 0.081 0.000 0.934 192 S CB -0.241 63.028 63.200 0.115 0.000 0.771 192 S HN 0.504 nan 8.310 nan 0.000 0.522 193 E N 0.151 120.361 120.200 0.018 0.000 2.170 193 E HA 0.073 4.423 4.350 0.000 0.000 0.191 193 E C -0.108 176.483 176.600 -0.014 0.000 0.981 193 E CA 0.179 56.578 56.400 -0.003 0.000 0.830 193 E CB 0.132 29.826 29.700 -0.009 0.000 0.775 193 E HN 0.199 nan 8.360 nan 0.000 0.470 194 L N 1.593 122.791 121.223 -0.043 0.000 2.466 194 L HA 0.138 4.478 4.340 0.000 0.000 0.257 194 L C 0.297 177.157 176.870 -0.017 0.000 1.189 194 L CA 0.368 55.157 54.840 -0.083 0.000 0.813 194 L CB 0.696 42.620 42.059 -0.225 0.000 1.118 194 L HN -0.072 nan 8.230 nan 0.000 0.471 195 E N 0.896 121.081 120.200 -0.023 0.000 2.277 195 E HA 0.318 4.668 4.350 0.000 0.000 0.274 195 E C -0.978 175.612 176.600 -0.017 0.000 1.022 195 E CA -0.422 56.014 56.400 0.060 0.000 0.853 195 E CB 0.941 30.655 29.700 0.024 0.000 1.086 195 E HN 0.483 nan 8.360 nan 0.000 0.397 196 H N 0.127 119.139 119.070 -0.097 0.000 2.679 196 H HA 0.362 4.918 4.556 0.000 0.000 0.367 196 H C -0.809 174.491 175.328 -0.047 0.000 1.162 196 H CA -1.149 54.848 56.048 -0.086 0.000 1.181 196 H CB 1.779 31.457 29.762 -0.140 0.000 1.693 196 H HN 0.192 nan 8.280 nan 0.000 0.538 197 V N 1.305 121.275 119.914 0.093 0.000 2.370 197 V HA 0.437 4.557 4.120 0.000 0.000 0.279 197 V C 0.778 176.898 176.094 0.043 0.000 1.029 197 V CA -0.782 61.545 62.300 0.044 0.000 0.870 197 V CB 0.924 32.761 31.823 0.025 0.000 0.984 197 V HN 0.881 nan 8.190 nan 0.000 0.451 198 G N 2.373 111.170 108.800 -0.005 0.000 2.410 198 G HA2 0.599 4.559 3.960 0.000 0.000 0.330 198 G HA3 0.599 4.559 3.960 0.000 0.000 0.330 198 G C -0.736 174.084 174.900 -0.133 0.000 1.142 198 G CA -0.608 44.466 45.100 -0.043 0.000 0.902 198 G HN 1.136 nan 8.290 nan 0.000 0.491 199 V N 2.611 122.395 119.914 -0.216 0.000 2.448 199 V HA 0.368 4.488 4.120 0.000 0.000 0.295 199 V C 0.775 176.696 176.094 -0.289 0.000 1.025 199 V CA -0.466 61.611 62.300 -0.371 0.000 0.859 199 V CB 1.535 32.887 31.823 -0.786 0.000 0.988 199 V HN 0.531 nan 8.190 nan 0.000 0.431 200 V N 5.367 125.129 119.914 -0.253 0.000 2.343 200 V HA -0.037 4.083 4.120 0.000 0.000 0.247 200 V C 2.044 178.052 176.094 -0.143 0.000 1.051 200 V CA 1.705 63.899 62.300 -0.177 0.000 1.036 200 V CB -1.229 30.488 31.823 -0.176 0.000 0.654 200 V HN 2.028 nan 8.190 nan 0.000 0.451 201 A N -0.073 122.626 122.820 -0.203 0.000 2.261 201 A HA -0.225 4.095 4.320 0.000 0.000 0.282 201 A C 0.087 177.679 177.584 0.013 0.000 1.403 201 A CA 0.419 52.429 52.037 -0.044 0.000 0.753 201 A CB -1.681 17.417 19.000 0.163 0.000 1.125 201 A HN 0.458 nan 8.150 nan 0.000 0.358 202 L N 1.063 122.263 121.223 -0.038 0.000 2.506 202 L HA 0.201 4.541 4.340 0.000 0.000 0.281 202 L C 1.069 177.950 176.870 0.018 0.000 1.228 202 L CA 1.396 56.228 54.840 -0.014 0.000 0.850 202 L CB 0.019 42.061 42.059 -0.029 0.000 1.110 202 L HN 0.717 nan 8.230 nan 0.000 0.496 203 N N 1.422 120.124 118.700 0.003 0.000 2.740 203 N HA -0.191 4.549 4.740 0.000 0.000 0.248 203 N C -0.438 175.068 175.510 -0.006 0.000 1.062 203 N CA 1.181 54.229 53.050 -0.003 0.000 0.704 203 N CB -1.352 37.136 38.487 0.001 0.000 0.968 203 N HN 0.716 nan 8.380 nan 0.000 0.547 204 T N -2.339 112.208 114.554 -0.011 0.000 2.853 204 T HA 0.539 4.889 4.350 0.000 0.000 0.311 204 T C 1.424 176.073 174.700 -0.085 0.000 1.307 204 T CA -0.006 62.065 62.100 -0.048 0.000 1.019 204 T CB 1.516 70.394 68.868 0.017 0.000 1.264 204 T HN 0.107 nan 8.240 nan 0.000 0.497 205 G N 0.827 109.507 108.800 -0.199 0.000 2.440 205 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 205 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 205 G C 1.079 175.982 174.900 0.004 0.000 1.154 205 G CA 0.979 45.997 45.100 -0.137 0.000 0.767 205 G HN 0.848 nan 8.290 nan 0.000 0.552 206 H