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 1k0b_1_A DATA FIRST_RESID 108 DATA SEQUENCE EQPLEGYTLF SHRSAPNGFK VAIVLSELGF HYNTIFLDFN LGEHRAPEFV DATA SEQUENCE SVNPNARVPA LIDHGMDNLS IWESGAILLH LVNKYYKETG NPLLWSDDLA DATA SEQUENCE DQSQINAWLF FQTSGHAPMI GQALHFRYFH SQKIASAVER YTDEVRRVYG DATA SEQUENCE VVEMALAERR EALVMELXXX XXXXXXXXXX XXXXXXXXDY PVWLVGDKLT DATA SEQUENCE IADLAFVPWN NVVDRIGINI KIEFPEVYKW TKHMMRRPAV IKAL 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 108 E HA 0.000 nan 4.350 nan 0.000 0.291 108 E C 0.000 176.576 176.600 -0.041 0.000 1.382 108 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 108 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 109 Q N 1.622 121.397 119.800 -0.041 0.000 2.288 109 Q HA 0.359 4.699 4.340 -0.001 0.000 0.254 109 Q C -2.286 173.600 176.000 -0.191 0.000 0.932 109 Q CA -1.482 54.264 55.803 -0.095 0.000 0.902 109 Q CB 0.945 29.684 28.738 0.001 0.000 1.203 109 Q HN 0.126 nan 8.270 nan 0.000 0.415 110 P HA -0.094 nan 4.420 nan 0.000 0.270 110 P C -0.197 176.969 177.300 -0.222 0.000 1.221 110 P CA 0.231 63.111 63.100 -0.367 0.000 0.788 110 P CB 0.552 31.898 31.700 -0.589 0.000 0.904 111 L N -0.687 120.467 121.223 -0.114 0.000 2.249 111 L HA 0.070 4.409 4.340 -0.001 0.000 0.207 111 L C 1.141 178.002 176.870 -0.015 0.000 1.090 111 L CA 1.020 55.833 54.840 -0.045 0.000 0.802 111 L CB -0.075 41.966 42.059 -0.030 0.000 0.947 111 L HN 0.402 nan 8.230 nan 0.000 0.453 112 E N -1.408 118.783 120.200 -0.015 0.000 2.442 112 E HA 0.563 4.913 4.350 -0.001 0.000 0.261 112 E C -0.183 176.434 176.600 0.029 0.000 0.935 112 E CA 0.117 56.518 56.400 0.003 0.000 0.856 112 E CB 0.946 30.664 29.700 0.029 0.000 1.571 112 E HN 0.049 nan 8.360 nan 0.000 0.431 113 G N -0.458 108.334 108.800 -0.013 0.000 2.693 113 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.226 113 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.226 113 G C -1.336 173.429 174.900 -0.226 0.000 1.354 113 G CA -0.123 45.032 45.100 0.092 0.000 0.873 113 G HN 0.282 nan 8.290 nan 0.000 0.562 114 Y N -1.222 119.233 120.300 0.258 0.000 2.588 114 Y HA 0.718 5.268 4.550 -0.001 0.000 0.343 114 Y C 0.519 176.508 175.900 0.149 0.000 1.065 114 Y CA -0.453 57.693 58.100 0.077 0.000 1.038 114 Y CB 2.319 40.778 38.460 -0.002 0.000 1.297 114 Y HN 0.657 nan 8.280 nan 0.000 0.467 115 T N 3.039 117.663 114.554 0.117 0.000 2.841 115 T HA 0.497 4.847 4.350 -0.001 0.000 0.285 115 T C -1.710 172.975 174.700 -0.025 0.000 0.991 115 T CA -0.461 61.684 62.100 0.075 0.000 0.966 115 T CB 0.970 69.887 68.868 0.082 0.000 0.962 115 T HN 0.436 nan 8.240 nan 0.000 0.438 116 L N 4.467 125.645 121.223 -0.076 0.000 2.305 116 L HA 0.698 5.037 4.340 -0.001 0.000 0.284 116 L C -1.530 175.212 176.870 -0.214 0.000 1.013 116 L CA -0.527 54.273 54.840 -0.066 0.000 0.819 116 L CB 0.228 42.250 42.059 -0.061 0.000 1.227 116 L HN 0.484 nan 8.230 nan 0.000 0.417 117 F N 4.070 124.046 119.950 0.043 0.000 2.404 117 F HA 0.709 5.235 4.527 -0.000 0.000 0.345 117 F C 0.848 176.647 175.800 -0.003 0.000 1.110 117 F CA 0.242 58.264 58.000 0.036 0.000 1.130 117 F CB 1.690 40.844 39.000 0.257 0.000 1.129 117 F HN 0.641 nan 8.300 nan 0.000 0.500 118 S N 1.281 116.993 115.700 0.020 0.000 2.843 118 S HA 0.550 5.020 4.470 -0.001 0.000 0.301 118 S C -2.059 172.630 174.600 0.148 0.000 1.206 118 S CA -0.540 57.690 58.200 0.051 0.000 0.875 118 S CB 1.139 64.304 63.200 -0.058 0.000 1.248 118 S HN 0.716 nan 8.310 nan 0.000 0.555 119 H N 0.171 119.305 119.070 0.107 0.000 2.851 119 H HA 0.585 5.141 4.556 -0.001 0.000 0.372 119 H C 0.882 176.294 175.328 0.141 0.000 1.158 119 H CA -0.616 55.437 56.048 0.008 0.000 1.159 119 H CB 1.134 30.692 29.762 -0.339 0.000 1.757 119 H HN 0.395 nan 8.280 nan 0.000 0.546 120 R N 1.668 121.837 120.500 -0.551 0.000 2.152 120 R HA -0.032 4.307 4.340 -0.001 0.000 0.232 120 R C 0.597 176.862 176.300 -0.058 0.000 1.117 120 R CA 1.284 57.149 56.100 -0.392 0.000 0.981 120 R CB -0.150 29.784 30.300 -0.610 0.000 0.870 120 R HN 0.474 nan 8.270 nan 0.000 0.451 121 S N -0.261 115.423 115.700 -0.026 0.000 2.539 121 S HA 0.265 4.735 4.470 -0.001 0.000 0.221 121 S C 0.364 174.851 174.600 -0.188 0.000 0.987 121 S CA -0.254 57.970 58.200 0.040 0.000 0.929 121 S CB 0.886 64.176 63.200 0.150 0.000 0.832 121 S HN 0.281 nan 8.310 nan 0.000 0.492 122 A N 2.908 125.529 122.820 -0.332 0.000 2.396 122 A HA 0.446 4.766 4.320 -0.001 0.000 0.279 122 A C -1.707 175.344 177.584 -0.887 0.000 1.165 122 A CA -1.200 50.577 52.037 -0.432 0.000 0.824 122 A CB 0.219 19.122 19.000 -0.161 0.000 1.100 122 A HN 0.087 nan 8.150 nan 0.000 0.516 123 P HA -0.070 nan 4.420 nan 0.000 0.220 123 P C 1.000 177.991 177.300 -0.515 0.000 1.152 123 P CA 0.850 