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 2uye_1_A DATA FIRST_RESID 88 DATA SEQUENCE DSFDPFASTR TFNLAMTDIG EMSVMPPLME ALAQRAPHIQ ISTLRPNAGN DATA SEQUENCE LKEDMESGAV DLALGLLPEL QTGFFQRRLF RHRYVCMFRK DHPSAKSPMS DATA SEQUENCE LKQFSELEHV GVVALNTGHG EVDGLLERAG IKRRMRLVVP HFIAIGPILH DATA SEQUENCE STDLIATVPQ RFAVRCEVPF GLTTSPHPAK LPDIAINLFW HAKYNRDPGN DATA SEQUENCE MWLRQLFVEL FSEAH 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 88 D HA 0.000 nan 4.640 nan 0.000 0.175 88 D C 0.000 176.350 176.300 0.084 0.000 2.045 88 D CA 0.000 54.041 54.000 0.068 0.000 0.868 88 D CB 0.000 40.840 40.800 0.067 0.000 0.688 89 S N -0.852 114.912 115.700 0.107 0.000 2.656 89 S HA 0.736 5.206 4.470 0.000 0.000 0.273 89 S C -1.767 172.960 174.600 0.211 0.000 1.168 89 S CA -0.760 57.520 58.200 0.133 0.000 0.817 89 S CB 1.969 65.219 63.200 0.082 0.000 1.146 89 S HN 0.594 nan 8.310 nan 0.000 0.475 90 F N 1.252 121.207 119.950 0.009 0.000 2.605 90 F HA 0.541 5.068 4.527 0.000 0.000 0.320 90 F C -1.928 173.822 175.800 -0.082 0.000 1.159 90 F CA -0.428 57.559 58.000 -0.022 0.000 0.999 90 F CB 1.798 40.804 39.000 0.010 0.000 1.258 90 F HN 0.762 nan 8.300 nan 0.000 0.464 91 D N 8.039 127.993 120.400 -0.743 0.000 2.427 91 D HA 0.447 5.088 4.640 0.000 0.000 0.226 91 D C -2.116 173.588 176.300 -0.993 0.000 1.076 91 D CA -2.518 51.102 54.000 -0.632 0.000 0.849 91 D CB 2.132 42.743 40.800 -0.315 0.000 1.052 91 D HN 0.207 nan 8.370 nan 0.000 0.515 92 P HA -0.036 nan 4.420 nan 0.000 0.217 92 P C 1.203 178.309 177.300 -0.322 0.000 1.151 92 P CA 0.424 63.044 63.100 -0.800 0.000 0.828 92 P CB 0.066 31.270 31.700 -0.828 0.000 0.788 93 F N -0.107 119.687 119.950 -0.261 0.000 2.604 93 F HA 0.114 4.642 4.527 0.000 0.000 0.298 93 F C 1.766 177.566 175.800 0.001 0.000 1.131 93 F CA 0.883 58.828 58.000 -0.091 0.000 1.457 93 F CB -0.089 38.879 39.000 -0.053 0.000 1.095 93 F HN -0.096 nan 8.300 nan 0.000 0.574 94 A N -1.705 121.079 122.820 -0.061 0.000 2.498 94 A HA 0.238 4.558 4.320 0.000 0.000 0.238 94 A C 0.997 178.492 177.584 -0.148 0.000 1.225 94 A CA 0.122 52.111 52.037 -0.079 0.000 0.978 94 A CB -0.482 18.474 19.000 -0.075 0.000 1.142 94 A HN 0.084 nan 8.150 nan 0.000 0.552 95 S N -0.294 115.261 115.700 -0.243 0.000 2.563 95 S HA 0.256 4.726 4.470 0.000 0.000 0.284 95 S C 0.883 175.465 174.600 -0.030 0.000 1.331 95 S CA 1.032 59.110 58.200 -0.204 0.000 1.047 95 S CB 0.561 63.557 63.200 -0.339 0.000 0.859 95 S HN 0.302 nan 8.310 nan 0.000 0.514 96 T N 3.386 117.934 114.554 -0.010 0.000 3.111 96 T HA 0.230 4.580 4.350 0.000 0.000 0.284 96 T C 0.532 175.244 174.700 0.019 0.000 0.983 96 T CA -0.383 61.726 62.100 0.015 0.000 0.900 96 T CB -0.004 68.848 68.868 -0.026 0.000 1.132 96 T HN 0.600 nan 8.240 nan 0.000 0.531 97 R N 1.800 122.312 120.500 0.019 0.000 2.623 97 R HA 0.183 4.523 4.340 0.000 0.000 0.271 97 R C -0.643 175.602 176.300 -0.093 0.000 1.043 97 R CA 0.578 56.622 56.100 -0.094 0.000 1.083 97 R CB 0.360 30.535 30.300 -0.209 0.000 0.974 97 R HN 0.057 nan 8.270 nan 0.000 0.436 98 T N 5.032 119.499 114.554 -0.145 0.000 2.767 98 T HA 0.316 4.666 4.350 0.000 0.000 0.288 98 T C -0.749 173.847 174.700 -0.174 0.000 0.963 98 T CA -0.107 61.963 62.100 -0.050 0.000 1.019 98 T CB 0.250 69.112 68.868 -0.010 0.000 0.923 98 T HN 0.284 nan 8.240 nan 0.000 0.468 99 F N 2.534 122.550 119.950 0.109 0.000 2.443 99 F HA 0.450 4.977 4.527 0.000 0.000 0.335 99 F C 0.798 176.648 175.800 0.084 0.000 1.104 99 F CA -0.962 57.097 58.000 0.098 0.000 1.013 99 F CB 1.278 40.363 39.000 0.142 0.000 1.136 99 F HN 0.418 nan 8.300 nan 0.000 0.470 100 N N 3.145 121.980 118.700 0.225 0.000 2.392 100 N HA 0.640 5.380 4.740 0.000 0.000 0.283 100 N C -1.618 173.976 175.510 0.140 0.000 1.003 100 N CA -0.459 52.679 53.050 0.146 0.000 0.892 100 N CB 1.241 39.774 38.487 0.077 0.000 1.193 100 N HN 0.394 nan 8.380 nan 0.000 0.487 101 L N 1.670 122.972 121.223 0.132 0.000 2.376 101 L HA 0.732 5.072 4.340 0.000 0.000 0.275 101 L C -0.367 176.557 176.870 0.090 0.000 0.987 101 L CA -1.137 53.772 54.840 0.115 0.000 0.828 101 L CB 1.821 43.980 42.059 0.167 0.000 1.249 101 L HN 0.462 nan 8.230 nan 0.000 0.409 102 A N 5.005 127.864 122.820 0.064 0.000 2.309 102 A HA 0.887 5.207 4.320 0.000 0.000 0.298 102 A C -0.453 177.163 177.584 0.054 0.000 1.165 102 A CA -0.261 51.805 52.037 0.048 0.000 0.821 102 A CB 1.277 20.290 19.000 0.021 0.000 1.102 102 A HN 0.835 nan 8.150 nan 0.000 0.500 103 M N 2.179 121.814 119.600 0.059 0.000 2.415 103 M HA 0.249 4.729 4.480 0.000 0.000 0.292 103 M C 0.090 176.435 176.300 0.075 0.000 1.107 103 M CA -0.300 55.049 55.300 0.081 0.000 0.927 103 M CB 1.972 34.634 32.600 0.103 0.000 1.808 103 M HN 0.978 nan 8.290 nan 0.000 0.509 104 T N -1.164 113.446 114.554 0.093 0.000 2.698 104 T HA 0.179 4.530 4.350 0.000 0.000 0.295 104 T C 0.860 175.620 174.700 0.098 0.000 1.007 104 T CA 0.446 62.609 62.100 0.104 0.000 0.980 104 T CB 0.332 69.293 68.868 0.155 0.000 1.036 104 T HN 0.754 nan 8.240 nan 0.000 0.526 105 D N 0.211 120.673 120.400 0.104 0.000 2.178 105 D HA -0.135 4.505 4.640 0.000 0.000 0.202 105 D C 2.015 178.361 176.300 0.076 0.000 0.974 105 D CA 0.744 54.800 54.000 0.092 0.000 0.841 105 D CB -0.385 40.481 40.800 0.110 0.000 0.953 105 D HN 0.429 nan 8.370 nan 0.000 0.478 106 I N 1.608 122.192 120.570 0.022 0.000 2.179 106 I HA -0.095 4.075 4.170 0.000 0.000 0.242 106 I C 2.717 178.872 176.117 0.063 0.000 1.088 106 I CA 1.412 62.680 61.300 -0.053 0.000 1.357 106 I CB -1.627 36.228 38.000 -0.241 0.000 1.051 106 I HN 0.178 nan 8.210 nan 0.000 0.409 107 G N 0.457 109.332 108.800 0.125 0.000 2.491 107 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 107 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 107 G C 1.649 176.593 174.900 0.073 0.000 1.180 107 G CA 1.063 46.239 45.100 0.127 0.000 0.774 107 G HN 0.459 nan 8.290 nan 0.000 0.562 108 E N -0.572 119.675 120.200 0.079 0.000 2.077 108 E HA -0.099 4.251 4.350 0.000 0.000 0.193 108 E C 2.380 179.012 176.600 0.054 0.000 0.989 108 E CA 0.929 57.370 56.400 0.070 0.000 0.800 108 E CB -0.205 29.539 29.700 0.073 0.000 0.746 108 E HN 0.460 nan 8.360 nan 0.000 0.452 109 M N 0.251 119.890 119.600 0.065 0.000 2.254 109 M HA -0.120 4.360 4.480 0.000 0.000 0.265 109 M C 2.130 178.442 176.300 0.020 0.000 1.066 109 M CA 1.720 57.058 55.300 0.063 0.000 1.123 109 M CB 0.029 32.700 32.600 0.119 0.000 1.388 109 M HN 0.161 nan 8.290 nan 0.000 0.425 110 S N -1.011 114.686 115.700 -0.005 0.000 2.421 110 S HA -0.005 4.465 4.470 0.000 0.000 0.224 110 S C 1.504 176.032 174.600 -0.120 0.000 1.035 110 S CA 0.671 58.832 58.200 -0.065 0.000 0.953 110 S CB -0.617 62.524 63.200 -0.099 0.000 0.810 110 S HN 0.354 nan 8.310 nan 0.000 0.497 111 V N 1.794 121.602 119.914 -0.177 0.000 2.535 111 V HA 0.059 4.179 4.120 0.000 0.000 0.246 111 V C 2.602 178.671 176.094 -0.041 0.000 1.045 111 V CA 1.032 63.132 62.300 -0.332 0.000 1.058 111 V CB -0.755 30.676 31.823 -0.654 0.000 0.689 111 V HN 0.354 nan 8.190 nan 0.000 0.461 112 M N -0.113 119.490 119.600 0.004 0.000 2.132 112 M HA -0.013 4.467 4.480 0.000 0.000 0.263 112 M C 0.070 176.397 176.300 0.044 0.000 1.065 112 M CA 1.627 56.953 55.300 0.043 0.000 1.122 112 M CB -2.482 30.151 32.600 0.056 0.000 1.365 112 M HN 0.265 nan 8.290 nan 0.000 0.411 113 P HA -0.117 nan 4.420 nan 0.000 0.213 113 P C -1.253 176.064 177.300 0.029 0.000 1.170 113 P CA 1.779 64.894 63.100 0.026 0.000 0.902 113 P CB -1.563 30.144 31.700 0.012 0.000 0.789 114 P HA -0.092 