N 0.610 119.808 119.070 0.214 0.000 2.518 206 H HA -0.019 4.537 4.556 0.000 0.000 0.289 206 H C 2.632 178.044 175.328 0.140 0.000 1.051 206 H CA 0.769 56.991 56.048 0.291 0.000 1.280 206 H CB -0.720 29.284 29.762 0.403 0.000 1.380 206 H HN 0.391 nan 8.280 nan 0.000 0.566 207 G N 0.449 109.334 108.800 0.142 0.000 2.744 207 G HA2 -0.131 3.829 3.960 0.000 0.000 0.211 207 G HA3 -0.131 3.829 3.960 0.000 0.000 0.211 207 G C 1.539 176.448 174.900 0.015 0.000 1.143 207 G CA 0.045 45.176 45.100 0.052 0.000 0.788 207 G HN 0.263 nan 8.290 nan 0.000 0.534 208 E N -0.150 120.064 120.200 0.025 0.000 2.371 208 E HA 0.066 4.416 4.350 0.000 0.000 0.194 208 E C 2.581 179.156 176.600 -0.042 0.000 1.012 208 E CA -0.072 56.327 56.400 -0.002 0.000 0.860 208 E CB 0.057 29.768 29.700 0.017 0.000 0.811 208 E HN 0.198 nan 8.360 nan 0.000 0.502 209 V N 1.016 120.878 119.914 -0.085 0.000 2.255 209 V HA -0.310 3.810 4.120 0.000 0.000 0.247 209 V C 2.052 178.079 176.094 -0.113 0.000 1.051 209 V CA 2.262 64.446 62.300 -0.194 0.000 1.018 209 V CB -0.540 31.080 31.823 -0.338 0.000 0.641 209 V HN 0.357 nan 8.190 nan 0.000 0.445 210 D N 0.293 120.649 120.400 -0.074 0.000 2.123 210 D HA -0.126 4.514 4.640 0.000 0.000 0.196 210 D C 2.152 178.428 176.300 -0.040 0.000 0.992 210 D CA 1.681 55.651 54.000 -0.051 0.000 0.833 210 D CB -0.515 40.255 40.800 -0.051 0.000 0.954 210 D HN 0.346 nan 8.370 nan 0.000 0.455 211 G N 0.141 108.918 108.800 -0.038 0.000 2.418 211 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 211 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 211 G C 1.762 176.647 174.900 -0.025 0.000 1.158 211 G CA 0.838 45.921 45.100 -0.028 0.000 0.771 211 G HN 0.368 nan 8.290 nan 0.000 0.545 212 L N -0.105 121.098 121.223 -0.033 0.000 2.093 212 L HA 0.053 4.393 4.340 0.000 0.000 0.208 212 L C 2.780 179.637 176.870 -0.021 0.000 1.085 212 L CA 0.487 55.309 54.840 -0.030 0.000 0.755 212 L CB -0.299 41.733 42.059 -0.045 0.000 0.904 212 L HN 0.161 nan 8.230 nan 0.000 0.435 213 L N -0.898 120.314 121.223 -0.018 0.000 2.156 213 L HA -0.140 4.200 4.340 0.000 0.000 0.208 213 L C 2.828 179.707 176.870 0.016 0.000 1.095 213 L CA 0.910 55.760 54.840 0.016 0.000 0.770 213 L CB -0.476 41.620 42.059 0.061 0.000 0.914 213 L HN 0.214 nan 8.230 nan 0.000 0.439 214 E N 0.755 120.954 120.200 -0.002 0.000 2.047 214 E HA -0.176 4.174 4.350 0.000 0.000 0.191 214 E C 2.239 178.837 176.600 -0.003 0.000 0.987 214 E CA 1.136 57.532 56.400 -0.006 0.000 0.799 214 E CB -0.116 29.575 29.700 -0.016 0.000 0.752 214 E HN 0.478 nan 8.360 nan 0.000 0.449 215 R N -0.442 120.055 120.500 -0.005 0.000 2.237 215 R HA 0.127 4.467 4.340 0.000 0.000 0.219 215 R C 2.241 178.541 176.300 -0.000 0.000 1.080 215 R CA 0.874 56.971 56.100 -0.004 0.000 0.995 215 R CB -0.192 30.104 30.300 -0.006 0.000 0.875 215 R HN 0.345 nan 8.270 nan 0.000 0.462 216 A N -0.002 122.819 122.820 0.003 0.000 2.307 216 A HA 0.271 4.591 4.320 0.000 0.000 0.218 216 A C 1.334 178.924 177.584 0.011 0.000 1.228 216 A CA 0.534 52.574 52.037 0.006 0.000 0.857 216 A CB 0.060 19.064 19.000 0.006 0.000 0.897 216 A HN 0.381 nan 8.150 nan 0.000 0.495 217 G N -0.473 108.333 108.800 0.011 0.000 2.155 217 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 217 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 217 G C 0.144 175.059 174.900 0.024 0.000 0.983 217 G CA 0.361 45.468 45.100 0.013 0.000 0.676 217 G HN 0.511 nan 8.290 nan 0.000 0.528 218 I N 2.314 122.908 120.570 0.039 0.000 2.329 218 I HA 0.209 4.379 4.170 0.000 0.000 0.295 218 I C 1.246 177.399 176.117 0.061 0.000 1.109 218 I CA -0.078 61.268 61.300 0.078 0.000 1.297 218 I CB 0.436 38.509 38.000 0.121 0.000 1.433 218 I HN 0.250 nan 8.210 nan 0.000 0.509 219 K N 5.755 126.176 120.400 0.035 0.000 2.237 219 K HA 0.539 4.859 4.320 0.000 0.000 0.270 219 K C -0.292 