63.428 63.100 -0.871 0.000 0.812 123 P CB 0.257 30.898 31.700 -1.764 0.000 0.792 124 N N -0.694 117.859 118.700 -0.245 0.000 2.331 124 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 124 N C 1.902 177.401 175.510 -0.018 0.000 1.019 124 N CA 1.326 54.402 53.050 0.043 0.000 0.881 124 N CB -0.802 37.798 38.487 0.188 0.000 0.972 124 N HN 0.150 nan 8.380 nan 0.000 0.435 125 G N -0.141 108.582 108.800 -0.129 0.000 2.403 125 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.216 125 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.216 125 G C 1.350 176.295 174.900 0.074 0.000 1.154 125 G CA 0.005 45.072 45.100 -0.054 0.000 0.784 125 G HN 0.281 nan 8.290 nan 0.000 0.538 126 F N 0.747 120.691 119.950 -0.009 0.000 2.293 126 F HA 0.050 4.577 4.527 -0.001 0.000 0.300 126 F C 2.649 178.422 175.800 -0.044 0.000 1.086 126 F CA 0.908 58.895 58.000 -0.022 0.000 1.375 126 F CB 0.107 39.076 39.000 -0.052 0.000 1.045 126 F HN 0.110 nan 8.300 nan 0.000 0.516 127 K N 0.824 121.298 120.400 0.124 0.000 2.097 127 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 127 K C 1.803 178.408 176.600 0.009 0.000 1.049 127 K CA 1.169 57.493 56.287 0.061 0.000 0.933 127 K CB -0.084 32.455 32.500 0.065 0.000 0.717 127 K HN 0.077 nan 8.250 nan 0.000 0.442 128 V N 0.914 120.824 119.914 -0.007 0.000 2.488 128 V HA -0.129 3.990 4.120 -0.001 0.000 0.246 128 V C 2.328 178.324 176.094 -0.163 0.000 1.046 128 V CA 1.639 63.888 62.300 -0.085 0.000 1.053 128 V CB -0.329 31.443 31.823 -0.086 0.000 0.679 128 V HN 0.452 nan 8.190 nan 0.000 0.458 129 A N 0.370 123.131 122.820 -0.099 0.000 1.877 129 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 129 A C 2.184 179.709 177.584 -0.097 0.000 1.186 129 A CA 1.901 53.846 52.037 -0.154 0.000 0.620 129 A CB -0.524 18.531 19.000 0.090 0.000 0.822 129 A HN 0.476 nan 8.150 nan 0.000 0.443 130 I N -0.332 120.220 120.570 -0.031 0.000 2.127 130 I HA -0.261 3.909 4.170 -0.001 0.000 0.241 130 I C 2.394 178.466 176.117 -0.075 0.000 1.075 130 I CA 1.553 62.832 61.300 -0.035 0.000 1.334 130 I CB -0.509 37.478 38.000 -0.022 0.000 1.040 130 I HN 0.172 nan 8.210 nan 0.000 0.405 131 V N 0.496 120.353 119.914 -0.095 0.000 2.287 131 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 131 V C 2.428 178.445 176.094 -0.129 0.000 1.053 131 V CA 1.538 63.768 62.300 -0.117 0.000 1.027 131 V CB -0.629 31.128 31.823 -0.110 0.000 0.646 131 V HN 0.302 nan 8.190 nan 0.000 0.447 132 L N 0.181 121.300 121.223 -0.173 0.000 2.012 132 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 132 L C 2.615 179.465 176.870 -0.034 0.000 1.073 132 L CA 2.154 56.894 54.840 -0.168 0.000 0.748 132 L CB -1.052 40.643 42.059 -0.606 0.000 0.891 132 L HN 0.313 nan 8.230 nan 0.000 0.431 133 S N -1.157 114.552 115.700 0.014 0.000 2.383 133 S HA -0.184 4.286 4.470 -0.001 0.000 0.227 133 S C 1.848 176.417 174.600 -0.053 0.000 1.026 133 S CA 1.113 59.364 58.200 0.085 0.000 0.981 133 S CB -0.128 63.143 63.200 0.119 0.000 0.818 133 S HN 0.418 nan 8.310 nan 0.000 0.472 134 E N 1.126 121.262 120.200 -0.106 0.000 2.204 134 E HA 0.039 4.389 4.350 -0.001 0.000 0.194 134 E C 1.347 177.778 176.600 -0.282 0.000 0.989 134 E CA 0.691 56.993 56.400 -0.164 0.000 0.824 134 E CB -0.112 29.491 29.700 -0.162 0.000 0.756 134 E HN 0.438 nan 8.360 nan 0.000 0.477 135 L N -1.386 119.622 121.223 -0.359 0.000 2.607 135 L HA 0.284 4.623 4.340 -0.001 0.000 0.228 135 L C 1.285 177.766 176.870 -0.649 0.000 1.123 135 L CA 0.283 54.722 54.840 -0.669 0.000 0.890 135 L CB 0.107 41.718 42.059 -0.747 0.000 1.103 135 L HN 0.346 nan 8.230 nan 0.000 0.468 136 G N 0.257 108.838 108.800 -0.365 0.000 2.153 136 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 136 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 136 G C 0.203 174.905 174.900 -0.331 0.000 0.994 136 G CA -0.145 44.784 45.100 -0.284 0.000 0.698 136 G HN 0.263 nan 8.290 nan 0.000 0.521 137 F N 1.055 120.939 119.950 -0.110 0.000 2.418 137 F HA 0.422 4.948 4.527 -0.001 0.000 0.341 137 F C 1.340 177.135 175.800 -0.009 0.000 1.120 137 F CA -0.785 57.172 58.000 -0.071 0.000 1.232 137 F CB 0.657 39.551 39.000 -0.176 0.000 1.175 137 F HN 0.066 nan 8.300 nan 0.000 0.569 138 H N 2.546 121.935 119.070 0.533 0.000 2.502 138 H HA 0.283 4.839 4.556 -0.001 0.000 0.327 138 H C -0.951 174.665 175.328 0.481 0.000 1.099 138 H CA -0.291 55.975 56.048 0.364 0.000 1.323 138 H CB 1.066 30.971 29.762 0.238 0.000 1.450 138 H HN 0.646 nan 8.280 nan 0.000 0.502 139 Y N 0.034 120.510 120.300 0.293 0.000 2.581 139 Y HA 0.368 4.918 4.550 -0.000 0.000 0.337 139 Y C -1.070 174.899 175.900 0.116 0.000 1.108 139 Y CA -1.228 57.002 58.100 0.217 0.000 1.033 139 Y CB 1.106 39.662 38.460 0.160 0.000 1.318 139 Y HN 0.342 