nan 4.420 nan 0.000 0.221 114 P C 1.677 178.970 177.300 -0.011 0.000 1.150 114 P CA 0.883 63.998 63.100 0.027 0.000 0.800 114 P CB -0.300 31.443 31.700 0.072 0.000 0.787 115 L N -0.727 120.528 121.223 0.053 0.000 2.005 115 L HA -0.077 4.263 4.340 0.000 0.000 0.207 115 L C 2.349 179.205 176.870 -0.024 0.000 1.072 115 L CA 2.062 56.883 54.840 -0.032 0.000 0.744 115 L CB -1.217 40.827 42.059 -0.025 0.000 0.895 115 L HN -0.198 nan 8.230 nan 0.000 0.433 116 M N -0.629 118.980 119.600 0.014 0.000 2.213 116 M HA -0.189 4.291 4.480 0.000 0.000 0.263 116 M C 2.194 178.500 176.300 0.010 0.000 1.062 116 M CA 1.465 56.779 55.300 0.024 0.000 1.105 116 M CB -1.336 31.283 32.600 0.032 0.000 1.385 116 M HN 0.454 nan 8.290 nan 0.000 0.417 117 E N 0.322 120.520 120.200 -0.003 0.000 2.038 117 E HA -0.173 4.177 4.350 0.000 0.000 0.195 117 E C 2.021 178.612 176.600 -0.016 0.000 1.000 117 E CA 1.562 57.955 56.400 -0.012 0.000 0.803 117 E CB 0.058 29.745 29.700 -0.020 0.000 0.750 117 E HN 0.424 nan 8.360 nan 0.000 0.448 118 A N 1.068 123.865 122.820 -0.040 0.000 1.883 118 A HA -0.181 4.139 4.320 0.000 0.000 0.217 118 A C 2.236 179.834 177.584 0.022 0.000 1.186 118 A CA 1.461 53.474 52.037 -0.039 0.000 0.624 118 A CB -0.830 18.099 19.000 -0.118 0.000 0.822 118 A HN 0.343 nan 8.150 nan 0.000 0.444 119 L N -0.721 120.524 121.223 0.037 0.000 2.191 119 L HA -0.200 4.140 4.340 0.000 0.000 0.212 119 L C 3.011 179.918 176.870 0.061 0.000 1.103 119 L CA 0.737 55.639 54.840 0.103 0.000 0.769 119 L CB -0.604 41.525 42.059 0.118 0.000 0.908 119 L HN 0.464 nan 8.230 nan 0.000 0.438 120 A N 0.013 122.849 122.820 0.027 0.000 1.940 120 A HA -0.228 4.092 4.320 0.000 0.000 0.219 120 A C 2.305 179.891 177.584 0.004 0.000 1.176 120 A CA 1.660 53.695 52.037 -0.003 0.000 0.631 120 A CB -0.245 18.755 19.000 -0.000 0.000 0.814 120 A HN 0.518 nan 8.150 nan 0.000 0.446 121 Q N -0.717 119.117 119.800 0.057 0.000 2.107 121 Q HA 0.008 4.348 4.340 0.000 0.000 0.195 121 Q C 2.129 178.265 176.000 0.227 0.000 0.964 121 Q CA 0.922 56.800 55.803 0.125 0.000 0.833 121 Q CB -0.363 28.436 28.738 0.102 0.000 0.910 121 Q HN 0.702 nan 8.270 nan 0.000 0.465 122 R N 0.861 121.493 120.500 0.219 0.000 2.119 122 R HA 0.183 4.523 4.340 0.000 0.000 0.222 122 R C 0.606 177.087 176.300 0.302 0.000 1.088 122 R CA 1.043 57.344 56.100 0.335 0.000 0.984 122 R CB 0.244 30.778 30.300 0.389 0.000 0.884 122 R HN 0.099 nan 8.270 nan 0.000 0.447 123 A N 1.196 124.109 122.820 0.154 0.000 3.300 123 A HA 0.350 4.671 4.320 0.000 0.000 0.300 123 A C -2.293 175.211 177.584 -0.133 0.000 1.099 123 A CA -1.053 50.995 52.037 0.018 0.000 0.846 123 A CB 0.852 19.971 19.000 0.198 0.000 1.255 123 A HN -0.089 nan 8.150 nan 0.000 0.519 124 P HA -0.076 nan 4.420 nan 0.000 0.230 124 P C 0.646 177.559 177.300 -0.644 0.000 1.158 124 P CA 1.255 64.011 63.100 -0.573 0.000 0.769 124 P CB 0.076 31.235 31.700 -0.902 0.000 0.807 125 H N -1.954 117.033 119.070 -0.138 0.000 2.986 125 H HA 0.229 4.786 4.556 0.000 0.000 0.267 125 H C 1.222 176.542 175.328 -0.014 0.000 1.072 125 H CA -0.371 55.624 56.048 -0.087 0.000 1.202 125 H CB 0.386 30.071 29.762 -0.128 0.000 1.535 125 H HN 0.218 nan 8.280 nan 0.000 0.522 126 I N 0.130 120.767 120.570 0.111 0.000 3.079 126 I HA 0.232 4.402 4.170 0.000 0.000 0.295 126 I C -0.248 175.969 176.117 0.166 0.000 1.094 126 I CA -0.509 60.903 61.300 0.187 0.000 1.295 126 I CB 0.875 39.092 38.000 0.361 0.000 1.443 126 I HN -0.146 nan 8.210 nan 0.000 0.607 127 Q N 3.154 123.063 119.800 0.181 0.000 2.345 127 Q HA 0.632 4.972 4.340 0.000 0.000 0.268 127 Q C -1.192 174.940 176.000 0.219 0.000 1.054 127 Q CA -0.906 54.989 55.803 0.154 0.000 0.835 127 Q CB 2.890 31.687 28.738 0.098 0.000 1.339 127 Q HN 0.493 nan 8.270 nan 0.000 0.447 128 I N 1.620 122.302 120.570 0.187 0.000 2.509 128 I HA 0.411 4.581 4.170 0.000 0.000 0.293 128 I C -0.272 175.934 176.117 0.149 0.000 1.020 128 I CA -0.439 60.986 61.300 0.208 0.000 1.088 128 I CB 1.643 39.762 38.000 0.197 0.000 1.267 128 I HN 0.679 nan 8.210 nan 0.000 0.430 129 S N 3.721 119.510 115.700 0.147 0.000 2.549 129 S HA 0.875 5.345 4.470 0.000 0.000 0.280 129 S C -0.462 174.206 174.600 0.114 0.000 1.109 129 S CA -0.445 57.821 58.200 0.110 0.000 0.905 129 S CB 2.413 65.662 63.200 0.083 0.000 1.081 129 S HN 0.723 nan 8.310 nan 0.000 0.477 130 T N 0.631 115.241 114.554 0.094 0.000 2.930 130 T HA 0.844 5.194 4.350 0.000 0.000 0.290 130 T C -0.693 174.046 174.700 0.065 0.000 1.052 130 T CA -0.829 61.325 62.100 0.091 0.000 1.017 130 T CB 1.267 70.193 68.868 0.096 0.000 1.137 130 T HN 1.382 nan 8.240 nan 0.000 0.511 131 L N -1.705 119.552 121.223 0.058 0.000 2.600 131 L HA 0.728 5.068 4.340 0.000 0.000 0.257 131 L C -0.915 175.975 176.870 0.033 0.000 1.048 131 L CA -1.331 53.533 54.840 0.039 0.000 0.869 131 L CB 0.822 42.901 42.059 0.033 0.000 1.482 131 L HN 0.656 nan 8.230 nan 0.000 0.408 132 R N 1.041 121.552 120.500 0.019 0.000 2.441 132 R HA 0.380 4.720 4.340 0.000 0.000 0.284 132 R C -1.762 174.542 176.300 0.007 0.000 1.070 132 R CA -1.771 54.338 56.100 0.014 0.000 1.047 132 R CB 0.666 30.967 30.300 0.002 0.000 1.016 132 R HN 0.469 nan 8.270 nan 0.000 0.477 133 P HA -0.071 nan 4.420 nan 0.000 0.216 133 P C 0.008 177.293 177.300 -0.026 0.000 1.153 133 P CA 1.146 64.229 63.100 -0.028 0.000 0.848 133 P CB 0.250 31.919 31.700 -0.052 0.000 0.787 134 N N 0.186 118.880 118.700 -0.010 0.000 3.243 134 N HA 0.215 4.955 4.740 0.000 0.000 0.310 134 N C -0.053 175.459 175.510 0.004 0.000 1.313 134 N CA 0.207 53.255 53.050 -0.003 0.000 1.204 134 N CB -0.154 38.341 38.487 0.014 0.000 1.483 134 N HN 0.058 nan 8.380 nan 0.000 0.553 135 A N -0.066 122.754 122.820 -0.001 0.000 3.105 135 A HA 0.488 4.808 4.320 0.000 0.000 0.297 135 A C 1.080 178.664 177.584 0.000 0.000 0.977 135 A CA -0.570 51.469 52.037 0.003 0.000 1.020 135 A CB -0.184 18.819 19.000 0.005 0.000 1.098 135 A HN 0.298 nan 8.150 nan 0.000 0.497 136 G N -0.003 108.795 108.800 -0.004 0.000 3.568 136 G HA2 0.278 4.238 3.960 0.000 0.000 0.233 136 G HA3 0.278 4.238 3.960 0.000 0.000 0.233 136 G C 0.877 175.774 174.900 -0.006 0.000 1.064 136 G CA 0.892 45.987 45.100 -0.008 0.000 0.931 136 G HN 2.350 nan 8.290 nan 0.000 0.493 137 N N -1.345 117.350 118.700 -0.009 0.000 2.862 137 N HA -0.093 4.647 4.740 0.000 0.000 0.246 137 N C 1.427 176.941 175.510 0.007 0.000 1.111 137 N CA 1.464 54.514 53.050 0.000 0.000 0.688 137 N CB -1.807 36.684 38.487 0.006 0.000 1.018 137 N HN 1.728 nan 8.380 nan 0.000 0.556 138 L N -0.214 121.003 121.223 -0.011 0.000 1.994 138 L HA -0.026 4.314 4.340 0.000 0.000 0.208 138 L C 2.411 179.310 176.870 0.048 0.000 1.071 138 L CA 2.903 57.738 54.840 -0.008 0.000 0.745 138 L CB -0.374 41.645 42.059 -0.067 0.000 0.892 138 L HN 0.632 nan 8.230 nan 0.000 0.431 139 K N -0.512 119.915 120.400 0.044 0.000 2.015 139 K HA -0.269 4.051 4.320 0.000 0.000 0.216 139 K C 2.109 178.852 176.600 0.240 0.000 1.052 139 K CA 2.173 58.603 56.287 0.238 0.000 0.937 139 K CB -0.385 32.218 32.500 0.171 0.000 0.719 139 K HN 0.476 nan 8.250 nan 0.000 0.446 140 E N 0.661 120.926 120.200 0.109 0.000 2.058 140 E HA -0.202 4.148 4.350 0.000 0.000 0.194 140 E C 1.689 178.310 176.600 0.034 0.000 0.997 140 E CA 1.488 57.921 56.400 0.055 0.000 0.801 140 E CB -0.023 29.695 29.700 0.032 0.000 0.746 140 E HN 0.268 nan 8.360 nan 0.000 0.450 141 D N -0.293 120.132 120.400 0.041 0.000 2.219 141 D HA -0.112 4.528 4.640 0.000 0.000 0.205 141 D C 1.867 178.181 176.300 0.024 0.000 0.970 141 