176.267 176.600 -0.068 0.000 1.015 219 K CA -0.682 55.597 56.287 -0.014 0.000 0.949 219 K CB 1.682 34.174 32.500 -0.014 0.000 0.976 219 K HN 0.692 nan 8.250 nan 0.000 0.472 220 R N 0.439 120.848 120.500 -0.151 0.000 2.533 220 R HA 0.324 4.664 4.340 0.000 0.000 0.288 220 R C -0.934 175.211 176.300 -0.259 0.000 1.039 220 R CA -0.626 55.260 56.100 -0.357 0.000 0.909 220 R CB 1.759 31.756 30.300 -0.504 0.000 1.195 220 R HN 0.757 nan 8.270 nan 0.000 0.438 221 R N 3.669 124.041 120.500 -0.213 0.000 2.351 221 R HA 0.200 4.540 4.340 0.000 0.000 0.321 221 R C -0.237 176.018 176.300 -0.074 0.000 1.182 221 R CA 0.035 56.080 56.100 -0.091 0.000 1.011 221 R CB 0.510 30.796 30.300 -0.023 0.000 1.048 221 R HN 0.258 nan 8.270 nan 0.000 0.490 222 M N 3.520 123.070 119.600 -0.083 0.000 2.664 222 M HA 0.138 4.618 4.480 0.000 0.000 0.332 222 M C 1.200 177.486 176.300 -0.024 0.000 1.354 222 M CA 0.254 55.522 55.300 -0.055 0.000 1.399 222 M CB 0.610 33.167 32.600 -0.072 0.000 1.224 222 M HN 0.425 nan 8.290 nan 0.000 0.479 223 R N 1.188 121.688 120.500 0.000 0.000 2.075 223 R HA 0.135 4.475 4.340 0.000 0.000 0.232 223 R C 0.239 176.534 176.300 -0.008 0.000 1.126 223 R CA 0.933 57.032 56.100 -0.002 0.000 0.963 223 R CB 0.434 30.738 30.300 0.007 0.000 0.858 223 R HN 0.464 nan 8.270 nan 0.000 0.435 224 L N 1.263 122.483 121.223 -0.006 0.000 2.409 224 L HA 0.374 4.714 4.340 0.000 0.000 0.272 224 L C -1.450 175.402 176.870 -0.029 0.000 0.980 224 L CA -0.560 54.270 54.840 -0.016 0.000 0.826 224 L CB 2.270 44.322 42.059 -0.011 0.000 1.268 224 L HN -0.206 nan 8.230 nan 0.000 0.407 225 V N 5.123 125.010 119.914 -0.045 0.000 2.459 225 V HA 0.548 4.668 4.120 0.000 0.000 0.295 225 V C -0.109 175.936 176.094 -0.083 0.000 1.029 225 V CA -0.568 61.691 62.300 -0.069 0.000 0.874 225 V CB 2.078 33.858 31.823 -0.070 0.000 0.985 225 V HN 0.559 nan 8.190 nan 0.000 0.438 226 V N 3.265 123.107 119.914 -0.120 0.000 3.001 226 V HA 0.665 4.785 4.120 0.000 0.000 0.314 226 V C -2.031 173.930 176.094 -0.222 0.000 1.099 226 V CA -1.800 60.419 62.300 -0.135 0.000 0.989 226 V CB 2.084 33.839 31.823 -0.114 0.000 1.040 226 V HN 0.575 nan 8.190 nan 0.000 0.434 227 P HA 0.081 nan 4.420 nan 0.000 0.221 227 P C 0.143 176.976 177.300 -0.778 0.000 1.155 227 P CA 1.235 64.033 63.100 -0.503 0.000 0.812 227 P CB 0.185 31.578 31.700 -0.513 0.000 0.801 228 H N -2.939 116.023 119.070 -0.180 0.000 2.960 228 H HA 0.294 4.851 4.556 0.000 0.000 0.303 228 H C 0.070 175.217 175.328 -0.301 0.000 1.412 228 H CA -0.683 55.250 56.048 -0.193 0.000 1.227 228 H CB 0.270 30.027 29.762 -0.008 0.000 1.912 228 H HN -0.181 nan 8.280 nan 0.000 0.583 229 F N 0.066 120.038 119.950 0.037 0.000 2.749 229 F HA 0.149 4.676 4.527 0.000 0.000 0.300 229 F C 2.370 178.169 175.800 -0.002 0.000 1.103 229 F CA 0.070 57.971 58.000 -0.165 0.000 1.342 229 F CB 0.165 38.858 39.000 -0.511 0.000 1.098 229 F HN 0.393 nan 8.300 nan 0.000 0.586 230 I N 0.348 121.050 120.570 0.220 0.000 2.208 230 I HA -0.315 3.856 4.170 0.000 0.000 0.245 230 I C 2.213 178.421 176.117 0.152 0.000 1.097 230 I CA 1.757 63.181 61.300 0.208 0.000 1.363 230 I CB 0.038 38.125 38.000 0.145 0.000 1.051 230 I HN 0.068 nan 8.210 nan 0.000 0.413 231 A N 0.177 123.050 122.820 0.089 0.000 2.275 231 A HA 0.141 4.461 4.320 0.000 0.000 0.212 231 A C 1.921 179.502 177.584 -0.004 0.000 1.201 231 A CA 0.000 52.053 52.037 0.027 0.000 0.843 231 A CB -0.416 18.597 19.000 0.021 0.000 0.873 231 A HN 0.424 nan 8.150 nan 0.000 0.492 232 I N 0.360 120.970 120.570 0.067 0.000 2.142 232 I HA -0.184 3.987 4.170 0.000 0.000 0.240 232 I C 2.676 178.785 176.117 -0.012 0.000 1.078 232 I CA 1.628 62.983 61.300 0.091 0.000 1.343 232 I CB -1.872 36.272 38.000 0.240 0.000 1.046 232 I HN 0.334 nan 8.210 nan 0.000 0.405 233 G N 2.402 111.105 108.800 -0.163 0.000 2.586 233 