nan 8.280 nan 0.000 0.459 140 N N 1.102 119.917 118.700 0.191 0.000 2.489 140 N HA 0.547 5.287 4.740 -0.001 0.000 0.284 140 N C -1.174 174.367 175.510 0.051 0.000 1.158 140 N CA -0.501 52.574 53.050 0.041 0.000 0.965 140 N CB 1.970 40.470 38.487 0.022 0.000 1.195 140 N HN 0.746 nan 8.380 nan 0.000 0.506 141 T N 1.148 115.662 114.554 -0.066 0.000 2.881 141 T HA 0.474 4.823 4.350 -0.001 0.000 0.291 141 T C 0.103 174.584 174.700 -0.364 0.000 0.990 141 T CA -0.432 61.529 62.100 -0.231 0.000 0.976 141 T CB 0.746 69.458 68.868 -0.260 0.000 0.970 141 T HN 0.262 nan 8.240 nan 0.000 0.438 142 I N 3.877 124.158 120.570 -0.482 0.000 2.359 142 I HA 0.375 4.545 4.170 -0.001 0.000 0.284 142 I C -0.806 175.111 176.117 -0.333 0.000 1.018 142 I CA -0.703 60.391 61.300 -0.343 0.000 1.173 142 I CB 0.718 38.477 38.000 -0.402 0.000 1.326 142 I HN 0.539 nan 8.210 nan 0.000 0.462 143 F N 6.533 126.452 119.950 -0.052 0.000 2.424 143 F HA 0.388 4.915 4.527 -0.001 0.000 0.356 143 F C 0.391 176.135 175.800 -0.094 0.000 1.110 143 F CA -0.433 57.516 58.000 -0.085 0.000 1.161 143 F CB 0.700 39.609 39.000 -0.151 0.000 1.115 143 F HN 0.184 nan 8.300 nan 0.000 0.507 144 L N 2.533 123.786 121.223 0.051 0.000 2.375 144 L HA 0.311 4.651 4.340 -0.001 0.000 0.271 144 L C -0.328 176.489 176.870 -0.087 0.000 1.107 144 L CA -0.601 54.239 54.840 0.001 0.000 0.806 144 L CB 0.911 42.958 42.059 -0.020 0.000 1.146 144 L HN 0.471 nan 8.230 nan 0.000 0.447 145 D N 0.706 121.091 120.400 -0.024 0.000 2.454 145 D HA 0.242 4.881 4.640 -0.001 0.000 0.225 145 D C 0.776 177.124 176.300 0.081 0.000 1.081 145 D CA -0.214 53.758 54.000 -0.045 0.000 0.864 145 D CB 0.552 41.347 40.800 -0.009 0.000 1.040 145 D HN 0.298 nan 8.370 nan 0.000 0.517 146 F N 1.900 121.806 119.950 -0.074 0.000 2.091 146 F HA -0.234 4.293 4.527 -0.000 0.000 0.299 146 F C 2.028 177.796 175.800 -0.052 0.000 1.103 146 F CA 0.606 58.419 58.000 -0.312 0.000 1.228 146 F CB -0.255 38.400 39.000 -0.575 0.000 0.984 146 F HN 0.425 nan 8.300 nan 0.000 0.477 147 N N 0.765 119.561 118.700 0.159 0.000 2.184 147 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 147 N C 1.265 176.842 175.510 0.111 0.000 1.011 147 N CA 0.918 54.034 53.050 0.110 0.000 0.867 147 N CB -0.239 38.289 38.487 0.068 0.000 0.993 147 N HN 0.297 nan 8.380 nan 0.000 0.433 148 L N -0.335 120.959 121.223 0.119 0.000 2.653 148 L HA 0.270 4.610 4.340 -0.001 0.000 0.231 148 L C 0.962 177.911 176.870 0.133 0.000 1.153 148 L CA -0.303 54.596 54.840 0.100 0.000 0.933 148 L CB -0.154 41.948 42.059 0.073 0.000 1.175 148 L HN 0.071 nan 8.230 nan 0.000 0.473 149 G N 1.222 110.158 108.800 0.227 0.000 2.356 149 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.296 149 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.296 149 G C 0.631 175.645 174.900 0.191 0.000 1.022 149 G CA 0.598 45.846 45.100 0.247 0.000 0.961 149 G HN 0.594 nan 8.290 nan 0.000 0.510 150 E N -0.545 119.819 120.200 0.274 0.000 2.358 150 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 150 E C 1.991 178.641 176.600 0.084 0.000 1.010 150 E CA 0.773 57.256 56.400 0.138 0.000 0.856 150 E CB -0.081 29.677 29.700 0.097 0.000 0.795 150 E HN 0.903 nan 8.360 nan 0.000 0.504 151 H N -0.288 118.763 119.070 -0.031 0.000 2.547 151 H HA 0.207 4.763 4.556 -0.001 0.000 0.266 151 H C 1.167 176.549 175.328 0.089 0.000 0.988 151 H CA 0.321 56.298 56.048 -0.117 0.000 1.147 151 H CB 0.062 29.783 29.762 -0.068 0.000 1.365 151 H HN -0.000 nan 8.280 nan 0.000 0.589 152 R N 0.083 120.419 120.500 -0.273 0.000 2.509 152 R HA 0.415 4.754 4.340 -0.001 0.000 0.297 152 R C 0.415 176.667 176.300 -0.080 0.000 0.951 152 R CA 0.316 56.268 56.100 -0.247 0.000 1.103 152 R CB 1.043 31.103 30.300 -0.400 0.000 1.283 152 R HN 0.213 nan 8.270 nan 0.000 0.534 153 A N 1.907 124.724 122.820 -0.005 0.000 2.477 153 A HA 0.241 4.561 4.320 -0.001 0.000 0.246 153 A C -1.696 175.904 177.584 0.026 0.000 1.078 153 A CA -1.148 50.900 52.037 0.017 0.000 0.770 153 A CB 0.231 19.258 19.000 0.045 0.000 1.011 153 A HN -0.055 nan 8.150 nan 0.000 0.494 154 P HA -0.310 nan 4.420 nan 0.000 0.216 154 P C 1.402 178.687 177.300 -0.025 0.000 1.167 154 P CA 2.087 65.171 63.100 -0.027 0.000 0.933 154 P CB 0.018 31.704 31.700 -0.024 0.000 0.793 155 E N -0.922 119.284 120.200 0.009 0.000 2.147 155 E HA -0.248 4.102 4.350 -0.001 0.000 0.199 155 E C 2.022 178.620 176.600 -0.003 0.000 1.005 155 E CA 1.569 57.977 56.400 0.013 0.000 0.810 155 E CB -1.580 28.153 29.700 0.055 0.000 0.736 155 E HN 0.339 nan 8.360 nan 0.000 0.460 156 F N 2.323 122.190 119.950 -0.138 0.000 2.416 156 F HA -0.010 4.516 4.527 -0.001 0.000 0.296 156 F C 2.255 177.908 175.800 -0.245 0.000 1.099 156 F CA 1.070 58.928 58.000 -0.237 0.000 