D CA 0.839 54.853 54.000 0.024 0.000 0.851 141 D CB -0.067 40.746 40.800 0.023 0.000 0.943 141 D HN 0.233 nan 8.370 nan 0.000 0.488 142 M N 0.056 119.710 119.600 0.089 0.000 2.160 142 M HA -0.085 4.396 4.480 0.000 0.000 0.264 142 M C 2.146 178.426 176.300 -0.033 0.000 1.073 142 M CA 0.886 56.261 55.300 0.126 0.000 1.142 142 M CB -0.116 32.737 32.600 0.422 0.000 1.358 142 M HN -0.108 nan 8.290 nan 0.000 0.422 143 E N 0.852 120.938 120.200 -0.190 0.000 2.086 143 E HA -0.234 4.116 4.350 0.000 0.000 0.200 143 E C 1.846 178.330 176.600 -0.193 0.000 1.012 143 E CA 2.147 58.196 56.400 -0.585 0.000 0.812 143 E CB -0.089 29.401 29.700 -0.350 0.000 0.743 143 E HN 0.483 nan 8.360 nan 0.000 0.453 144 S N -1.381 114.280 115.700 -0.064 0.000 2.558 144 S HA 0.153 4.623 4.470 0.000 0.000 0.217 144 S C 1.470 176.095 174.600 0.042 0.000 0.975 144 S CA 1.023 59.228 58.200 0.008 0.000 0.912 144 S CB 0.212 63.410 63.200 -0.003 0.000 0.776 144 S HN 0.474 nan 8.310 nan 0.000 0.526 145 G N 0.514 109.278 108.800 -0.061 0.000 2.143 145 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 145 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 145 G C 0.933 175.739 174.900 -0.156 0.000 0.981 145 G CA 0.204 45.134 45.100 -0.283 0.000 0.665 145 G HN 1.176 nan 8.290 nan 0.000 0.528 146 A N -1.053 121.723 122.820 -0.072 0.000 1.929 146 A HA 0.493 4.813 4.320 0.000 0.000 0.216 146 A C 1.280 178.846 177.584 -0.029 0.000 1.176 146 A CA 1.839 53.854 52.037 -0.037 0.000 0.628 146 A CB 0.210 19.204 19.000 -0.011 0.000 0.816 146 A HN 1.116 nan 8.150 nan 0.000 0.444 147 V N 1.254 121.152 119.914 -0.027 0.000 2.384 147 V HA 0.176 4.296 4.120 0.000 0.000 0.287 147 V C -0.023 176.063 176.094 -0.012 0.000 1.020 147 V CA -0.585 61.720 62.300 0.008 0.000 0.850 147 V CB 1.483 33.330 31.823 0.040 0.000 0.987 147 V HN 0.442 nan 8.190 nan 0.000 0.436 148 D N 3.749 124.160 120.400 0.018 0.000 2.137 148 D HA 0.101 4.741 4.640 0.000 0.000 0.202 148 D C 0.264 176.627 176.300 0.105 0.000 0.970 148 D CA 1.348 55.366 54.000 0.031 0.000 0.837 148 D CB 0.684 41.589 40.800 0.176 0.000 0.981 148 D HN 0.308 nan 8.370 nan 0.000 0.475 149 L N -0.530 120.753 121.223 0.101 0.000 2.465 149 L HA 0.594 4.934 4.340 0.000 0.000 0.257 149 L C -1.160 175.756 176.870 0.076 0.000 0.988 149 L CA -0.931 53.963 54.840 0.090 0.000 0.827 149 L CB 2.542 44.539 42.059 -0.104 0.000 1.397 149 L HN -0.202 nan 8.230 nan 0.000 0.410 150 A N 2.049 124.945 122.820 0.128 0.000 2.386 150 A HA 0.864 5.184 4.320 0.000 0.000 0.311 150 A C -1.699 175.969 177.584 0.140 0.000 1.068 150 A CA -0.440 51.654 52.037 0.095 0.000 0.743 150 A CB 1.906 20.927 19.000 0.035 0.000 1.258 150 A HN 0.539 nan 8.150 nan 0.000 0.429 151 L N 2.079 123.354 121.223 0.086 0.000 2.349 151 L HA 0.857 5.197 4.340 0.000 0.000 0.278 151 L C 0.223 177.153 176.870 0.099 0.000 0.996 151 L CA 1.192 56.086 54.840 0.090 0.000 0.825 151 L CB 1.474 43.574 42.059 0.068 0.000 1.243 151 L HN 1.561 nan 8.230 nan 0.000 0.412 152 G N 3.493 112.368 108.800 0.126 0.000 2.368 152 G HA2 0.208 4.168 3.960 0.000 0.000 0.269 152 G HA3 0.208 4.168 3.960 0.000 0.000 0.269 152 G C -2.240 172.728 174.900 0.113 0.000 1.291 152 G CA -0.623 44.526 45.100 0.082 0.000 0.903 152 G HN 0.670 nan 8.290 nan 0.000 0.483 153 L N 0.788 122.036 121.223 0.041 0.000 2.277 153 L HA 0.807 5.147 4.340 0.000 0.000 0.284 153 L C -0.715 176.117 176.870 -0.063 0.000 1.028 153 L CA -0.469 54.390 54.840 0.032 0.000 0.835 153 L CB 0.540 42.599 42.059 -0.001 0.000 1.215 153 L HN 0.409 nan 8.230 nan 0.000 0.425 154 L N 8.121 129.251 121.223 -0.156 0.000 2.488 154 L HA 0.386 4.726 4.340 0.000 0.000 0.250 154 L C -1.449 175.200 176.870 -0.368 0.000 1.280 154 L CA -1.059 53.544 54.840 -0.395 0.000 0.929 154 L CB 1.226 42.798 42.059 -0.811 0.000 1.200 154 L HN 0.455 nan 8.230 nan 0.000 0.495 155 P HA -0.169 nan 4.420 nan 0.000 0.219 155 P C 1.117 178.322 177.300 -0.158 0.000 1.146 155 P CA 1.059 64.091 63.100 -0.114 0.000 0.808 155 P CB 0.424 32.080 31.700 -0.074 0.000 0.779 156 E N -0.535 119.533 120.200 -0.219 0.000 2.418 156 E HA 0.026 4.376 4.350 0.000 0.000 0.197 156 E C 1.160 177.573 176.600 -0.312 0.000 1.026 156 E CA 0.124 56.395 56.400 -0.215 0.000 0.862 156 E CB -0.653 28.934 29.700 -0.189 0.000 0.799 156 E HN 0.383 nan 8.360 nan 0.000 0.518 157 L N 1.722 122.648 121.223 -0.495 0.000 2.356 157 L HA 0.274 4.614 4.340 0.000 0.000 0.282 157 L C 0.917 177.626 176.870 -0.269 0.000 1.132 157 L CA 0.157 54.549 54.840 -0.747 0.000 0.923 157 L CB 0.233 41.545 42.059 -1.245 0.000 1.278 157 L HN 0.175 nan 8.230 nan 0.000 0.436 158 Q N 0.830 120.578 119.800 -0.086 0.000 2.489 158 Q HA 0.246 4.586 4.340 0.000 0.000 0.202 158 Q C 0.021 176.082 176.000 0.102 0.000 0.853 158 Q CA -0.466 55.355 55.803 0.031 0.000 0.539 158 Q CB 0.493 29.228 28.738 -0.006 0.000 3.308 158 Q HN 0.507 nan 8.270 nan 0.000 0.362 159 T N 0.465 115.052 114.554 0.055 0.000 2.908 159 T HA 0.294 4.645 4.350 0.000 0.000 0.301 159 T C 0.880 175.553 174.700 -0.044 0.000 1.019 159 T CA 0.839 62.926 62.100 -0.021 0.000 1.152 159 T CB 0.424 69.279 68.868 -0.021 0.000 0.966 159 T HN 0.836 nan 8.240 nan 0.000 0.540 160 G N 1.771 110.384 108.800 -0.311 0.000 2.195 160 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 160 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 160 G C -0.097 174.063 174.900 -1.232 0.000 0.984 160 G CA -0.498 44.174 45.100 -0.713 0.000 0.633 160 G HN 0.628 nan 8.290 nan 0.000 0.525 161 F N 0.159 119.741 119.950 -0.612 0.000 2.508 161 F HA 0.780 5.307 4.527 0.000 0.000 0.325 161 F C 0.306 175.622 175.800 -0.806 0.000 1.090 161 F CA -1.317 56.337 58.000 -0.576 0.000 0.945 161 F CB 1.327 40.208 39.000 -0.198 0.000 1.156 161 F HN -0.033 nan 8.300 nan 0.000 0.463 162 F N 1.350 120.938 119.950 -0.602 0.000 2.399 162 F HA 0.574 5.101 4.527 0.000 0.000 0.328 162 F C -0.036 175.078 175.800 -1.142 0.000 1.084 162 F CA -0.643 56.773 58.000 -0.974 0.000 1.053 162 F CB 1.543 39.697 39.000 -1.409 0.000 1.209 162 F HN 0.428 nan 8.300 nan 0.000 0.502 163 Q N 1.457 120.856 119.800 -0.669 0.000 2.416 163 Q HA 0.704 5.044 4.340 0.000 0.000 0.281 163 Q C -1.486 174.342 176.000 -0.286 0.000 1.067 163 Q CA -1.394 54.008 55.803 -0.669 0.000 0.809 163 Q CB 3.123 31.300 28.738 -0.934 0.000 1.418 163 Q HN 0.737 nan 8.270 nan 0.000 0.411 164 R N 1.057 121.469 120.500 -0.147 0.000 2.510 164 R HA 0.407 4.747 4.340 0.000 0.000 0.287 164 R C -1.504 174.732 176.300 -0.106 0.000 1.084 164 R CA -0.735 55.366 56.100 0.002 0.000 0.934 164 R CB 1.713 32.156 30.300 0.239 0.000 1.201 164 R HN 0.746 nan 8.270 nan 0.000 0.431 165 R N 4.335 124.769 120.500 -0.111 0.000 2.484 165 R HA 0.049 4.389 4.340 0.000 0.000 0.293 165 R C -0.052 176.180 176.300 -0.113 0.000 1.023 165 R CA 0.222 56.241 56.100 -0.136 0.000 1.037 165 R CB 0.454 30.699 30.300 -0.091 0.000 0.951 165 R HN 0.712 nan 8.270 nan 0.000 0.418 166 L N 4.740 125.828 121.223 -0.226 0.000 2.433 166 L HA 0.384 4.724 4.340 0.000 0.000 0.200 166 L C 0.376 177.224 176.870 -0.037 0.000 1.059 166 L CA 1.100 55.848 54.840 -0.154 0.000 0.835 166 L CB -1.058 40.858 42.059 -0.239 0.000 1.076 166 L HN 0.778 nan 8.230 nan 0.000 0.481 167 F N -1.209 118.727 119.950 -0.023 0.000 2.926 167 F HA 0.570 5.097 4.527 0.000 0.000 0.321 167 F C -0.671 175.067 175.800 -0.103 0.000 1.168 167 F CA -1.709 56.263 58.000 -0.046 0.000 0.890 167 F CB 0.884 39.863 39.000 -0.035 0.000 1.357 167 F HN -0.118 nan 8.300 nan 0.000 0.468 168 R N 0.135 120.763 