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 233 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 233 G C -0.512 173.919 174.900 -0.781 0.000 1.216 233 G CA 1.034 45.692 45.100 -0.737 0.000 0.786 233 G HN 0.300 nan 8.290 nan 0.000 0.583 234 P HA -0.007 nan 4.420 nan 0.000 0.217 234 P C 1.941 179.222 177.300 -0.031 0.000 1.150 234 P CA 0.709 63.666 63.100 -0.238 0.000 0.832 234 P CB -0.062 31.567 31.700 -0.117 0.000 0.787 235 I N -1.260 119.281 120.570 -0.049 0.000 2.179 235 I HA -0.229 3.941 4.170 0.000 0.000 0.242 235 I C 2.238 178.377 176.117 0.037 0.000 1.088 235 I CA 1.383 62.687 61.300 0.006 0.000 1.357 235 I CB -0.601 37.401 38.000 0.004 0.000 1.051 235 I HN -0.115 nan 8.210 nan 0.000 0.409 236 L N -0.442 120.810 121.223 0.049 0.000 2.093 236 L HA -0.255 4.085 4.340 0.000 0.000 0.208 236 L C 2.679 179.637 176.870 0.146 0.000 1.085 236 L CA 1.332 56.234 54.840 0.103 0.000 0.755 236 L CB -1.002 41.130 42.059 0.122 0.000 0.904 236 L HN 0.419 nan 8.230 nan 0.000 0.435 237 H N -0.168 118.928 119.070 0.043 0.000 2.387 237 H HA -0.116 4.440 4.556 0.000 0.000 0.299 237 H C 1.686 177.049 175.328 0.059 0.000 1.090 237 H CA 1.507 57.606 56.048 0.084 0.000 1.332 237 H CB 0.505 30.349 29.762 0.137 0.000 1.386 237 H HN 0.255 nan 8.280 nan 0.000 0.516 238 S N 0.030 115.722 115.700 -0.013 0.000 2.557 238 S HA 0.059 4.530 4.470 0.000 0.000 0.223 238 S C 0.363 174.925 174.600 -0.064 0.000 0.969 238 S CA 0.287 58.429 58.200 -0.096 0.000 0.927 238 S CB 0.551 63.736 63.200 -0.025 0.000 0.806 238 S HN 0.601 nan 8.310 nan 0.000 0.489 239 T N -1.595 112.937 114.554 -0.037 0.000 2.804 239 T HA 0.457 4.807 4.350 0.000 0.000 0.290 239 T C -1.112 173.549 174.700 -0.066 0.000 1.099 239 T CA -0.701 61.373 62.100 -0.044 0.000 1.011 239 T CB 1.286 70.145 68.868 -0.014 0.000 1.291 239 T HN -0.251 nan 8.240 nan 0.000 0.523 240 D N 0.429 120.764 120.400 -0.108 0.000 2.427 240 D HA 0.300 4.940 4.640 0.000 0.000 0.224 240 D C 0.001 176.346 176.300 0.077 0.000 1.157 240 D CA -0.197 53.669 54.000 -0.223 0.000 0.828 240 D CB -0.048 40.534 40.800 -0.363 0.000 0.974 240 D HN 0.170 nan 8.370 nan 0.000 0.498 241 L N 1.255 122.519 121.223 0.069 0.000 2.453 241 L HA 0.367 4.707 4.340 0.000 0.000 0.261 241 L C 0.587 177.517 176.870 0.099 0.000 1.179 241 L CA -0.589 54.287 54.840 0.059 0.000 0.813 241 L CB 0.513 42.594 42.059 0.037 0.000 1.110 241 L HN 0.073 nan 8.230 nan 0.000 0.466 242 I N -0.682 119.864 120.570 -0.040 0.000 2.740 242 I HA 0.902 5.072 4.170 0.000 0.000 0.303 242 I C -0.656 175.446 176.117 -0.026 0.000 1.044 242 I CA -0.805 60.480 61.300 -0.025 0.000 1.064 242 I CB 2.179 40.062 38.000 -0.195 0.000 1.249 242 I HN 0.544 nan 8.210 nan 0.000 0.433 243 A N 3.122 126.015 122.820 0.122 0.000 2.401 243 A HA 0.759 5.079 4.320 0.000 0.000 0.310 243 A C -0.426 177.335 177.584 0.295 0.000 1.075 243 A CA -0.600 51.547 52.037 0.184 0.000 0.746 243 A CB 1.682 20.790 19.000 0.181 0.000 1.277 243 A HN 0.748 nan 8.150 nan 0.000 0.425 244 T N 1.242 116.002 114.554 0.344 0.000 2.806 244 T HA 0.564 4.914 4.350 0.000 0.000 0.290 244 T C -0.694 174.176 174.700 0.283 0.000 0.966 244 T CA -0.050 62.276 62.100 0.376 0.000 1.060 244 T CB 0.720 69.788 68.868 0.334 0.000 0.927 244 T HN 0.706 nan 8.240 nan 0.000 0.485 245 V N 6.028 126.136 119.914 0.324 0.000 3.000 245 V HA 0.372 4.492 4.120 0.000 0.000 0.300 245 V C -2.537 173.644 176.094 0.145 0.000 1.251 245 V CA -2.213 60.255 62.300 0.280 0.000 0.972 245 V CB 2.847 34.858 31.823 0.313 0.000 1.065 245 V HN 0.616 nan 8.190 nan 0.000 0.431 246 P HA 0.042 nan 4.420 nan 0.000 0.266 246 P C 0.352 177.436 177.300 -0.359 0.000 1.195 246 P CA 0.291 63.015 63.100 -0.628 0.000 0.768 246 P CB 0.499 31.580 31.700 -1.031 0.000 0.838 247 Q N 3.484 123.060 119.800 -0.373 0.000 2.234 247 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 