1.427 156 F CB 0.117 39.000 39.000 -0.196 0.000 1.079 156 F HN -0.047 nan 8.300 nan 0.000 0.536 157 V N -2.456 117.321 119.914 -0.228 0.000 2.970 157 V HA -0.099 4.021 4.120 -0.001 0.000 0.260 157 V C 2.012 177.872 176.094 -0.389 0.000 1.100 157 V CA 1.862 63.956 62.300 -0.344 0.000 1.122 157 V CB -1.174 30.528 31.823 -0.202 0.000 0.721 157 V HN 0.251 nan 8.190 nan 0.000 0.483 158 S N 0.345 115.865 115.700 -0.301 0.000 2.428 158 S HA -0.030 4.440 4.470 -0.001 0.000 0.230 158 S C 1.853 176.263 174.600 -0.316 0.000 1.014 158 S CA 1.462 59.514 58.200 -0.246 0.000 0.957 158 S CB 0.116 63.225 63.200 -0.152 0.000 0.784 158 S HN 0.518 nan 8.310 nan 0.000 0.499 159 V N 1.349 120.983 119.914 -0.467 0.000 2.331 159 V HA 0.073 4.192 4.120 -0.001 0.000 0.242 159 V C 0.824 176.539 176.094 -0.631 0.000 1.034 159 V CA 0.888 62.878 62.300 -0.516 0.000 1.027 159 V CB -0.294 31.099 31.823 -0.716 0.000 0.667 159 V HN 0.462 nan 8.190 nan 0.000 0.457 160 N N 0.617 118.746 118.700 -0.952 0.000 2.569 160 N HA 0.229 4.969 4.740 -0.001 0.000 0.254 160 N C -1.947 173.028 175.510 -0.892 0.000 1.004 160 N CA -1.519 50.961 53.050 -0.950 0.000 0.904 160 N CB 2.166 40.191 38.487 -0.770 0.000 1.165 160 N HN 0.032 nan 8.380 nan 0.000 0.513 161 P HA -0.203 nan 4.420 nan 0.000 0.219 161 P C 0.526 177.479 177.300 -0.578 0.000 1.146 161 P CA 1.290 63.964 63.100 -0.710 0.000 0.808 161 P CB 0.153 31.427 31.700 -0.710 0.000 0.779 162 N N -0.139 118.142 118.700 -0.698 0.000 2.494 162 N HA -0.012 4.728 4.740 -0.001 0.000 0.182 162 N C 0.336 175.725 175.510 -0.201 0.000 1.076 162 N CA 0.690 53.528 53.050 -0.353 0.000 0.908 162 N CB -0.188 38.172 38.487 -0.213 0.000 0.967 162 N HN -0.107 nan 8.380 nan 0.000 0.449 163 A N 0.570 123.258 122.820 -0.219 0.000 2.739 163 A HA -0.176 4.144 4.320 -0.001 0.000 0.296 163 A C -0.430 177.259 177.584 0.175 0.000 1.488 163 A CA 0.887 52.923 52.037 -0.002 0.000 0.746 163 A CB -1.300 17.648 19.000 -0.088 0.000 1.047 163 A HN 0.394 nan 8.150 nan 0.000 0.477 164 R N -1.344 119.296 120.500 0.232 0.000 2.799 164 R HA 0.728 5.068 4.340 -0.001 0.000 0.270 164 R C -0.054 176.463 176.300 0.362 0.000 1.010 164 R CA 0.001 56.225 56.100 0.207 0.000 0.916 164 R CB 1.597 31.948 30.300 0.086 0.000 1.228 164 R HN 1.034 nan 8.270 nan 0.000 0.469 165 V N -0.951 119.146 119.914 0.304 0.000 2.850 165 V HA 0.724 4.843 4.120 -0.001 0.000 0.315 165 V C -2.092 174.139 176.094 0.228 0.000 1.064 165 V CA -1.958 60.550 62.300 0.347 0.000 0.979 165 V CB 1.626 33.656 31.823 0.345 0.000 1.039 165 V HN 0.623 nan 8.190 nan 0.000 0.452 166 P HA 0.660 nan 4.420 nan 0.000 0.276 166 P C -0.765 176.690 177.300 0.258 0.000 1.252 166 P CA -0.281 62.949 63.100 0.216 0.000 0.802 166 P CB 1.677 33.449 31.700 0.120 0.000 1.035 167 A N 0.821 123.826 122.820 0.308 0.000 2.574 167 A HA 0.654 4.974 4.320 -0.001 0.000 0.297 167 A C -1.876 175.890 177.584 0.304 0.000 1.062 167 A CA -0.557 51.642 52.037 0.270 0.000 0.686 167 A CB 1.335 20.451 19.000 0.194 0.000 1.285 167 A HN 0.495 nan 8.150 nan 0.000 0.403 168 L N 2.523 123.855 121.223 0.181 0.000 2.438 168 L HA 0.672 5.011 4.340 -0.001 0.000 0.270 168 L C -1.519 175.395 176.870 0.075 0.000 0.972 168 L CA -0.393 54.529 54.840 0.136 0.000 0.831 168 L CB 1.702 43.779 42.059 0.031 0.000 1.273 168 L HN 0.575 nan 8.230 nan 0.000 0.405 169 I N 3.922 124.525 120.570 0.055 0.000 2.312 169 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 169 I C -0.098 175.819 176.117 -0.333 0.000 1.008 169 I CA -0.310 60.918 61.300 -0.119 0.000 1.226 169 I CB 1.074 38.994 38.000 -0.134 0.000 1.371 169 I HN 0.578 nan 8.210 nan 0.000 0.468 170 D N 6.592 126.846 120.400 -0.243 0.000 2.453 170 D HA 0.057 4.697 4.640 -0.001 0.000 0.223 170 D C 1.334 177.434 176.300 -0.332 0.000 1.183 170 D CA -0.176 53.631 54.000 -0.322 0.000 0.933 170 D CB 0.436 41.185 40.800 -0.086 0.000 1.038 170 D HN 0.337 nan 8.370 nan 0.000 0.513 171 H N 2.466 121.384 119.070 -0.253 0.000 2.319 171 H HA -0.137 4.418 4.556 -0.001 0.000 0.297 171 H C 1.914 177.153 175.328 -0.148 0.000 1.097 171 H CA 1.525 57.479 56.048 -0.156 0.000 1.285 171 H CB -0.337 29.344 29.762 -0.135 0.000 1.368 171 H HN 0.547 nan 8.280 nan 0.000 0.495 172 G N 0.400 109.134 108.800 -0.109 0.000 2.462 172 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.220 172 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.220 172 G C 1.257 176.133 174.900 -0.040 0.000 1.121 172 G CA 0.363 45.419 45.100 -0.074 0.000 0.758 172 G HN 0.300 nan 8.290 nan 0.000 0.559 173 M N 1.105 120.674 119.600 -0.052 0.000 3.242 173 M HA 0.187 4.667 4.480 -0.001 0.000 0.250 173 M C 0.286 176.584 176.300 -0.004 0.000 1.239 173 M CA -0.165 55.130 55.300 -0.007 0.000 1.205 173 M CB 0.300 