120.500 0.213 0.000 2.854 168 R HA 0.520 4.860 4.340 0.000 0.000 0.271 168 R C -1.660 174.679 176.300 0.064 0.000 0.994 168 R CA -1.007 55.130 56.100 0.061 0.000 0.945 168 R CB 1.567 31.889 30.300 0.037 0.000 1.194 168 R HN 0.670 nan 8.270 nan 0.000 0.476 169 H N 1.446 120.586 119.070 0.117 0.000 2.690 169 H HA 0.243 4.799 4.556 0.000 0.000 0.314 169 H C -0.343 174.909 175.328 -0.126 0.000 1.069 169 H CA -0.254 55.773 56.048 -0.035 0.000 1.436 169 H CB 1.170 30.886 29.762 -0.075 0.000 1.462 169 H HN 0.373 nan 8.280 nan 0.000 0.511 170 R N 3.411 123.896 120.500 -0.026 0.000 2.387 170 R HA 0.240 4.580 4.340 0.000 0.000 0.314 170 R C -1.079 175.118 176.300 -0.171 0.000 0.958 170 R CA -0.662 55.412 56.100 -0.043 0.000 0.846 170 R CB 0.644 30.962 30.300 0.030 0.000 1.147 170 R HN 0.430 nan 8.270 nan 0.000 0.447 171 Y N 3.779 124.114 120.300 0.059 0.000 2.377 171 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 171 Y C 0.633 176.590 175.900 0.095 0.000 1.108 171 Y CA -0.023 58.092 58.100 0.024 0.000 1.308 171 Y CB 1.245 39.635 38.460 -0.117 0.000 1.216 171 Y HN 0.354 nan 8.280 nan 0.000 0.518 172 V N -0.572 119.510 119.914 0.280 0.000 3.155 172 V HA 0.678 4.798 4.120 0.000 0.000 0.313 172 V C -0.670 175.674 176.094 0.416 0.000 1.162 172 V CA -1.424 61.050 62.300 0.291 0.000 1.048 172 V CB 1.628 33.540 31.823 0.149 0.000 1.092 172 V HN 0.774 nan 8.190 nan 0.000 0.447 173 C N 2.207 121.699 119.300 0.319 0.000 2.355 173 C HA 0.823 5.283 4.460 0.000 0.000 0.332 173 C C -0.034 175.077 174.990 0.202 0.000 1.255 173 C CA -0.243 58.974 59.018 0.333 0.000 1.792 173 C CB 0.565 28.494 27.740 0.314 0.000 2.300 173 C HN 1.008 nan 8.230 nan 0.000 0.515 174 M N 4.065 123.779 119.600 0.190 0.000 2.530 174 M HA 0.852 5.332 4.480 0.000 0.000 0.307 174 M C -1.426 174.917 176.300 0.072 0.000 1.161 174 M CA -0.229 55.058 55.300 -0.021 0.000 0.903 174 M CB 1.497 34.135 32.600 0.063 0.000 1.711 174 M HN 0.805 nan 8.290 nan 0.000 0.451 175 F N 0.297 120.273 119.950 0.044 0.000 2.773 175 F HA 0.596 5.123 4.527 0.000 0.000 0.314 175 F C -1.186 174.661 175.800 0.079 0.000 1.160 175 F CA -1.450 56.569 58.000 0.031 0.000 0.920 175 F CB 0.710 39.640 39.000 -0.117 0.000 1.323 175 F HN 0.666 nan 8.300 nan 0.000 0.457 176 R N 1.427 122.140 120.500 0.355 0.000 2.643 176 R HA 0.286 4.626 4.340 0.000 0.000 0.270 176 R C 0.684 177.148 176.300 0.272 0.000 1.061 176 R CA -0.098 56.143 56.100 0.235 0.000 1.107 176 R CB 1.002 31.401 30.300 0.165 0.000 0.999 176 R HN 1.007 nan 8.270 nan 0.000 0.460 177 K N 1.017 121.509 120.400 0.153 0.000 2.147 177 K HA -0.138 4.182 4.320 0.000 0.000 0.205 177 K C -0.043 176.663 176.600 0.178 0.000 1.049 177 K CA 1.512 57.884 56.287 0.140 0.000 0.936 177 K CB 0.065 32.612 32.500 0.078 0.000 0.722 177 K HN 0.548 nan 8.250 nan 0.000 0.446 178 D N 1.090 121.576 120.400 0.142 0.000 2.587 178 D HA 0.024 4.664 4.640 0.000 0.000 0.233 178 D C -0.453 175.916 176.300 0.116 0.000 1.213 178 D CA -0.102 53.962 54.000 0.108 0.000 0.827 178 D CB -0.272 40.557 40.800 0.049 0.000 1.006 178 D HN 0.282 nan 8.370 nan 0.000 0.490 179 H N 2.309 121.438 119.070 0.098 0.000 3.038 179 H HA -0.021 4.535 4.556 0.000 0.000 0.338 179 H C -1.162 174.158 175.328 -0.012 0.000 1.041 179 H CA -0.493 55.582 56.048 0.044 0.000 1.394 179 H CB 1.495 31.288 29.762 0.051 0.000 1.357 179 H HN -0.011 nan 8.280 nan 0.000 0.600 180 P HA -0.110 nan 4.420 nan 0.000 0.220 180 P C 0.831 178.149 177.300 0.031 0.000 1.148 180 P CA 1.568 64.622 63.100 -0.078 0.000 0.803 180 P CB 0.476 32.075 31.700 -0.168 0.000 0.782 181 S N -2.829 112.977 115.700 0.177 0.000 2.617 181 S HA 0.392 4.862 4.470 0.000 0.000 0.278 181 S C 0.925 175.497 174.600 -0.047 0.000 1.082 181 S CA 0.031 58.276 58.200 0.074 0.000 1.228 181 S CB -0.471 62.754 63.200 0.040 0.000 1.130 181 S HN 0.188 nan 8.310 nan 0.000 0.621 182 A N 2.085 124.779 122.820 -0.211 0.000 2.488 182 A HA 0.603 4.923 4.320 0.000 0.000 0.249 182 A C -0.060 177.212 177.584 -0.520 0.000 1.083 182 A CA 0.021 51.592 52.037 -0.777 0.000 0.768 182 A CB 0.130 17.915 19.000 -2.024 0.000 1.017 182 A HN 0.528 nan 8.150 nan 0.000 0.496 183 K N 1.028 121.238 120.400 -0.317 0.000 2.328 183 K HA 0.597 4.917 4.320 0.000 0.000 0.246 183 K C -0.541 176.112 176.600 0.088 0.000 0.955 183 K CA -0.456 55.803 56.287 -0.047 0.000 0.817 183 K CB 2.089 34.573 32.500 -0.025 0.000 1.208 183 K HN 0.574 nan 8.250 nan 0.000 0.432 184 S N 2.157 117.963 115.700 0.178 0.000 2.478 184 S HA 0.503 4.973 4.470 0.000 0.000 0.312 184 S C -2.417 172.237 174.600 0.090 0.000 1.094 184 S CA -1.363 56.937 58.200 0.166 0.000 1.081 184 S CB 0.523 63.837 63.200 0.191 0.000 1.007 184 S HN 0.411 nan 8.310 nan 0.000 0.475 185 P HA 0.265 nan 4.420 nan 0.000 0.280 185 P C -0.655 176.678 177.300 0.055 0.000 1.244 185 P CA -0.548 62.592 63.100 0.067 0.000 0.784 185 P CB 0.597 32.324 31.700 0.046 0.000 0.913 186 M N 2.413 122.050 119.600 0.062 0.000 2.211 186 M HA 0.216 4.696 4.480 0.000 0.000 0.356 186 M C 0.307 176.616 176.300 0.015 0.000 1.216 186 M CA -0.222 55.099 55.300 0.034 0.000 1.134 186 M CB 0.775 33.410 32.600 0.058 0.000 1.564 186 M HN 0.540 nan 8.290 nan 0.000 0.463 187 S N 3.917 119.627 115.700 0.016 0.000 2.603 187 S HA 0.160 4.630 4.470 0.000 0.000 0.268 187 S C 0.742 175.368 174.600 0.045 0.000 1.317 187 S CA -0.935 57.276 58.200 0.019 0.000 1.012 187 S CB 1.154 64.366 63.200 0.020 0.000 0.926 187 S HN 0.843 nan 8.310 nan 0.000 0.539 188 L N 1.402 122.643 121.223 0.030 0.000 2.127 188 L HA -0.036 4.304 4.340 0.000 0.000 0.211 188 L C 2.488 179.439 176.870 0.134 0.000 1.089 188 L CA 1.839 56.719 54.840 0.066 0.000 0.757 188 L CB -1.106 40.967 42.059 0.024 0.000 0.899 188 L HN 0.986 nan 8.230 nan 0.000 0.434 189 K N -0.969 119.479 120.400 0.080 0.000 1.985 189 K HA -0.263 4.057 4.320 0.000 0.000 0.210 189 K C 2.184 178.827 176.600 0.070 0.000 1.047 189 K CA 1.895 58.222 56.287 0.067 0.000 0.932 189 K CB -0.219 32.303 32.500 0.036 0.000 0.716 189 K HN 0.418 nan 8.250 nan 0.000 0.439 190 Q N -0.378 119.454 119.800 0.054 0.000 2.124 190 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 190 Q C 1.986 178.015 176.000 0.048 0.000 0.977 190 Q CA 1.690 57.505 55.803 0.020 0.000 0.850 190 Q CB -0.212 28.511 28.738 -0.025 0.000 0.901 190 Q HN 0.383 nan 8.270 nan 0.000 0.429 191 F N 0.566 120.497 119.950 -0.032 0.000 2.091 191 F HA -0.229 4.298 4.527 0.000 0.000 0.299 191 F C 2.107 177.994 175.800 0.146 0.000 1.103 191 F CA 1.935 59.948 58.000 0.023 0.000 1.228 191 F CB -0.287 38.713 39.000 -0.001 0.000 0.984 191 F HN -0.024 nan 8.300 nan 0.000 0.477 192 S N -0.926 114.891 115.700 0.195 0.000 2.607 192 S HA -0.102 4.368 4.470 0.000 0.000 0.224 192 S C 1.833 176.456 174.600 0.039 0.000 0.969 192 S CA 0.829 59.087 58.200 0.098 0.000 0.927 192 S CB -0.134 63.142 63.200 0.126 0.000 0.772 192 S HN 0.533 nan 8.310 nan 0.000 0.533 193 E N 0.402 120.613 120.200 0.018 0.000 2.244 193 E HA 0.259 4.609 4.350 0.000 0.000 0.196 193 E C 0.588 177.168 176.600 -0.033 0.000 0.939 193 E CA -0.084 56.313 56.400 -0.004 0.000 0.884 193 E CB -0.075 29.621 29.700 -0.006 0.000 0.850 193 E HN 0.514 nan 8.360 nan 0.000 0.481 194 L N 1.633 122.804 121.223 -0.087 0.000 2.472 194 L HA 0.353 4.693 4.340 0.000 0.000 0.260 194 L C 0.697 177.462 176.870 -0.175 0.000 1.209 194 L CA 0.042 54.789 54.840 -0.155 0.000 0.817 194 L CB 0.479 42.380 42.059 -0.263 0.000 1.106 194 L HN 0.302 nan 8.230 nan 0.000 0.479 195 E N 0.201 120.302 120.200 -0.164 0.000 