247 Q C 1.572 177.485 176.000 -0.145 0.000 0.980 247 Q CA 1.845 57.548 55.803 -0.166 0.000 0.869 247 Q CB -0.021 28.647 28.738 -0.117 0.000 0.912 247 Q HN 0.361 nan 8.270 nan 0.000 0.436 248 R N -1.119 119.286 120.500 -0.158 0.000 2.173 248 R HA -0.003 4.337 4.340 0.000 0.000 0.208 248 R C 2.043 178.265 176.300 -0.130 0.000 1.035 248 R CA 0.512 56.466 56.100 -0.242 0.000 1.004 248 R CB -0.164 29.773 30.300 -0.605 0.000 0.917 248 R HN 0.200 nan 8.270 nan 0.000 0.462 249 F N 1.044 120.851 119.950 -0.238 0.000 2.126 249 F HA -0.168 4.359 4.527 0.000 0.000 0.299 249 F C 2.021 177.771 175.800 -0.083 0.000 1.096 249 F CA 1.577 59.471 58.000 -0.177 0.000 1.255 249 F CB -0.332 38.483 39.000 -0.308 0.000 0.997 249 F HN -0.001 nan 8.300 nan 0.000 0.479 250 A N -0.476 122.287 122.820 -0.095 0.000 1.972 250 A HA -0.101 4.219 4.320 0.000 0.000 0.219 250 A C 2.365 179.858 177.584 -0.151 0.000 1.169 250 A CA 1.603 53.562 52.037 -0.131 0.000 0.635 250 A CB -1.372 17.608 19.000 -0.032 0.000 0.810 250 A HN 0.301 nan 8.150 nan 0.000 0.446 251 V N 0.147 119.986 119.914 -0.125 0.000 2.343 251 V HA -0.212 3.908 4.120 0.000 0.000 0.247 251 V C 2.640 178.679 176.094 -0.091 0.000 1.051 251 V CA 1.957 64.203 62.300 -0.089 0.000 1.036 251 V CB -0.620 31.165 31.823 -0.062 0.000 0.654 251 V HN 0.482 nan 8.190 nan 0.000 0.451 252 R N -1.200 119.228 120.500 -0.121 0.000 2.189 252 R HA -0.032 4.308 4.340 0.000 0.000 0.218 252 R C 1.975 178.178 176.300 -0.162 0.000 1.074 252 R CA 1.346 57.373 56.100 -0.120 0.000 0.991 252 R CB -0.879 29.364 30.300 -0.096 0.000 0.883 252 R HN 0.508 nan 8.270 nan 0.000 0.457 253 C N -0.662 118.502 119.300 -0.225 0.000 2.700 253 C HA 0.167 4.627 4.460 0.000 0.000 0.297 253 C C 2.289 177.273 174.990 -0.010 0.000 1.293 253 C CA -0.456 58.514 59.018 -0.079 0.000 1.756 253 C CB 0.054 27.663 27.740 -0.218 0.000 2.210 253 C HN 0.476 nan 8.230 nan 0.000 0.553 254 E N 1.093 121.250 120.200 -0.072 0.000 2.035 254 E HA -0.239 4.111 4.350 0.000 0.000 0.204 254 E C 2.079 178.645 176.600 -0.057 0.000 1.025 254 E CA 1.909 58.274 56.400 -0.058 0.000 0.835 254 E CB -0.149 29.506 29.700 -0.075 0.000 0.764 254 E HN 0.421 nan 8.360 nan 0.000 0.457 255 V N 0.896 120.759 119.914 -0.085 0.000 2.270 255 V HA -0.183 3.937 4.120 0.000 0.000 0.245 255 V C -0.726 175.268 176.094 -0.167 0.000 1.043 255 V CA 1.940 64.179 62.300 -0.101 0.000 1.014 255 V CB -1.510 30.255 31.823 -0.096 0.000 0.645 255 V HN 0.242 nan 8.190 nan 0.000 0.447 256 P HA -0.165 nan 4.420 nan 0.000 0.215 256 P C 1.351 178.267 177.300 -0.640 0.000 1.157 256 P CA 1.791 64.592 63.100 -0.498 0.000 0.874 256 P CB -0.124 31.173 31.700 -0.671 0.000 0.790 257 F N -2.383 117.468 119.950 -0.164 0.000 2.727 257 F HA 0.368 4.895 4.527 0.000 0.000 0.302 257 F C 1.322 177.012 175.800 -0.183 0.000 1.097 257 F CA 0.259 58.118 58.000 -0.235 0.000 1.330 257 F CB -0.423 38.491 39.000 -0.142 0.000 1.084 257 F HN -0.095 nan 8.300 nan 0.000 0.578 258 G N 1.974 110.776 108.800 0.004 0.000 2.385 258 G HA2 -0.208 3.752 3.960 0.000 0.000 0.294 258 G HA3 -0.208 3.752 3.960 0.000 0.000 0.294 258 G C -0.838 174.128 174.900 0.110 0.000 1.070 258 G CA -0.394 44.740 45.100 0.057 0.000 1.172 258 G HN 0.122 nan 8.290 nan 0.000 0.516 259 L N 0.307 121.560 121.223 0.050 0.000 2.333 259 L HA 0.951 5.291 4.340 0.000 0.000 0.263 259 L C 0.746 177.553 176.870 -0.106 0.000 1.014 259 L CA -0.314 54.528 54.840 0.003 0.000 0.820 259 L CB 2.181 44.250 42.059 0.017 0.000 1.352 259 L HN 0.668 nan 8.230 nan 0.000 0.421 260 T N -2.651 111.730 114.554 -0.288 0.000 2.916 260 T HA 0.880 5.230 4.350 0.000 0.000 0.292 260 T C -0.310 174.034 174.700 -0.594 0.000 1.055 260 T CA -0.592 61.284 62.100 -0.374 0.000 1.009 260 T CB 1.806 70.493 68.868 -0.302 0.000 1.118 260 T HN 0.652 nan 8.240 nan 0.000 0.497 