32.919 32.600 0.030 0.000 1.189 173 M HN 0.050 nan 8.290 nan 0.000 0.531 174 D N 2.146 122.548 120.400 0.004 0.000 2.772 174 D HA -0.244 4.395 4.640 -0.001 0.000 0.233 174 D C -0.513 175.799 176.300 0.020 0.000 1.143 174 D CA 1.004 55.013 54.000 0.015 0.000 0.700 174 D CB -1.419 39.388 40.800 0.012 0.000 1.076 174 D HN 0.827 nan 8.370 nan 0.000 0.430 175 N N -1.875 116.839 118.700 0.023 0.000 2.758 175 N HA -0.270 4.470 4.740 -0.001 0.000 0.248 175 N C 0.059 175.558 175.510 -0.019 0.000 1.076 175 N CA 0.437 53.502 53.050 0.024 0.000 0.696 175 N CB -0.754 37.787 38.487 0.091 0.000 0.979 175 N HN 0.402 nan 8.380 nan 0.000 0.550 176 L N 0.574 121.769 121.223 -0.047 0.000 2.490 176 L HA 0.213 4.553 4.340 -0.001 0.000 0.274 176 L C 0.001 176.825 176.870 -0.076 0.000 1.201 176 L CA 0.725 55.532 54.840 -0.055 0.000 0.869 176 L CB 1.054 43.073 42.059 -0.066 0.000 1.123 176 L HN 0.057 nan 8.230 nan 0.000 0.484 177 S N 5.725 121.398 115.700 -0.044 0.000 2.433 177 S HA 0.667 5.137 4.470 -0.001 0.000 0.310 177 S C -0.568 174.035 174.600 0.004 0.000 1.097 177 S CA -0.337 57.854 58.200 -0.016 0.000 1.103 177 S CB 0.710 63.908 63.200 -0.004 0.000 0.992 177 S HN 0.441 nan 8.310 nan 0.000 0.469 178 I N 3.980 124.522 120.570 -0.047 0.000 2.406 178 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 178 I C 0.692 176.815 176.117 0.010 0.000 0.999 178 I CA -0.508 60.717 61.300 -0.125 0.000 1.124 178 I CB 1.085 38.918 38.000 -0.278 0.000 1.289 178 I HN 0.824 nan 8.210 nan 0.000 0.441 179 W N 2.883 124.117 121.300 -0.111 0.000 2.871 179 W HA 0.386 5.045 4.660 -0.001 0.000 0.267 179 W C 0.036 176.521 176.519 -0.057 0.000 1.180 179 W CA -0.079 57.210 57.345 -0.093 0.000 1.463 179 W CB -0.131 29.247 29.460 -0.136 0.000 0.966 179 W HN 0.309 nan 8.180 nan 0.000 0.605 180 E N 2.092 122.162 120.200 -0.216 0.000 2.283 180 E HA 0.050 4.400 4.350 -0.001 0.000 0.278 180 E C 1.463 178.001 176.600 -0.103 0.000 1.027 180 E CA 0.397 56.725 56.400 -0.121 0.000 0.843 180 E CB 2.294 31.831 29.700 -0.271 0.000 1.062 180 E HN -0.007 nan 8.360 nan 0.000 0.401 181 S N 2.481 118.160 115.700 -0.035 0.000 2.392 181 S HA -0.197 4.273 4.470 -0.001 0.000 0.232 181 S C 1.799 176.338 174.600 -0.103 0.000 1.041 181 S CA 1.692 59.870 58.200 -0.038 0.000 1.026 181 S CB -0.360 62.849 63.200 0.016 0.000 0.845 181 S HN 0.623 nan 8.310 nan 0.000 0.465 182 G N 0.941 109.645 108.800 -0.161 0.000 2.408 182 G HA2 0.162 4.121 3.960 -0.001 0.000 0.217 182 G HA3 0.162 4.121 3.960 -0.001 0.000 0.217 182 G C 1.713 176.469 174.900 -0.242 0.000 1.150 182 G CA 0.776 45.732 45.100 -0.239 0.000 0.776 182 G HN 0.850 nan 8.290 nan 0.000 0.542 183 A N 0.685 123.360 122.820 -0.242 0.000 1.930 183 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 183 A C 2.364 179.853 177.584 -0.159 0.000 1.175 183 A CA 1.043 52.946 52.037 -0.223 0.000 0.627 183 A CB -0.292 18.523 19.000 -0.308 0.000 0.815 183 A HN 0.373 nan 8.150 nan 0.000 0.443 184 I N -0.140 120.343 120.570 -0.145 0.000 2.179 184 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 184 I C 2.354 178.419 176.117 -0.086 0.000 1.088 184 I CA 1.077 62.317 61.300 -0.099 0.000 1.357 184 I CB -0.375 37.573 38.000 -0.085 0.000 1.051 184 I HN 0.291 nan 8.210 nan 0.000 0.409 185 L N 0.214 121.364 121.223 -0.123 0.000 2.017 185 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 185 L C 2.590 179.330 176.870 -0.216 0.000 1.073 185 L CA 1.487 56.238 54.840 -0.149 0.000 0.745 185 L CB -0.657 41.316 42.059 -0.144 0.000 0.894 185 L HN 0.303 nan 8.230 nan 0.000 0.432 186 L N -1.016 120.066 121.223 -0.234 0.000 2.131 186 L HA -0.259 4.080 4.340 -0.001 0.000 0.210 186 L C 2.756 179.479 176.870 -0.245 0.000 1.092 186 L CA 1.119 55.761 54.840 -0.329 0.000 0.759 186 L CB -0.795 41.125 42.059 -0.231 0.000 0.903 186 L HN 0.433 nan 8.230 nan 0.000 0.435 187 H N 0.684 119.631 119.070 -0.205 0.000 2.326 187 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 187 H C 2.303 177.557 175.328 -0.124 0.000 1.081 187 H CA 1.523 57.487 56.048 -0.140 0.000 1.334 187 H CB 0.141 29.835 29.762 -0.114 0.000 1.385 187 H HN 0.257 nan 8.280 nan 0.000 0.504 188 L N 0.927 122.101 121.223 -0.082 0.000 1.994 188 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 188 L C 3.060 179.925 176.870 -0.009 0.000 1.071 188 L CA 1.539 56.336 54.840 -0.071 0.000 0.745 188 L CB -0.621 41.410 42.059 -0.046 0.000 0.892 188 L HN 0.230 nan 8.230 nan 0.000 0.431 189 V N -2.902 116.911 119.914 -0.169 0.000 2.515 189 V HA -0.189 3.930 4.120 -0.001 0.000 0.250 189 V C 1.923 177.923 176.094 -0.156 0.000 1.058 189 V CA 2.100 64.278 62.300 -0.203 0.000 1.064 189 V CB -0.926 30.588 31.823 -0.516 0.000 0.675 189 V HN 0.374 nan 8.190 nan 0.000 0.461 190 N N 0.952 