2.242 195 E HA 0.325 4.675 4.350 0.000 0.000 0.275 195 E C -1.016 175.442 176.600 -0.237 0.000 1.002 195 E CA -0.595 55.750 56.400 -0.093 0.000 0.841 195 E CB 1.287 30.966 29.700 -0.035 0.000 1.109 195 E HN 0.433 nan 8.360 nan 0.000 0.394 196 H N 0.385 119.395 119.070 -0.101 0.000 2.529 196 H HA 0.299 4.855 4.556 0.000 0.000 0.348 196 H C -0.458 174.842 175.328 -0.047 0.000 1.152 196 H CA -0.912 55.081 56.048 -0.092 0.000 1.202 196 H CB 1.896 31.573 29.762 -0.140 0.000 1.562 196 H HN 0.260 nan 8.280 nan 0.000 0.515 197 V N 0.613 120.568 119.914 0.070 0.000 2.370 197 V HA 0.619 4.739 4.120 0.000 0.000 0.279 197 V C 0.616 176.735 176.094 0.041 0.000 1.029 197 V CA -0.735 61.588 62.300 0.040 0.000 0.870 197 V CB 0.860 32.692 31.823 0.015 0.000 0.984 197 V HN 0.829 nan 8.190 nan 0.000 0.451 198 G N 3.168 111.965 108.800 -0.004 0.000 2.412 198 G HA2 0.595 4.555 3.960 0.000 0.000 0.318 198 G HA3 0.595 4.555 3.960 0.000 0.000 0.318 198 G C -0.862 173.948 174.900 -0.150 0.000 1.146 198 G CA -0.722 44.349 45.100 -0.048 0.000 0.882 198 G HN 0.922 nan 8.290 nan 0.000 0.501 199 V N 2.531 122.303 119.914 -0.236 0.000 2.378 199 V HA 0.110 4.230 4.120 0.000 0.000 0.288 199 V C 1.242 177.153 176.094 -0.304 0.000 1.016 199 V CA -0.544 61.499 62.300 -0.429 0.000 0.840 199 V CB 1.216 32.451 31.823 -0.980 0.000 0.994 199 V HN 0.593 nan 8.190 nan 0.000 0.431 200 V N 3.810 123.568 119.914 -0.260 0.000 2.287 200 V HA -0.202 3.918 4.120 0.000 0.000 0.248 200 V C 1.843 177.861 176.094 -0.127 0.000 1.053 200 V CA 1.593 63.787 62.300 -0.176 0.000 1.027 200 V CB -0.912 30.803 31.823 -0.179 0.000 0.646 200 V HN 1.400 nan 8.190 nan 0.000 0.447 201 A N -0.046 122.678 122.820 -0.161 0.000 2.415 201 A HA -0.213 4.107 4.320 0.000 0.000 0.292 201 A C 0.142 177.765 177.584 0.065 0.000 1.452 201 A CA 0.585 52.646 52.037 0.039 0.000 0.750 201 A CB -1.724 17.424 19.000 0.248 0.000 1.099 201 A HN 0.623 nan 8.150 nan 0.000 0.391 202 L N 0.884 122.111 121.223 0.007 0.000 2.559 202 L HA 0.220 4.560 4.340 0.000 0.000 0.282 202 L C 0.946 177.840 176.870 0.040 0.000 1.232 202 L CA 1.499 56.345 54.840 0.011 0.000 0.885 202 L CB -0.313 41.741 42.059 -0.007 0.000 1.131 202 L HN 0.677 nan 8.230 nan 0.000 0.498 203 N N 1.515 120.225 118.700 0.017 0.000 2.754 203 N HA -0.188 4.552 4.740 0.000 0.000 0.248 203 N C -0.278 175.237 175.510 0.009 0.000 1.093 203 N CA 1.145 54.199 53.050 0.006 0.000 0.699 203 N CB -1.599 36.890 38.487 0.003 0.000 1.016 203 N HN 1.004 nan 8.380 nan 0.000 0.552 204 T N -6.459 108.105 114.554 0.016 0.000 2.841 204 T HA 0.659 5.009 4.350 0.000 0.000 0.296 204 T C 1.422 176.095 174.700 -0.044 0.000 1.166 204 T CA -0.195 61.898 62.100 -0.012 0.000 1.007 204 T CB 1.685 70.580 68.868 0.044 0.000 1.253 204 T HN -0.054 nan 8.240 nan 0.000 0.511 205 G N -0.079 108.637 108.800 -0.140 0.000 2.418 205 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 205 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 205 G C 1.303 176.210 174.900 0.012 0.000 1.158 205 G CA 0.765 45.815 45.100 -0.083 0.000 0.771 205 G HN 0.913 nan 8.290 nan 0.000 0.545 206 H N 0.737 119.941 119.070 0.224 0.000 2.457 206 H HA -0.067 4.489 4.556 0.000 0.000 0.297 206 H C 2.751 178.140 175.328 0.102 0.000 1.092 206 H CA 0.947 57.146 56.048 0.252 0.000 1.309 206 H CB -0.879 29.108 29.762 0.375 0.000 1.382 206 H HN 0.380 nan 8.280 nan 0.000 0.535 207 G N 0.979 109.865 108.800 0.143 0.000 2.559 207 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 207 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 207 G C 1.446 176.351 174.900 0.007 0.000 1.126 207 G CA 0.180 45.312 45.100 0.053 0.000 0.778 207 G HN 0.314 nan 8.290 nan 0.000 0.543 208 E N 0.239 120.440 120.200 0.001 0.000 2.371 208 E HA 0.037 4.387 4.350 0.000 0.000 0.194 208 E C 2.662 179.218 176.600 -0.073 0.000 1.012 208 E CA -0.046 56.335 56.400 -0.032 0.000 0.860 208 E CB -0.031 29.654 29.700 -0.025 0.000 0.811 208 E HN 0.294 nan 8.360 nan 0.000 0.502 209 V N 1.863 121.710 119.914 -0.111 0.000 2.252 209 V HA -0.326 3.794 4.120 0.000 0.000 0.249 209 V C 2.255 178.291 176.094 -0.097 0.000 1.056 209 V CA 2.385 64.577 62.300 -0.179 0.000 1.022 209 V CB -0.533 31.151 31.823 -0.231 0.000 0.641 209 V HN 0.230 nan 8.190 nan 0.000 0.445 210 D N 0.050 120.412 120.400 -0.063 0.000 2.106 210 D HA -0.152 4.488 4.640 0.000 0.000 0.191 210 D C 2.160 178.436 176.300 -0.040 0.000 0.997 210 D CA 1.866 55.838 54.000 -0.046 0.000 0.834 210 D CB -0.630 40.142 40.800 -0.047 0.000 0.956 210 D HN 0.363 nan 8.370 nan 0.000 0.448 211 G N 0.216 108.992 108.800 -0.040 0.000 2.446 211 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 211 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 211 G C 1.825 176.705 174.900 -0.032 0.000 1.168 211 G CA 0.875 45.955 45.100 -0.033 0.000 0.771 211 G HN 0.352 nan 8.290 nan 0.000 0.551 212 L N -0.077 121.119 121.223 -0.045 0.000 1.990 212 L HA -0.112 4.228 4.340 0.000 0.000 0.213 212 L C 2.986 179.836 176.870 -0.033 0.000 1.072 212 L CA 0.966 55.778 54.840 -0.046 0.000 0.755 212 L CB -0.498 41.515 42.059 -0.077 0.000 0.889 212 L HN 0.195 nan 8.230 nan 0.000 0.432 213 L N -0.770 120.435 121.223 -0.029 0.000 2.046 213 L HA -0.230 4.110 4.340 0.000 0.000 0.208 213 L C 2.626 179.502 176.870 0.011 0.000 1.077 213 L CA 1.242 56.087 54.840 0.009 0.000 0.747 213 L CB -0.566 41.526 42.059 0.056 0.000 0.896 213 L HN 0.354 nan 8.230 nan 0.000 0.432 214 E N 0.596 120.793 120.200 -0.005 0.000 2.023 214 E HA -0.243 4.107 4.350 0.000 0.000 0.196 214 E C 2.326 178.923 176.600 -0.005 0.000 1.003 214 E CA 1.344 57.739 56.400 -0.007 0.000 0.809 214 E CB 0.041 29.731 29.700 -0.016 0.000 0.755 214 E HN 0.382 nan 8.360 nan 0.000 0.449 215 R N -0.331 120.164 120.500 -0.009 0.000 2.200 215 R HA -0.090 4.251 4.340 0.000 0.000 0.234 215 R C 1.890 178.188 176.300 -0.003 0.000 1.127 215 R CA 0.807 56.902 56.100 -0.007 0.000 0.989 215 R CB -0.100 30.193 30.300 -0.011 0.000 0.869 215 R HN 0.096 nan 8.270 nan 0.000 0.459 216 A N 0.244 123.064 122.820 -0.001 0.000 2.251 216 A HA 0.241 4.561 4.320 0.000 0.000 0.209 216 A C 1.323 178.914 177.584 0.011 0.000 1.187 216 A CA 0.508 52.547 52.037 0.004 0.000 0.823 216 A CB -0.004 18.998 19.000 0.002 0.000 0.846 216 A HN 0.382 nan 8.150 nan 0.000 0.486 217 G N -0.243 108.564 108.800 0.011 0.000 2.225 217 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 217 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 217 G C 0.025 174.943 174.900 0.029 0.000 1.024 217 G CA 0.507 45.617 45.100 0.015 0.000 0.784 217 G HN 0.528 nan 8.290 nan 0.000 0.507 218 I N 0.948 121.543 120.570 0.043 0.000 2.301 218 I HA 0.226 4.396 4.170 0.000 0.000 0.292 218 I C 0.545 176.704 176.117 0.070 0.000 1.046 218 I CA -0.736 60.613 61.300 0.082 0.000 1.282 218 I CB 0.843 38.916 38.000 0.121 0.000 1.409 218 I HN -0.121 nan 8.210 nan 0.000 0.484 219 K N 7.254 127.686 120.400 0.052 0.000 2.270 219 K HA 0.472 4.792 4.320 0.000 0.000 0.276 219 K C -0.265 176.304 176.600 -0.051 0.000 1.023 219 K CA -0.306 55.983 56.287 0.003 0.000 0.955 219 K CB 1.095 33.598 32.500 0.005 0.000 0.975 219 K HN 0.556 nan 8.250 nan 0.000 0.471 220 R N 1.634 122.052 120.500 -0.137 0.000 2.564 220 R HA 0.219 4.559 4.340 0.000 0.000 0.284 220 R C -0.643 175.565 176.300 -0.153 0.000 1.031 220 R CA -1.077 54.833 56.100 -0.317 0.000 0.904 220 R CB 1.894 31.781 30.300 -0.687 0.000 1.199 220 R HN 0.272 nan 8.270 nan 0.000 0.443 221 R N 3.365 123.842 120.500 -0.039 0.000 2.248 221 R HA 0.172 