261 T N -1.102 113.242 114.554 -0.350 0.000 2.942 261 T HA 0.769 5.119 4.350 0.000 0.000 0.289 261 T C -0.212 174.413 174.700 -0.125 0.000 1.044 261 T CA -0.877 61.075 62.100 -0.248 0.000 1.023 261 T CB 1.558 70.367 68.868 -0.098 0.000 1.123 261 T HN 1.016 nan 8.240 nan 0.000 0.512 262 S N 1.453 117.162 115.700 0.015 0.000 2.548 262 S HA 0.660 5.130 4.470 0.000 0.000 0.286 262 S C -3.012 171.643 174.600 0.091 0.000 1.098 262 S CA -1.627 56.631 58.200 0.096 0.000 0.930 262 S CB 1.312 64.633 63.200 0.201 0.000 1.070 262 S HN 0.639 nan 8.310 nan 0.000 0.480 263 P HA 0.013 nan 4.420 nan 0.000 0.266 263 P C -0.705 176.652 177.300 0.096 0.000 1.193 263 P CA 0.119 63.268 63.100 0.082 0.000 0.770 263 P CB 0.108 31.840 31.700 0.054 0.000 0.836 264 H N 4.630 123.712 119.070 0.020 0.000 2.646 264 H HA 0.105 4.662 4.556 0.000 0.000 0.325 264 H C -1.096 174.179 175.328 -0.088 0.000 1.075 264 H CA -1.478 54.553 56.048 -0.027 0.000 1.421 264 H CB 1.102 30.858 29.762 -0.012 0.000 1.461 264 H HN 0.285 nan 8.280 nan 0.000 0.525 265 P HA -0.018 nan 4.420 nan 0.000 0.223 265 P C 0.151 177.354 177.300 -0.161 0.000 1.151 265 P CA 0.353 63.315 63.100 -0.231 0.000 0.787 265 P CB 0.328 31.838 31.700 -0.317 0.000 0.788 266 A N 0.252 123.011 122.820 -0.101 0.000 2.304 266 A HA 0.280 4.600 4.320 0.000 0.000 0.271 266 A C 0.330 177.945 177.584 0.052 0.000 1.091 266 A CA -0.413 51.620 52.037 -0.006 0.000 0.812 266 A CB 0.387 19.392 19.000 0.007 0.000 1.056 266 A HN -0.138 nan 8.150 nan 0.000 0.489 267 K N 1.758 122.167 120.400 0.014 0.000 2.155 267 K HA 0.335 4.655 4.320 0.000 0.000 0.240 267 K C -0.552 176.057 176.600 0.015 0.000 1.193 267 K CA 0.131 56.430 56.287 0.020 0.000 1.104 267 K CB -1.203 31.305 32.500 0.013 0.000 1.558 267 K HN 0.502 nan 8.250 nan 0.000 0.313 268 L N 3.499 124.734 121.223 0.019 0.000 2.325 268 L HA 0.492 4.833 4.340 0.000 0.000 0.279 268 L C -1.450 175.477 176.870 0.094 0.000 1.054 268 L CA -2.154 52.698 54.840 0.021 0.000 0.804 268 L CB 1.243 43.268 42.059 -0.057 0.000 1.200 268 L HN 0.375 nan 8.230 nan 0.000 0.436 269 P HA 0.166 nan 4.420 nan 0.000 0.274 269 P C -1.147 176.242 177.300 0.148 0.000 1.231 269 P CA -0.556 62.609 63.100 0.109 0.000 0.790 269 P CB 0.837 32.592 31.700 0.091 0.000 0.951 270 D N 0.043 120.501 120.400 0.097 0.000 2.357 270 D HA 0.172 4.812 4.640 0.000 0.000 0.242 270 D C -0.178 176.175 176.300 0.088 0.000 1.153 270 D CA 0.013 54.059 54.000 0.076 0.000 0.918 270 D CB 0.513 41.356 40.800 0.072 0.000 1.181 270 D HN 0.015 nan 8.370 nan 0.000 0.435 271 I N 1.234 121.862 120.570 0.097 0.000 2.362 271 I HA 0.491 4.661 4.170 0.000 0.000 0.289 271 I C 0.292 176.465 176.117 0.093 0.000 0.994 271 I CA -1.007 60.365 61.300 0.120 0.000 1.158 271 I CB 0.710 38.813 38.000 0.172 0.000 1.315 271 I HN 0.569 nan 8.210 nan 0.000 0.451 272 A N 7.241 130.077 122.820 0.027 0.000 2.409 272 A HA 0.699 5.019 4.320 0.000 0.000 0.262 272 A C -0.325 177.187 177.584 -0.119 0.000 1.113 272 A CA -0.221 51.791 52.037 -0.043 0.000 0.790 272 A CB 0.022 19.006 19.000 -0.027 0.000 1.046 272 A HN 0.654 nan 8.150 nan 0.000 0.496 273 I N 3.736 124.119 120.570 -0.311 0.000 2.355 273 I HA 0.288 4.458 4.170 0.000 0.000 0.288 273 I C -0.519 175.395 176.117 -0.337 0.000 0.999 273 I CA -0.597 60.463 61.300 -0.400 0.000 1.163 273 I CB 0.927 38.370 38.000 -0.928 0.000 1.316 273 I HN 0.577 nan 8.210 nan 0.000 0.454 274 N N 5.135 123.729 118.700 -0.178 0.000 2.384 274 N HA 0.438 5.178 4.740 0.000 0.000 0.301 274 N C -0.778 174.596 175.510 -0.227 0.000 1.133 274 N CA -0.683 52.208 53.050 -0.264 0.000 0.853 274 N CB 2.903 41.100 38.487 -0.482 0.000 1.241 274 N HN 0.336 nan 8.380 nan 0.000 0.502 275 L N 1.659 122.741 121.223 -0.235 0.000 2.305 275 L HA 0.521 4.861 4.340 0.000 0.000 0.281 275 L C -1.306 175.496 176.870 -0.114 0.000 1.085 275 L