119.494 118.700 -0.262 0.000 2.142 190 N HA -0.122 4.617 4.740 -0.001 0.000 0.186 190 N C 1.757 177.298 175.510 0.051 0.000 1.023 190 N CA 1.632 54.646 53.050 -0.060 0.000 0.852 190 N CB -0.342 38.080 38.487 -0.109 0.000 0.998 190 N HN 0.565 nan 8.380 nan 0.000 0.424 191 K N -0.284 120.076 120.400 -0.066 0.000 2.057 191 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 191 K C 1.935 178.662 176.600 0.211 0.000 1.049 191 K CA 1.162 57.442 56.287 -0.012 0.000 0.931 191 K CB -0.513 31.890 32.500 -0.162 0.000 0.714 191 K HN 0.260 nan 8.250 nan 0.000 0.440 192 Y N -0.476 119.962 120.300 0.230 0.000 2.163 192 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 192 Y C 2.106 178.123 175.900 0.195 0.000 1.136 192 Y CA 1.998 60.235 58.100 0.229 0.000 1.147 192 Y CB -0.502 38.030 38.460 0.120 0.000 0.987 192 Y HN 0.245 nan 8.280 nan 0.000 0.509 193 Y N 1.500 121.935 120.300 0.224 0.000 2.165 193 Y HA -0.275 4.275 4.550 -0.001 0.000 0.286 193 Y C 2.507 178.437 175.900 0.050 0.000 1.155 193 Y CA 2.287 60.490 58.100 0.171 0.000 1.164 193 Y CB -0.673 37.972 38.460 0.310 0.000 0.978 193 Y HN 0.171 nan 8.280 nan 0.000 0.513 194 K N 0.092 120.477 120.400 -0.026 0.000 2.097 194 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 194 K C 1.877 178.388 176.600 -0.148 0.000 1.049 194 K CA 1.884 58.084 56.287 -0.145 0.000 0.933 194 K CB -0.131 32.352 32.500 -0.028 0.000 0.717 194 K HN 0.480 nan 8.250 nan 0.000 0.442 195 E N -1.036 119.095 120.200 -0.117 0.000 2.170 195 E HA -0.051 4.299 4.350 -0.001 0.000 0.191 195 E C 1.383 177.861 176.600 -0.205 0.000 0.981 195 E CA 1.187 57.511 56.400 -0.126 0.000 0.830 195 E CB 0.414 30.073 29.700 -0.067 0.000 0.775 195 E HN 0.255 nan 8.360 nan 0.000 0.470 196 T N -1.570 112.794 114.554 -0.316 0.000 3.023 196 T HA 0.152 4.502 4.350 -0.001 0.000 0.249 196 T C 1.287 175.882 174.700 -0.175 0.000 1.050 196 T CA 0.635 62.552 62.100 -0.304 0.000 1.088 196 T CB 0.807 69.330 68.868 -0.574 0.000 0.946 196 T HN 0.363 nan 8.240 nan 0.000 0.480 197 G N 2.254 110.936 108.800 -0.196 0.000 2.176 197 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.253 197 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.253 197 G C 0.056 175.033 174.900 0.128 0.000 0.979 197 G CA 0.121 45.123 45.100 -0.164 0.000 0.641 197 G HN 0.598 nan 8.290 nan 0.000 0.530 198 N N 1.093 119.923 118.700 0.216 0.000 2.476 198 N HA 0.469 5.209 4.740 -0.001 0.000 0.257 198 N C -2.401 173.410 175.510 0.500 0.000 0.970 198 N CA -1.895 51.349 53.050 0.324 0.000 0.938 198 N CB 1.847 40.477 38.487 0.239 0.000 1.144 198 N HN 0.010 nan 8.380 nan 0.000 0.500 199 P HA 0.028 nan 4.420 nan 0.000 0.232 199 P C 0.013 177.428 177.300 0.191 0.000 1.738 199 P CA -0.013 63.192 63.100 0.174 0.000 0.948 199 P CB -0.115 31.424 31.700 -0.268 0.000 1.943 200 L N 2.346 123.711 121.223 0.236 0.000 2.559 200 L HA -0.045 4.294 4.340 -0.001 0.000 0.274 200 L C 1.464 178.332 176.870 -0.004 0.000 1.205 200 L CA 0.276 55.130 54.840 0.025 0.000 0.907 200 L CB -0.159 41.763 42.059 -0.229 0.000 1.153 200 L HN 0.283 nan 8.230 nan 0.000 0.490 201 L N 3.473 124.673 121.223 -0.038 0.000 4.367 201 L HA -0.314 4.025 4.340 -0.001 0.000 0.424 201 L C 0.239 177.206 176.870 0.162 0.000 1.152 201 L CA 0.812 55.636 54.840 -0.027 0.000 0.974 201 L CB -1.820 40.180 42.059 -0.098 0.000 2.012 201 L HN 0.761 nan 8.230 nan 0.000 0.922 202 W N -1.086 120.156 121.300 -0.097 0.000 3.898 202 W HA 0.614 5.274 4.660 -0.001 0.000 0.387 202 W C -0.438 176.011 176.519 -0.117 0.000 1.146 202 W CA 0.053 57.344 57.345 -0.091 0.000 1.065 202 W CB 1.720 31.123 29.460 -0.095 0.000 1.660 202 W HN -0.192 nan 8.180 nan 0.000 0.627 203 S N 0.035 115.317 115.700 -0.698 0.000 2.537 203 S HA 0.152 4.622 4.470 -0.001 0.000 0.271 203 S C -0.570 173.475 174.600 -0.924 0.000 1.148 203 S CA -0.124 57.669 58.200 -0.679 0.000 0.868 203 S CB 1.251 64.120 63.200 -0.552 0.000 1.115 203 S HN 0.467 nan 8.310 nan 0.000 0.461 204 D N 1.255 121.312 120.400 -0.572 0.000 2.354 204 D HA 0.143 4.783 4.640 -0.001 0.000 0.209 204 D C 0.154 176.289 176.300 -0.276 0.000 1.015 204 D CA 0.053 53.779 54.000 -0.456 0.000 0.867 204 D CB -0.053 40.648 40.800 -0.166 0.000 0.933 204 D HN 0.436 nan 8.370 nan 0.000 0.520 205 D N -0.061 120.168 120.400 -0.285 0.000 2.249 205 D HA 0.081 4.721 4.640 -0.001 0.000 0.246 205 D C 1.006 177.171 176.300 -0.225 0.000 1.114 205 D CA -0.629 53.255 54.000 -0.192 0.000 0.854 205 D CB 1.142 41.854 40.800 -0.146 0.000 1.132 205 D HN -0.093 nan 8.370 nan 0.000 0.461 206 L N 4.869 126.005 121.223 -0.145 0.000 2.079 206 L HA -0.054 4.286 4.340 -0.001 0.000 0.210 206 L C 1.946 178.753 176.870 -0.105 0.000 1.081 206 L CA 2.331 57.099 54.840 -0.119 0.000 0.752 206 L