4.512 4.340 0.000 0.000 0.337 221 R C -0.287 176.029 176.300 0.026 0.000 1.085 221 R CA -0.060 56.040 56.100 0.000 0.000 0.934 221 R CB 0.414 30.724 30.300 0.017 0.000 1.034 221 R HN 0.449 nan 8.270 nan 0.000 0.465 222 M N 5.316 124.904 119.600 -0.020 0.000 3.042 222 M HA 0.099 4.579 4.480 0.000 0.000 0.283 222 M C 1.080 177.380 176.300 -0.001 0.000 1.473 222 M CA 0.020 55.315 55.300 -0.009 0.000 1.583 222 M CB -0.004 32.572 32.600 -0.040 0.000 1.221 222 M HN 0.433 nan 8.290 nan 0.000 0.518 223 R N 2.472 122.981 120.500 0.015 0.000 2.096 223 R HA 0.109 4.449 4.340 0.000 0.000 0.235 223 R C 0.100 176.397 176.300 -0.005 0.000 1.127 223 R CA 1.339 57.441 56.100 0.002 0.000 0.968 223 R CB 0.225 30.528 30.300 0.004 0.000 0.861 223 R HN 0.633 nan 8.270 nan 0.000 0.440 224 L N 0.095 121.315 121.223 -0.004 0.000 2.431 224 L HA 0.542 4.882 4.340 0.000 0.000 0.266 224 L C -1.647 175.205 176.870 -0.030 0.000 0.978 224 L CA -1.013 53.817 54.840 -0.017 0.000 0.822 224 L CB 2.303 44.354 42.059 -0.015 0.000 1.310 224 L HN -0.178 nan 8.230 nan 0.000 0.409 225 V N 5.278 125.163 119.914 -0.047 0.000 2.444 225 V HA 0.525 4.645 4.120 0.000 0.000 0.294 225 V C -0.175 175.864 176.094 -0.092 0.000 1.022 225 V CA -0.530 61.725 62.300 -0.074 0.000 0.850 225 V CB 1.926 33.706 31.823 -0.072 0.000 0.992 225 V HN 0.584 nan 8.190 nan 0.000 0.426 226 V N 3.573 123.409 119.914 -0.130 0.000 2.815 226 V HA 0.667 4.787 4.120 0.000 0.000 0.314 226 V C -1.921 174.028 176.094 -0.242 0.000 1.064 226 V CA -1.876 60.334 62.300 -0.151 0.000 0.952 226 V CB 2.041 33.785 31.823 -0.131 0.000 1.020 226 V HN 0.579 nan 8.190 nan 0.000 0.439 227 P HA 0.102 nan 4.420 nan 0.000 0.227 227 P C 0.072 176.899 177.300 -0.788 0.000 1.161 227 P CA 1.173 63.951 63.100 -0.536 0.000 0.788 227 P CB 0.162 31.496 31.700 -0.610 0.000 0.822 228 H N -2.820 116.134 119.070 -0.193 0.000 2.960 228 H HA 0.275 4.831 4.556 0.000 0.000 0.338 228 H C 0.178 175.328 175.328 -0.297 0.000 1.261 228 H CA -0.748 55.189 56.048 -0.184 0.000 1.136 228 H CB 0.323 30.072 29.762 -0.022 0.000 1.875 228 H HN -0.213 nan 8.280 nan 0.000 0.550 229 F N 0.162 120.108 119.950 -0.005 0.000 2.743 229 F HA 0.103 4.630 4.527 0.000 0.000 0.297 229 F C 2.435 178.232 175.800 -0.006 0.000 1.131 229 F CA 0.155 58.040 58.000 -0.192 0.000 1.426 229 F CB 0.047 38.699 39.000 -0.581 0.000 1.116 229 F HN 0.431 nan 8.300 nan 0.000 0.583 230 I N 0.376 121.066 120.570 0.201 0.000 2.194 230 I HA -0.355 3.815 4.170 0.000 0.000 0.246 230 I C 2.243 178.438 176.117 0.130 0.000 1.093 230 I CA 1.784 63.195 61.300 0.184 0.000 1.355 230 I CB -0.020 38.056 38.000 0.127 0.000 1.046 230 I HN 0.086 nan 8.210 nan 0.000 0.413 231 A N 0.257 123.120 122.820 0.073 0.000 2.251 231 A HA 0.104 4.424 4.320 0.000 0.000 0.209 231 A C 1.933 179.509 177.584 -0.012 0.000 1.187 231 A CA 0.046 52.091 52.037 0.013 0.000 0.823 231 A CB -0.458 18.546 19.000 0.007 0.000 0.846 231 A HN 0.444 nan 8.150 nan 0.000 0.486 232 I N 0.330 120.946 120.570 0.076 0.000 2.163 232 I HA -0.213 3.957 4.170 0.000 0.000 0.243 232 I C 2.645 178.761 176.117 -0.002 0.000 1.085 232 I CA 1.761 63.129 61.300 0.113 0.000 1.347 232 I CB -1.791 36.373 38.000 0.273 0.000 1.044 232 I HN 0.351 nan 8.210 nan 0.000 0.408 233 G N 2.054 110.735 108.800 -0.197 0.000 2.459 233 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 233 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 233 G C -0.503 173.975 174.900 -0.704 0.000 1.183 233 G CA 0.740 45.437 45.100 -0.671 0.000 0.776 233 G HN 0.314 nan 8.290 nan 0.000 0.552 234 P HA -0.033 nan 4.420 nan 0.000 0.216 234 P C 1.912 179.190 177.300 -0.037 0.000 1.150 234 P CA 0.745 63.690 63.100 -0.260 0.000 0.837 234 P CB -0.069 31.531 31.700 -0.166 0.000 0.786 235 I N -1.293 119.248 120.570 -0.050 0.000 2.179 235 I HA -0.228 3.942 4.170 0.000 0.000 0.242 235 I C 2.311 178.456 176.117 0.047 0.000 1.088 235 I CA 1.397 62.703 61.300 0.011 0.000 1.357 235 I CB -0.692 37.311 38.000 0.006 0.000 1.051 235 I HN -0.123 nan 8.210 nan 0.000 0.409 236 L N -0.359 120.897 121.223 0.056 0.000 2.093 236 L HA -0.248 4.092 4.340 0.000 0.000 0.208 236 L C 2.733 179.687 176.870 0.139 0.000 1.085 236 L CA 1.253 56.157 54.840 0.107 0.000 0.755 236 L CB -1.037 41.094 42.059 0.121 0.000 0.904 236 L HN 0.406 nan 8.230 nan 0.000 0.435 237 H N -0.068 119.035 119.070 0.055 0.000 2.422 237 H HA -0.133 4.423 4.556 0.000 0.000 0.298 237 H C 1.720 177.090 175.328 0.071 0.000 1.098 237 H CA 1.715 57.817 56.048 0.091 0.000 1.315 237 H CB 0.478 30.322 29.762 0.136 0.000 1.382 237 H HN 0.253 nan 8.280 nan 0.000 0.523 238 S N -0.259 115.477 115.700 0.061 0.000 2.539 238 S HA 0.066 4.537 4.470 0.000 0.000 0.221 238 S C 0.504 175.096 174.600 -0.013 0.000 0.987 238 S CA 0.279 58.486 58.200 0.011 0.000 0.929 238 S CB 0.674 63.923 63.200 0.080 0.000 0.832 238 S HN 0.648 nan 8.310 nan 0.000 0.492 239 T N -1.528 113.024 114.554 -0.002 0.000 2.716 239 T HA 0.484 4.835 4.350 0.000 0.000 0.286 239 T C -1.119 173.577 174.700 -0.006 0.000 1.052 239 T CA -0.641 61.455 62.100 -0.007 0.000 1.024 239 T CB 1.293 70.169 68.868 0.013 0.000 1.349 239 T HN -0.253 nan 8.240 nan 0.000 0.525 240 D N 0.278 120.660 120.400 -0.029 0.000 2.424 240 D HA 0.320 4.960 4.640 0.000 0.000 0.220 240 D C -0.035 176.363 176.300 0.162 0.000 1.150 240 D CA -0.228 53.744 54.000 -0.048 0.000 0.831 240 D CB 0.006 40.653 40.800 -0.255 0.000 0.981 240 D HN 0.176 nan 8.370 nan 0.000 0.500 241 L N 1.339 122.617 121.223 0.092 0.000 2.464 241 L HA 0.328 4.668 4.340 0.000 0.000 0.264 241 L C 0.608 177.513 176.870 0.059 0.000 1.199 241 L CA -0.402 54.461 54.840 0.038 0.000 0.818 241 L CB 0.371 42.445 42.059 0.024 0.000 1.102 241 L HN 0.081 nan 8.230 nan 0.000 0.473 242 I N -0.706 119.817 120.570 -0.079 0.000 2.892 242 I HA 0.928 5.098 4.170 0.000 0.000 0.306 242 I C -0.705 175.410 176.117 -0.002 0.000 1.078 242 I CA -0.823 60.455 61.300 -0.036 0.000 1.032 242 I CB 2.230 40.121 38.000 -0.182 0.000 1.229 242 I HN 0.551 nan 8.210 nan 0.000 0.435 243 A N 2.656 125.570 122.820 0.157 0.000 2.475 243 A HA 0.770 5.090 4.320 0.000 0.000 0.301 243 A C -0.643 177.154 177.584 0.354 0.000 1.059 243 A CA -0.599 51.577 52.037 0.232 0.000 0.710 243 A CB 1.833 20.958 19.000 0.207 0.000 1.288 243 A HN 0.720 nan 8.150 nan 0.000 0.408 244 T N 1.645 116.446 114.554 0.412 0.000 2.753 244 T HA 0.566 4.916 4.350 0.000 0.000 0.297 244 T C -0.527 174.422 174.700 0.415 0.000 0.981 244 T CA -0.094 62.304 62.100 0.497 0.000 0.956 244 T CB 0.380 69.552 68.868 0.506 0.000 0.936 244 T HN 0.568 nan 8.240 nan 0.000 0.463 245 V N 5.948 126.114 119.914 0.419 0.000 3.078 245 V HA 0.480 4.600 4.120 0.000 0.000 0.311 245 V C -2.450 173.723 176.094 0.132 0.000 1.138 245 V CA -2.597 59.895 62.300 0.320 0.000 1.007 245 V CB 2.439 34.477 31.823 0.357 0.000 1.045 245 V HN 0.558 nan 8.190 nan 0.000 0.432 246 P HA 0.056 nan 4.420 nan 0.000 0.268 246 P C 0.387 177.591 177.300 -0.161 0.000 1.205 246 P CA 0.147 62.960 63.100 -0.478 0.000 0.771 246 P CB 0.526 31.712 31.700 -0.858 0.000 0.858 247 Q N 3.469 123.204 119.800 -0.109 0.000 2.181 247 Q HA -0.211 4.129 4.340 0.000 0.000 0.205 247 Q C 1.682 177.656 176.000 -0.043 0.000 0.980 247 Q CA 1.775 57.557 55.803 -0.035 0.000 0.862 247 Q CB -0.052 28.674 28.738 -0.020 0.000 0.905 247 Q HN 0.393 nan 8.270 nan 0.000 0.429 248 R N -0.876 119.597 120.500 -0.046 0.000 2.096 248 R HA -0.129 4.211 4.340 0.000 0.000 0.235 248 R C 2.203 178.473 176.300 -0.050 0.000 1.127 248 R CA 1.306 