CA 0.039 54.806 54.840 -0.122 0.000 0.813 275 L CB -0.198 41.833 42.059 -0.048 0.000 1.157 275 L HN 0.361 nan 8.230 nan 0.000 0.436 276 F N 4.272 124.293 119.950 0.118 0.000 2.532 276 F HA 0.653 5.180 4.527 0.000 0.000 0.321 276 F C -0.773 175.257 175.800 0.384 0.000 1.089 276 F CA -0.171 57.907 58.000 0.130 0.000 0.926 276 F CB 1.482 40.466 39.000 -0.027 0.000 1.168 276 F HN 0.630 nan 8.300 nan 0.000 0.459 277 W N 2.098 123.610 121.300 0.353 0.000 3.167 277 W HA 0.484 5.144 4.660 0.000 0.000 0.324 277 W C -1.519 175.222 176.519 0.370 0.000 1.230 277 W CA -0.989 56.550 57.345 0.325 0.000 1.184 277 W CB 0.447 30.043 29.460 0.227 0.000 1.414 277 W HN 0.466 nan 8.180 nan 0.000 0.551 278 H N 2.064 121.347 119.070 0.356 0.000 2.732 278 H HA 0.259 4.815 4.556 0.000 0.000 0.351 278 H C 1.318 176.707 175.328 0.100 0.000 1.090 278 H CA 1.320 57.349 56.048 -0.031 0.000 1.431 278 H CB 2.069 31.837 29.762 0.011 0.000 1.447 278 H HN 0.812 nan 8.280 nan 0.000 0.582 279 A N 5.596 128.356 122.820 -0.100 0.000 1.927 279 A HA -0.242 4.078 4.320 0.000 0.000 0.220 279 A C 2.354 180.114 177.584 0.293 0.000 1.185 279 A CA 1.933 54.016 52.037 0.077 0.000 0.639 279 A CB -0.395 18.464 19.000 -0.236 0.000 0.820 279 A HN 0.831 nan 8.150 nan 0.000 0.451 280 K N -1.829 118.711 120.400 0.233 0.000 2.160 280 K HA -0.190 4.130 4.320 0.000 0.000 0.206 280 K C 0.963 177.387 176.600 -0.292 0.000 1.047 280 K CA 1.865 58.046 56.287 -0.177 0.000 0.930 280 K CB -0.294 31.853 32.500 -0.589 0.000 0.720 280 K HN 0.743 nan 8.250 nan 0.000 0.450 281 Y N -0.035 120.417 120.300 0.254 0.000 2.524 281 Y HA 0.104 4.654 4.550 0.000 0.000 0.266 281 Y C 1.570 177.648 175.900 0.297 0.000 1.180 281 Y CA -0.359 57.882 58.100 0.236 0.000 1.244 281 Y CB -0.356 38.234 38.460 0.218 0.000 1.125 281 Y HN 0.146 nan 8.280 nan 0.000 0.524 282 N N 1.061 120.068 118.700 0.513 0.000 2.137 282 N HA -0.189 4.551 4.740 0.000 0.000 0.190 282 N C 1.272 176.893 175.510 0.185 0.000 1.017 282 N CA 1.077 54.426 53.050 0.499 0.000 0.859 282 N CB 0.160 38.964 38.487 0.528 0.000 1.002 282 N HN 0.290 nan 8.380 nan 0.000 0.428 283 R N 0.441 121.021 120.500 0.135 0.000 2.472 283 R HA 0.068 4.408 4.340 0.000 0.000 0.279 283 R C -0.612 175.724 176.300 0.061 0.000 0.953 283 R CA -0.290 55.849 56.100 0.065 0.000 1.088 283 R CB -0.117 30.213 30.300 0.051 0.000 1.197 283 R HN 0.194 nan 8.270 nan 0.000 0.536 284 D N 2.231 122.689 120.400 0.097 0.000 2.434 284 D HA 0.032 4.672 4.640 0.000 0.000 0.252 284 D C -1.571 174.759 176.300 0.049 0.000 1.185 284 D CA -1.774 52.290 54.000 0.107 0.000 0.886 284 D CB 1.477 42.415 40.800 0.230 0.000 1.148 284 D HN -0.114 nan 8.370 nan 0.000 0.483 285 P HA -0.049 nan 4.420 nan 0.000 0.218 285 P C 1.232 178.418 177.300 -0.190 0.000 1.148 285 P CA 1.281 64.392 63.100 0.019 0.000 0.822 285 P CB 0.182 31.958 31.700 0.127 0.000 0.784 286 G N -0.677 107.904 108.800 -0.365 0.000 2.396 286 G HA2 -0.237 3.723 3.960 0.000 0.000 0.214 286 G HA3 -0.237 3.723 3.960 0.000 0.000 0.214 286 G C 1.662 176.435 174.900 -0.212 0.000 1.166 286 G CA 0.362 44.907 45.100 -0.925 0.000 0.793 286 G HN 0.246 nan 8.290 nan 0.000 0.533 287 N N 0.408 119.115 118.700 0.013 0.000 2.043 287 N HA -0.117 4.623 4.740 0.000 0.000 0.193 287 N C 2.388 177.804 175.510 -0.156 0.000 1.037 287 N CA 1.441 54.495 53.050 0.007 0.000 0.851 287 N CB -0.232 38.289 38.487 0.057 0.000 1.027 287 N HN 0.271 nan 8.380 nan 0.000 0.422 288 M N -0.999 118.511 119.600 -0.150 0.000 2.106 288 M HA -0.211 4.270 4.480 0.000 0.000 0.259 288 M C 2.080 178.303 176.300 -0.128 0.000 1.068 288 M CA 1.710 56.900 55.300 -0.185 0.000 1.100 288 M CB -0.478 32.066 32.600 -0.093 0.000 1.351 288 M HN 0.357 nan 8.290 nan 0.000 0.404 289 W N 0.718 121.858 121.300 -0.267 0.000 2.381 289 W HA -0.145 4.515 4.660 0.000 0.000 0.301 289 W C 1.861 