CB -0.778 41.249 42.059 -0.054 0.000 0.896 206 L HN 0.614 nan 8.230 nan 0.000 0.433 207 A N -1.030 121.739 122.820 -0.085 0.000 1.902 207 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 207 A C 2.013 179.556 177.584 -0.067 0.000 1.181 207 A CA 1.788 53.789 52.037 -0.060 0.000 0.623 207 A CB -0.753 18.221 19.000 -0.044 0.000 0.818 207 A HN 0.503 nan 8.150 nan 0.000 0.443 208 D N -0.399 119.934 120.400 -0.112 0.000 2.117 208 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 208 D C 2.218 178.424 176.300 -0.156 0.000 0.987 208 D CA 1.338 55.268 54.000 -0.117 0.000 0.829 208 D CB -0.402 40.294 40.800 -0.173 0.000 0.961 208 D HN 0.603 nan 8.370 nan 0.000 0.460 209 Q N 0.302 119.915 119.800 -0.311 0.000 2.096 209 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 209 Q C 2.290 178.291 176.000 0.001 0.000 0.982 209 Q CA 1.767 57.338 55.803 -0.386 0.000 0.850 209 Q CB -0.144 28.294 28.738 -0.500 0.000 0.901 209 Q HN 0.315 nan 8.270 nan 0.000 0.422 210 S N 0.441 116.143 115.700 0.005 0.000 2.368 210 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 210 S C 1.906 176.560 174.600 0.090 0.000 1.030 210 S CA 0.817 59.052 58.200 0.059 0.000 0.999 210 S CB -0.169 63.039 63.200 0.012 0.000 0.844 210 S HN 0.242 nan 8.310 nan 0.000 0.459 211 Q N 1.252 121.102 119.800 0.084 0.000 2.079 211 Q HA 0.114 4.454 4.340 -0.001 0.000 0.200 211 Q C 2.396 178.578 176.000 0.303 0.000 0.974 211 Q CA 1.298 57.190 55.803 0.148 0.000 0.840 211 Q CB -0.638 28.199 28.738 0.165 0.000 0.898 211 Q HN 0.646 nan 8.270 nan 0.000 0.430 212 I N 1.080 121.830 120.570 0.299 0.000 2.286 212 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 212 I C 1.824 178.198 176.117 0.428 0.000 1.115 212 I CA 1.130 62.673 61.300 0.405 0.000 1.392 212 I CB -0.324 37.928 38.000 0.421 0.000 1.065 212 I HN 0.279 nan 8.210 nan 0.000 0.418 213 N N 0.492 119.425 118.700 0.389 0.000 2.188 213 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 213 N C 2.004 177.774 175.510 0.434 0.000 1.018 213 N CA 0.968 54.267 53.050 0.415 0.000 0.858 213 N CB -0.130 38.610 38.487 0.420 0.000 0.989 213 N HN 0.326 nan 8.380 nan 0.000 0.426 214 A N 0.810 123.784 122.820 0.257 0.000 1.865 214 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 214 A C 1.695 179.371 177.584 0.153 0.000 1.191 214 A CA 1.237 53.330 52.037 0.093 0.000 0.623 214 A CB -1.153 17.758 19.000 -0.147 0.000 0.826 214 A HN 0.452 nan 8.150 nan 0.000 0.444 215 W N -0.910 120.554 121.300 0.274 0.000 2.402 215 W HA -0.028 4.633 4.660 0.000 0.000 0.286 215 W C 1.995 178.746 176.519 0.385 0.000 1.221 215 W CA 0.779 58.354 57.345 0.383 0.000 1.257 215 W CB -0.242 29.434 29.460 0.361 0.000 1.120 215 W HN 0.376 nan 8.180 nan 0.000 0.551 216 L N -1.139 120.366 121.223 0.470 0.000 2.072 216 L HA -0.051 4.289 4.340 -0.001 0.000 0.205 216 L C 1.996 178.908 176.870 0.071 0.000 1.079 216 L CA 1.818 56.781 54.840 0.205 0.000 0.752 216 L CB -1.022 41.097 42.059 0.100 0.000 0.906 216 L HN -0.082 nan 8.230 nan 0.000 0.436 217 F N -1.667 118.362 119.950 0.132 0.000 2.186 217 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 217 F C 2.259 178.127 175.800 0.113 0.000 1.090 217 F CA 1.587 59.635 58.000 0.081 0.000 1.307 217 F CB -0.544 38.496 39.000 0.068 0.000 1.019 217 F HN 0.144 nan 8.300 nan 0.000 0.489 218 F N 0.977 121.046 119.950 0.198 0.000 2.126 218 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 218 F C 2.576 178.419 175.800 0.072 0.000 1.096 218 F CA 1.768 59.847 58.000 0.132 0.000 1.255 218 F CB -0.761 38.330 39.000 0.151 0.000 0.997 218 F HN -0.042 nan 8.300 nan 0.000 0.479 219 Q N 0.186 119.908 119.800 -0.130 0.000 2.016 219 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 219 Q C 2.324 178.084 176.000 -0.400 0.000 0.978 219 Q CA 2.667 58.117 55.803 -0.589 0.000 0.833 219 Q CB -0.697 27.434 28.738 -1.011 0.000 0.895 219 Q HN 0.560 nan 8.270 nan 0.000 0.427 220 T N -1.843 112.559 114.554 -0.254 0.000 2.951 220 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 220 T C 1.898 176.507 174.700 -0.152 0.000 1.073 220 T CA 1.575 63.552 62.100 -0.205 0.000 1.134 220 T CB -0.206 68.549 68.868 -0.188 0.000 0.884 220 T HN 0.293 nan 8.240 nan 0.000 0.479 221 S N -0.217 115.432 115.700 -0.085 0.000 2.506 221 S HA 0.431 4.901 4.470 -0.001 0.000 0.219 221 S C 1.991 176.556 174.600 -0.058 0.000 1.031 221 S CA 0.212 58.398 58.200 -0.024 0.000 0.911 221 S CB -0.038 63.225 63.200 0.104 0.000 0.812 221 S HN 0.602 nan 8.310 nan 0.000 0.497 222 G N -0.296 108.415 108.800 -0.148 0.000 3.104 222 G HA2 0.198 4.158 3.960 -0.001 0.000 0.237 222 G HA3 0.198 4.158 3.960 -0.001 0.000 0.237 222 G C 0.973 175.700 174.900 -0.289 0.000 1.035 222 G CA 0.013 45.005 45.100 -0.179 0.000 0.844 222 G