57.368 56.100 -0.063 0.000 0.968 248 R CB -0.375 29.905 30.300 -0.034 0.000 0.861 248 R HN 0.246 nan 8.270 nan 0.000 0.440 249 F N 1.323 121.139 119.950 -0.223 0.000 2.084 249 F HA -0.125 4.402 4.527 0.000 0.000 0.296 249 F C 2.292 178.032 175.800 -0.101 0.000 1.111 249 F CA 1.332 59.207 58.000 -0.207 0.000 1.224 249 F CB -0.487 38.294 39.000 -0.364 0.000 0.991 249 F HN -0.036 nan 8.300 nan 0.000 0.471 250 A N -0.104 122.684 122.820 -0.054 0.000 1.892 250 A HA -0.217 4.103 4.320 0.000 0.000 0.218 250 A C 2.366 179.860 177.584 -0.150 0.000 1.188 250 A CA 2.044 54.019 52.037 -0.103 0.000 0.631 250 A CB -1.623 17.375 19.000 -0.004 0.000 0.822 250 A HN 0.355 nan 8.150 nan 0.000 0.447 251 V N 0.047 119.892 119.914 -0.114 0.000 2.594 251 V HA -0.200 3.920 4.120 0.000 0.000 0.253 251 V C 2.475 178.493 176.094 -0.126 0.000 1.069 251 V CA 1.993 64.231 62.300 -0.104 0.000 1.082 251 V CB -0.729 31.044 31.823 -0.083 0.000 0.680 251 V HN 0.506 nan 8.190 nan 0.000 0.469 252 R N -1.477 118.919 120.500 -0.173 0.000 2.236 252 R HA -0.002 4.338 4.340 0.000 0.000 0.208 252 R C 1.943 178.139 176.300 -0.173 0.000 1.036 252 R CA 1.367 57.365 56.100 -0.170 0.000 1.001 252 R CB -0.541 29.652 30.300 -0.178 0.000 0.896 252 R HN 0.524 nan 8.270 nan 0.000 0.464 253 C N -0.620 118.554 119.300 -0.211 0.000 2.700 253 C HA 0.159 4.620 4.460 0.000 0.000 0.297 253 C C 2.198 177.205 174.990 0.029 0.000 1.293 253 C CA -0.352 58.637 59.018 -0.048 0.000 1.756 253 C CB 0.087 27.695 27.740 -0.219 0.000 2.210 253 C HN 0.469 nan 8.230 nan 0.000 0.553 254 E N 0.945 121.112 120.200 -0.054 0.000 2.033 254 E HA -0.223 4.127 4.350 0.000 0.000 0.199 254 E C 2.076 178.655 176.600 -0.035 0.000 1.011 254 E CA 1.702 58.077 56.400 -0.041 0.000 0.815 254 E CB -0.118 29.541 29.700 -0.067 0.000 0.755 254 E HN 0.438 nan 8.360 nan 0.000 0.451 255 V N 0.716 120.587 119.914 -0.072 0.000 2.346 255 V HA -0.134 3.986 4.120 0.000 0.000 0.244 255 V C -0.823 175.178 176.094 -0.155 0.000 1.037 255 V CA 1.543 63.790 62.300 -0.088 0.000 1.029 255 V CB -1.290 30.481 31.823 -0.087 0.000 0.663 255 V HN 0.193 nan 8.190 nan 0.000 0.454 256 P HA -0.154 nan 4.420 nan 0.000 0.216 256 P C 1.170 178.057 177.300 -0.689 0.000 1.153 256 P CA 1.776 64.548 63.100 -0.545 0.000 0.858 256 P CB -0.078 31.171 31.700 -0.753 0.000 0.789 257 F N -2.800 117.095 119.950 -0.092 0.000 2.678 257 F HA 0.400 4.927 4.527 0.000 0.000 0.305 257 F C 1.342 177.178 175.800 0.060 0.000 1.090 257 F CA 0.111 58.057 58.000 -0.090 0.000 1.272 257 F CB -0.231 38.734 39.000 -0.058 0.000 1.060 257 F HN -0.128 nan 8.300 nan 0.000 0.576 258 G N 2.156 111.037 108.800 0.135 0.000 2.333 258 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 258 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 258 G C -0.399 174.592 174.900 0.151 0.000 1.059 258 G CA -0.062 45.127 45.100 0.148 0.000 1.050 258 G HN 0.320 nan 8.290 nan 0.000 0.508 259 L N -0.387 120.887 121.223 0.086 0.000 2.303 259 L HA 0.930 5.270 4.340 0.000 0.000 0.266 259 L C 0.790 177.601 176.870 -0.097 0.000 1.011 259 L CA -0.644 54.204 54.840 0.015 0.000 0.818 259 L CB 2.273 44.345 42.059 0.022 0.000 1.326 259 L HN 0.408 nan 8.230 nan 0.000 0.435 260 T N -2.858 111.528 114.554 -0.280 0.000 2.887 260 T HA 0.739 5.089 4.350 0.000 0.000 0.292 260 T C -0.375 173.975 174.700 -0.584 0.000 1.087 260 T CA -0.696 61.199 62.100 -0.343 0.000 1.009 260 T CB 2.009 70.722 68.868 -0.259 0.000 1.203 260 T HN 0.734 nan 8.240 nan 0.000 0.518 261 T N -2.046 112.287 114.554 -0.369 0.000 2.930 261 T HA 0.782 5.132 4.350 0.000 0.000 0.290 261 T C -0.444 174.178 174.700 -0.130 0.000 1.052 261 T CA -0.798 61.139 62.100 -0.272 0.000 1.017 261 T CB 1.712 70.520 68.868 -0.100 0.000 1.137 261 T HN 0.976 nan 8.240 nan 0.000 0.511 262 S N 1.228 116.937 115.700 0.016 0.000 2.548 262 S HA 0.719 5.189 4.470 0.000 0.000 0.286 262 S C -2.970 171.694 174.600 0.107 0.000 1.098 262 S CA -1.563 56.702 58.200 0.108 0.000 0.930 262 S CB 1.142 64.482 63.200 0.233 0.000 1.070 262 S HN 0.638 nan 8.310 nan 0.000 0.480 263 P HA 0.035 nan 4.420 nan 0.000 0.267 263 P C -0.873 176.496 177.300 0.115 0.000 1.195 263 P CA 0.193 63.355 63.100 0.102 0.000 0.773 263 P CB 0.097 31.840 31.700 0.072 0.000 0.837 264 H N 4.628 123.725 119.070 0.045 0.000 2.562 264 H HA 0.137 4.693 4.556 0.000 0.000 0.314 264 H C -1.276 174.004 175.328 -0.080 0.000 1.079 264 H CA -1.787 54.257 56.048 -0.007 0.000 1.349 264 H CB 1.034 30.811 29.762 0.024 0.000 1.432 264 H HN 0.263 nan 8.280 nan 0.000 0.479 265 P HA -0.001 nan 4.420 nan 0.000 0.226 265 P C 0.328 177.572 177.300 -0.093 0.000 1.153 265 P CA 0.321 63.324 63.100 -0.162 0.000 0.777 265 P CB 0.396 31.957 31.700 -0.233 0.000 0.794 266 A N 0.883 123.713 122.820 0.015 0.000 2.250 266 A HA 0.361 4.681 4.320 0.000 0.000 0.283 266 A C 0.449 178.055 177.584 0.038 0.000 1.206 266 A CA -0.340 51.708 52.037 0.018 0.000 0.840 266 A CB 0.331 19.333 19.000 0.004 0.000 1.220 266 A HN -0.071 nan 8.150 nan 0.000 0.505 267 K N 0.282 120.680 120.400 -0.003 0.000 3.109 267 K HA 0.348 4.668 4.320 0.000 0.000 0.214 267 K C -1.192 175.396 176.600 -0.019 0.000 1.196 267 K CA 0.076 56.364 56.287 0.002 0.000 1.115 267 K CB 0.134 32.637 32.500 0.004 0.000 1.103 267 K HN 0.486 nan 8.250 nan 0.000 0.467 268 L N 2.587 123.773 121.223 -0.062 0.000 2.477 268 L HA 0.141 4.481 4.340 0.000 0.000 0.272 268 L C -1.922 174.972 176.870 0.039 0.000 1.157 268 L CA -1.794 52.996 54.840 -0.083 0.000 0.889 268 L CB -0.279 41.621 42.059 -0.264 0.000 1.158 268 L HN 0.031 nan 8.230 nan 0.000 0.473 269 P HA 0.043 nan 4.420 nan 0.000 0.269 269 P C -0.781 176.625 177.300 0.177 0.000 1.209 269 P CA -0.332 62.822 63.100 0.090 0.000 0.776 269 P CB 0.414 32.153 31.700 0.065 0.000 0.876 270 D N 1.239 121.726 120.400 0.145 0.000 2.378 270 D HA 0.118 4.758 4.640 0.000 0.000 0.238 270 D C 0.121 176.514 176.300 0.156 0.000 1.180 270 D CA 0.594 54.686 54.000 0.154 0.000 0.895 270 D CB 0.286 41.144 40.800 0.096 0.000 1.192 270 D HN 0.116 nan 8.370 nan 0.000 0.438 271 I N 0.939 121.608 120.570 0.165 0.000 2.418 271 I HA 0.338 4.508 4.170 0.000 0.000 0.287 271 I C 0.095 176.233 176.117 0.036 0.000 1.008 271 I CA -0.932 60.447 61.300 0.133 0.000 1.104 271 I CB 1.034 39.165 38.000 0.219 0.000 1.264 271 I HN 0.253 nan 8.210 nan 0.000 0.438 272 A N 7.882 130.702 122.820 0.000 0.000 2.409 272 A HA 0.587 4.907 4.320 0.000 0.000 0.262 272 A C -0.213 177.294 177.584 -0.127 0.000 1.113 272 A CA -0.220 51.779 52.037 -0.063 0.000 0.790 272 A CB 0.220 19.193 19.000 -0.045 0.000 1.046 272 A HN 0.516 nan 8.150 nan 0.000 0.496 273 I N 3.699 124.104 120.570 -0.274 0.000 2.355 273 I HA 0.263 4.433 4.170 0.000 0.000 0.288 273 I C -0.381 175.484 176.117 -0.420 0.000 0.999 273 I CA -0.492 60.577 61.300 -0.385 0.000 1.163 273 I CB 0.987 38.559 38.000 -0.714 0.000 1.316 273 I HN 0.600 nan 8.210 nan 0.000 0.454 274 N N 5.209 123.765 118.700 -0.240 0.000 2.430 274 N HA 0.453 5.193 4.740 0.000 0.000 0.298 274 N C -0.736 174.633 175.510 -0.234 0.000 1.130 274 N CA -0.682 52.175 53.050 -0.322 0.000 0.894 274 N CB 2.868 41.017 38.487 -0.564 0.000 1.209 274 N HN 0.343 nan 8.380 nan 0.000 0.503 275 L N 1.485 122.575 121.223 -0.222 0.000 2.312 275 L HA 0.529 4.869 4.340 0.000 0.000 0.281 275 L C -1.310 175.534 176.870 -0.043 0.000 1.070 275 L CA -0.034 54.774 54.840 -0.053 0.000 0.805 275 L CB 0.105 42.147 42.059 -0.028 0.000 1.174 275 L HN 0.360 nan 8.230 nan 0.000 0.434 276 F N 3.759 123.824 119.950 0.192 0.000 2.551 