178.260 176.519 -0.201 0.000 1.205 289 W CA 1.144 58.373 57.345 -0.193 0.000 1.285 289 W CB -0.095 29.270 29.460 -0.159 0.000 1.133 289 W HN 0.064 nan 8.180 nan 0.000 0.521 290 L N 0.635 121.681 121.223 -0.296 0.000 2.072 290 L HA -0.104 4.236 4.340 0.000 0.000 0.205 290 L C 2.627 179.334 176.870 -0.272 0.000 1.079 290 L CA 1.491 56.041 54.840 -0.483 0.000 0.752 290 L CB -0.654 41.135 42.059 -0.451 0.000 0.906 290 L HN -0.030 nan 8.230 nan 0.000 0.436 291 R N -0.503 119.820 120.500 -0.293 0.000 2.113 291 R HA -0.281 4.059 4.340 0.000 0.000 0.244 291 R C 2.263 178.423 176.300 -0.233 0.000 1.142 291 R CA 2.057 57.970 56.100 -0.313 0.000 0.953 291 R CB -0.189 29.785 30.300 -0.543 0.000 0.860 291 R HN 0.250 nan 8.270 nan 0.000 0.438 292 Q N 0.487 120.111 119.800 -0.294 0.000 2.172 292 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 292 Q C 1.863 177.683 176.000 -0.300 0.000 0.964 292 Q CA 1.308 56.954 55.803 -0.262 0.000 0.855 292 Q CB -0.235 28.357 28.738 -0.244 0.000 0.918 292 Q HN 0.384 nan 8.270 nan 0.000 0.444 293 L N -0.786 120.163 121.223 -0.457 0.000 2.083 293 L HA -0.146 4.194 4.340 0.000 0.000 0.209 293 L C 1.777 178.432 176.870 -0.359 0.000 1.083 293 L CA 1.171 55.707 54.840 -0.507 0.000 0.752 293 L CB -0.262 41.331 42.059 -0.776 0.000 0.899 293 L HN 0.256 nan 8.230 nan 0.000 0.433 294 F N -0.937 118.844 119.950 -0.282 0.000 2.146 294 F HA -0.202 4.325 4.527 0.000 0.000 0.298 294 F C 2.364 178.147 175.800 -0.028 0.000 1.096 294 F CA 1.320 59.283 58.000 -0.061 0.000 1.275 294 F CB -0.470 38.505 39.000 -0.041 0.000 1.008 294 F HN -0.200 nan 8.300 nan 0.000 0.480 295 V N -0.079 119.885 119.914 0.084 0.000 2.295 295 V HA -0.318 3.802 4.120 0.000 0.000 0.246 295 V C 2.360 178.429 176.094 -0.042 0.000 1.049 295 V CA 2.257 64.579 62.300 0.037 0.000 1.024 295 V CB -0.593 31.213 31.823 -0.029 0.000 0.648 295 V HN 0.360 nan 8.190 nan 0.000 0.447 296 E N -0.088 120.026 120.200 -0.143 0.000 2.058 296 E HA -0.228 4.122 4.350 0.000 0.000 0.194 296 E C 2.122 178.574 176.600 -0.246 0.000 0.997 296 E CA 1.588 57.879 56.400 -0.182 0.000 0.801 296 E CB -0.088 29.480 29.700 -0.220 0.000 0.746 296 E HN 0.590 nan 8.360 nan 0.000 0.450 297 L N -1.073 119.874 121.223 -0.460 0.000 2.307 297 L HA 0.040 4.380 4.340 0.000 0.000 0.211 297 L C 1.472 177.953 176.870 -0.648 0.000 1.099 297 L CA 0.480 54.869 54.840 -0.753 0.000 0.816 297 L CB 0.083 41.292 42.059 -1.416 0.000 0.952 297 L HN 0.140 nan 8.230 nan 0.000 0.455 298 F N -2.415 117.594 119.950 0.097 0.000 2.784 298 F HA 0.195 4.722 4.527 0.000 0.000 0.323 298 F C 1.364 177.361 175.800 0.327 0.000 1.085 298 F CA -0.451 57.723 58.000 0.289 0.000 1.196 298 F CB 0.474 39.791 39.000 0.529 0.000 1.053 298 F HN -0.237 nan 8.300 nan 0.000 0.578 299 S N 2.099 117.992 115.700 0.320 0.000 2.510 299 S HA 0.019 4.489 4.470 0.000 0.000 0.279 299 S C 0.690 175.414 174.600 0.208 0.000 1.284 299 S CA -0.365 57.985 58.200 0.251 0.000 1.059 299 S CB 0.249 63.530 63.200 0.135 0.000 0.901 299 S HN 0.548 nan 8.310 nan 0.000 0.491 300 E N 4.331 124.665 120.200 0.223 0.000 2.499 300 E HA 0.376 4.726 4.350 0.000 0.000 0.207 300 E C 1.064 177.745 176.600 0.135 0.000 1.034 300 E CA -0.133 56.365 56.400 0.162 0.000 1.098 300 E CB 0.078 29.870 29.700 0.155 0.000 1.148 300 E HN 0.609 nan 8.360 nan 0.000 0.447 301 A N 0.691 123.592 122.820 0.136 0.000 1.898 301 A HA -0.113 4.207 4.320 0.000 0.000 0.216 301 A C 1.258 178.939 177.584 0.161 0.000 1.181 301 A CA 1.052 53.166 52.037 0.128 0.000 0.620 301 A CB -0.408 18.656 19.000 0.107 0.000 0.819 301 A HN 0.560 nan 8.150 nan 0.000 0.442 302 H N 0.000 119.088 119.070 0.031 0.000 2.539 302 H HA 0.000 4.556 4.556 0.000 0.000 0.296 302 H CA 0.000 56.059 56.048 0.018 0.000 1.023 302 H CB 0.000 29.768 29.762 0.010 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496