276 F HA 0.637 5.165 4.527 0.000 0.000 0.316 276 F C -0.870 175.183 175.800 0.421 0.000 1.089 276 F CA -0.219 57.889 58.000 0.180 0.000 0.915 276 F CB 1.490 40.502 39.000 0.021 0.000 1.186 276 F HN 0.593 nan 8.300 nan 0.000 0.456 277 W N 2.117 123.653 121.300 0.394 0.000 3.167 277 W HA 0.487 5.147 4.660 0.000 0.000 0.324 277 W C -1.593 175.147 176.519 0.368 0.000 1.230 277 W CA -0.985 56.568 57.345 0.346 0.000 1.184 277 W CB 0.535 30.134 29.460 0.232 0.000 1.414 277 W HN 0.522 nan 8.180 nan 0.000 0.551 278 H N 2.132 121.403 119.070 0.335 0.000 2.652 278 H HA 0.290 4.846 4.556 0.000 0.000 0.349 278 H C 1.280 176.654 175.328 0.078 0.000 1.099 278 H CA 1.082 57.077 56.048 -0.088 0.000 1.417 278 H CB 2.162 31.896 29.762 -0.047 0.000 1.457 278 H HN 0.840 nan 8.280 nan 0.000 0.568 279 A N 5.377 127.806 122.820 -0.653 0.000 1.940 279 A HA -0.258 4.062 4.320 0.000 0.000 0.221 279 A C 2.248 179.912 177.584 0.133 0.000 1.190 279 A CA 2.058 53.966 52.037 -0.214 0.000 0.647 279 A CB -0.384 18.303 19.000 -0.522 0.000 0.821 279 A HN 0.839 nan 8.150 nan 0.000 0.457 280 K N -1.996 118.540 120.400 0.228 0.000 2.281 280 K HA -0.151 4.169 4.320 0.000 0.000 0.203 280 K C 0.855 177.268 176.600 -0.312 0.000 1.046 280 K CA 1.574 57.829 56.287 -0.054 0.000 0.938 280 K CB -0.244 32.141 32.500 -0.192 0.000 0.737 280 K HN 0.743 nan 8.250 nan 0.000 0.458 281 Y N -0.641 119.837 120.300 0.296 0.000 2.507 281 Y HA 0.089 4.639 4.550 0.000 0.000 0.254 281 Y C 1.538 177.631 175.900 0.322 0.000 1.171 281 Y CA -0.502 57.762 58.100 0.274 0.000 1.238 281 Y CB -0.050 38.568 38.460 0.263 0.000 1.148 281 Y HN 0.037 nan 8.280 nan 0.000 0.525 282 N N 1.577 120.581 118.700 0.506 0.000 2.132 282 N HA -0.197 4.543 4.740 0.000 0.000 0.191 282 N C 1.123 176.751 175.510 0.197 0.000 1.015 282 N CA 1.628 54.978 53.050 0.500 0.000 0.864 282 N CB 0.064 38.852 38.487 0.502 0.000 1.006 282 N HN 0.267 nan 8.380 nan 0.000 0.430 283 R N -0.534 120.052 120.500 0.142 0.000 2.509 283 R HA 0.144 4.485 4.340 0.000 0.000 0.300 283 R C -0.601 175.745 176.300 0.076 0.000 0.985 283 R CA -0.307 55.839 56.100 0.077 0.000 1.092 283 R CB 0.004 30.338 30.300 0.058 0.000 1.237 283 R HN 0.219 nan 8.270 nan 0.000 0.546 284 D N 1.898 122.365 120.400 0.113 0.000 2.401 284 D HA 0.053 4.693 4.640 0.000 0.000 0.254 284 D C -1.553 174.800 176.300 0.088 0.000 1.192 284 D CA -1.792 52.286 54.000 0.132 0.000 0.885 284 D CB 1.429 42.383 40.800 0.257 0.000 1.147 284 D HN -0.144 nan 8.370 nan 0.000 0.478 285 P HA -0.033 nan 4.420 nan 0.000 0.217 285 P C 1.284 178.529 177.300 -0.092 0.000 1.150 285 P CA 0.935 64.079 63.100 0.074 0.000 0.832 285 P CB 0.168 31.970 31.700 0.170 0.000 0.787 286 G N -0.324 108.328 108.800 -0.246 0.000 2.404 286 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 286 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 286 G C 1.698 176.524 174.900 -0.124 0.000 1.174 286 G CA 0.524 45.180 45.100 -0.741 0.000 0.780 286 G HN 0.254 nan 8.290 nan 0.000 0.537 287 N N 0.501 119.246 118.700 0.075 0.000 2.058 287 N HA -0.093 4.647 4.740 0.000 0.000 0.191 287 N C 2.422 177.862 175.510 -0.116 0.000 1.037 287 N CA 1.420 54.508 53.050 0.062 0.000 0.848 287 N CB -0.262 38.302 38.487 0.128 0.000 1.021 287 N HN 0.294 nan 8.380 nan 0.000 0.422 288 M N -0.981 118.552 119.600 -0.111 0.000 2.106 288 M HA -0.201 4.279 4.480 0.000 0.000 0.259 288 M C 2.103 178.335 176.300 -0.113 0.000 1.068 288 M CA 1.767 56.970 55.300 -0.161 0.000 1.100 288 M CB -0.552 32.003 32.600 -0.075 0.000 1.351 288 M HN 0.333 nan 8.290 nan 0.000 0.404 289 W N 0.959 122.124 121.300 -0.224 0.000 2.358 289 W HA -0.168 4.492 4.660 0.000 0.000 0.303 289 W C 1.968 178.381 176.519 -0.177 0.000 1.208 289 W CA 1.402 58.647 57.345 -0.166 0.000 1.274 289 W CB -0.207 29.161 29.460 -0.153 0.000 1.138 289 W HN 0.123 nan 8.180 nan 0.000 0.515 290 L N 0.748 121.794 121.223 -0.295 0.000 2.056 290 L HA -0.144 4.196 4.340 0.000 0.000 0.207 290 L C 2.699 179.407 176.870 -0.270 0.000 1.078 290 L CA 1.608 56.157 54.840 -0.485 0.000 0.749 290 L CB -0.531 41.223 42.059 -0.509 0.000 0.901 290 L HN -0.084 nan 8.230 nan 0.000 0.433 291 R N -0.786 119.544 120.500 -0.283 0.000 2.091 291 R HA -0.204 4.136 4.340 0.000 0.000 0.238 291 R C 2.335 178.513 176.300 -0.204 0.000 1.136 291 R CA 1.544 57.473 56.100 -0.284 0.000 0.959 291 R CB -0.196 29.798 30.300 -0.511 0.000 0.856 291 R HN 0.382 nan 8.270 nan 0.000 0.437 292 Q N 0.407 120.044 119.800 -0.272 0.000 2.224 292 Q HA -0.102 4.238 4.340 0.000 0.000 0.203 292 Q C 2.035 177.864 176.000 -0.284 0.000 0.970 292 Q CA 1.022 56.681 55.803 -0.240 0.000 0.865 292 Q CB -0.054 28.556 28.738 -0.215 0.000 0.922 292 Q HN 0.409 nan 8.270 nan 0.000 0.445 293 L N -0.780 120.183 121.223 -0.434 0.000 2.072 293 L HA -0.119 4.221 4.340 0.000 0.000 0.205 293 L C 1.919 178.593 176.870 -0.328 0.000 1.079 293 L CA 0.861 55.417 54.840 -0.473 0.000 0.752 293 L CB -0.253 41.347 42.059 -0.765 0.000 0.906 293 L HN 0.058 nan 8.230 nan 0.000 0.436 294 F N -0.240 119.560 119.950 -0.249 0.000 2.095 294 F HA -0.262 4.266 4.527 0.000 0.000 0.298 294 F C 2.438 178.222 175.800 -0.027 0.000 1.104 294 F CA 1.949 59.948 58.000 -0.001 0.000 1.232 294 F CB -0.806 38.258 39.000 0.106 0.000 0.987 294 F HN -0.141 nan 8.300 nan 0.000 0.475 295 V N -0.099 119.875 119.914 0.099 0.000 2.255 295 V HA -0.337 3.783 4.120 0.000 0.000 0.247 295 V C 2.381 178.437 176.094 -0.063 0.000 1.051 295 V CA 2.319 64.638 62.300 0.031 0.000 1.018 295 V CB -0.636 31.174 31.823 -0.022 0.000 0.641 295 V HN 0.383 nan 8.190 nan 0.000 0.445 296 E N -0.121 119.986 120.200 -0.155 0.000 2.058 296 E HA -0.230 4.120 4.350 0.000 0.000 0.194 296 E C 2.193 178.625 176.600 -0.281 0.000 0.997 296 E CA 1.639 57.924 56.400 -0.191 0.000 0.801 296 E CB -0.122 29.450 29.700 -0.213 0.000 0.746 296 E HN 0.587 nan 8.360 nan 0.000 0.450 297 L N -0.928 119.983 121.223 -0.519 0.000 2.109 297 L HA -0.052 4.288 4.340 0.000 0.000 0.207 297 L C 1.738 178.186 176.870 -0.705 0.000 1.086 297 L CA 0.890 55.226 54.840 -0.839 0.000 0.760 297 L CB -0.101 41.021 42.059 -1.562 0.000 0.910 297 L HN 0.175 nan 8.230 nan 0.000 0.437 298 F N -2.244 117.706 119.950 -0.001 0.000 2.789 298 F HA 0.177 4.704 4.527 0.000 0.000 0.320 298 F C 1.428 177.346 175.800 0.197 0.000 1.079 298 F CA -0.479 57.587 58.000 0.109 0.000 1.205 298 F CB 0.376 39.536 39.000 0.266 0.000 1.046 298 F HN -0.206 nan 8.300 nan 0.000 0.586 299 S N 1.391 117.235 115.700 0.240 0.000 2.549 299 S HA 0.059 4.529 4.470 0.000 0.000 0.279 299 S C 0.903 175.592 174.600 0.148 0.000 1.321 299 S CA -0.287 58.030 58.200 0.195 0.000 1.054 299 S CB 0.555 63.812 63.200 0.097 0.000 0.899 299 S HN 0.230 nan 8.310 nan 0.000 0.497 300 E N 3.626 123.922 120.200 0.160 0.000 2.419 300 E HA 0.145 4.495 4.350 0.000 0.000 0.190 300 E C 1.719 178.359 176.600 0.065 0.000 1.040 300 E CA 0.175 56.640 56.400 0.108 0.000 0.900 300 E CB 0.063 29.843 29.700 0.134 0.000 1.054 300 E HN 0.747 nan 8.360 nan 0.000 0.462 301 A N 1.210 124.062 122.820 0.053 0.000 1.892 301 A HA -0.203 4.117 4.320 0.000 0.000 0.218 301 A C 1.641 179.238 177.584 0.021 0.000 1.188 301 A CA 2.118 54.174 52.037 0.031 0.000 0.631 301 A CB -1.153 17.860 19.000 0.022 0.000 0.822 301 A HN 0.540 nan 8.150 nan 0.000 0.447 302 H N 0.000 119.080 119.070 0.017 0.000 2.539 302 H HA 0.000 4.556 4.556 0.000 0.000 0.296 302 H CA 0.000 56.054 56.048 0.009 0.000 1.023 302 H CB 0.000 29.763 29.762 0.002 0.000 1.292 302 H HN 0.000 nan 8.280 nan 0.000 0.496