HN 0.523 nan 8.290 nan 0.000 0.531 223 H N 0.051 118.820 119.070 -0.501 0.000 2.426 223 H HA 0.307 4.863 4.556 -0.001 0.000 0.286 223 H C 2.450 177.459 175.328 -0.530 0.000 0.990 223 H CA 0.943 56.700 56.048 -0.485 0.000 1.237 223 H CB 0.365 29.781 29.762 -0.577 0.000 1.466 223 H HN 0.164 nan 8.280 nan 0.000 0.525 224 A N 1.950 124.391 122.820 -0.630 0.000 1.873 224 A HA 0.013 4.333 4.320 -0.001 0.000 0.215 224 A C -0.264 176.892 177.584 -0.713 0.000 1.186 224 A CA 1.099 52.466 52.037 -1.116 0.000 0.616 224 A CB -1.322 17.055 19.000 -1.038 0.000 0.823 224 A HN 0.401 nan 8.150 nan 0.000 0.442 225 P HA -0.167 nan 4.420 nan 0.000 0.215 225 P C 1.666 178.834 177.300 -0.221 0.000 1.157 225 P CA 1.244 64.198 63.100 -0.244 0.000 0.868 225 P CB -0.158 31.455 31.700 -0.145 0.000 0.788 226 M N -1.461 118.032 119.600 -0.179 0.000 2.117 226 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 226 M C 2.226 178.479 176.300 -0.079 0.000 1.065 226 M CA 1.663 56.931 55.300 -0.053 0.000 1.114 226 M CB -1.514 31.110 32.600 0.039 0.000 1.361 226 M HN -0.007 nan 8.290 nan 0.000 0.408 227 I N -0.268 120.186 120.570 -0.193 0.000 2.315 227 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 227 I C 2.559 178.688 176.117 0.019 0.000 1.117 227 I CA 1.253 62.509 61.300 -0.073 0.000 1.404 227 I CB -0.893 37.025 38.000 -0.138 0.000 1.071 227 I HN 0.327 nan 8.210 nan 0.000 0.419 228 G N 0.030 108.782 108.800 -0.079 0.000 2.408 228 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 228 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 228 G C 1.562 176.450 174.900 -0.020 0.000 1.150 228 G CA 0.352 45.464 45.100 0.019 0.000 0.776 228 G HN 0.258 nan 8.290 nan 0.000 0.542 229 Q N 0.526 120.208 119.800 -0.196 0.000 2.230 229 Q HA 0.169 4.509 4.340 -0.001 0.000 0.202 229 Q C 2.788 178.727 176.000 -0.101 0.000 0.963 229 Q CA 1.106 56.679 55.803 -0.384 0.000 0.866 229 Q CB -0.654 27.369 28.738 -1.191 0.000 0.931 229 Q HN 0.451 nan 8.270 nan 0.000 0.452 230 A N 0.505 123.355 122.820 0.050 0.000 1.898 230 A HA -0.087 4.233 4.320 -0.001 0.000 0.216 230 A C 2.181 179.923 177.584 0.265 0.000 1.181 230 A CA 0.902 53.092 52.037 0.255 0.000 0.620 230 A CB -0.604 18.543 19.000 0.245 0.000 0.819 230 A HN 0.320 nan 8.150 nan 0.000 0.442 231 L N -1.504 119.889 121.223 0.283 0.000 2.056 231 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 231 L C 2.644 179.798 176.870 0.474 0.000 1.078 231 L CA 1.726 56.824 54.840 0.429 0.000 0.749 231 L CB -0.676 41.643 42.059 0.433 0.000 0.901 231 L HN 0.644 nan 8.230 nan 0.000 0.433 232 H N 0.167 119.391 119.070 0.256 0.000 2.270 232 H HA -0.203 4.352 4.556 -0.001 0.000 0.299 232 H C 2.031 177.422 175.328 0.104 0.000 1.077 232 H CA 1.965 58.134 56.048 0.200 0.000 1.294 232 H CB -0.427 29.239 29.762 -0.160 0.000 1.371 232 H HN 0.164 nan 8.280 nan 0.000 0.491 233 F N -0.148 119.813 119.950 0.018 0.000 2.333 233 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 233 F C 2.845 178.583 175.800 -0.103 0.000 1.083 233 F CA 1.229 59.178 58.000 -0.086 0.000 1.395 233 F CB -0.050 38.949 39.000 -0.002 0.000 1.056 233 F HN 0.157 nan 8.300 nan 0.000 0.529 234 R N -1.172 119.351 120.500 0.038 0.000 2.140 234 R HA -0.057 4.282 4.340 -0.001 0.000 0.213 234 R C 1.101 177.089 176.300 -0.521 0.000 1.059 234 R CA 1.370 57.324 56.100 -0.244 0.000 1.000 234 R CB -0.096 29.996 30.300 -0.346 0.000 0.910 234 R HN 0.286 nan 8.270 nan 0.000 0.455 235 Y N -2.661 117.473 120.300 -0.277 0.000 2.512 235 Y HA 0.260 4.809 4.550 -0.001 0.000 0.268 235 Y C 0.555 175.933 175.900 -0.870 0.000 1.102 235 Y CA -0.260 57.437 58.100 -0.672 0.000 1.261 235 Y CB 0.757 38.536 38.460 -1.135 0.000 1.250 235 Y HN -0.062 nan 8.280 nan 0.000 0.506 236 F N -2.135 117.819 119.950 0.007 0.000 2.746 236 F HA 0.222 4.749 4.527 -0.001 0.000 0.320 236 F C 0.865 176.501 175.800 -0.273 0.000 1.097 236 F CA -0.516 57.441 58.000 -0.072 0.000 1.195 236 F CB -0.052 38.988 39.000 0.068 0.000 1.056 236 F HN -0.025 nan 8.300 nan 0.000 0.562 237 H N 1.244 120.031 119.070 -0.472 0.000 2.690 237 H HA 0.025 4.580 4.556 -0.001 0.000 0.365 237 H C 1.434 176.738 175.328 -0.042 0.000 1.142 237 H CA 0.727 56.553 56.048 -0.371 0.000 1.417 237 H CB 1.540 31.157 29.762 -0.243 0.000 1.446 237 H HN 0.220 nan 8.280 nan 0.000 0.599 238 S N 2.464 117.902 115.700 -0.438 0.000 2.507 238 S HA -0.078 4.392 4.470 -0.001 0.000 0.235 238 S C 0.720 175.279 174.600 -0.067 0.000 0.988 238 S CA 0.566 58.647 58.200 -0.198 0.000 0.944 238 S CB 0.292 63.367 63.200 -0.208 0.000 0.762 238 S HN 0.679 nan 8.310 nan 0.000 0.526 239 Q N -0.088 119.741 119.800 0.047 0.000 2.456 239 Q HA 0.415 4.755 4.340 -0.001 0.000 0.284 239 Q C -1.708 174.436 176.000 0.240 0.000 1.061 239 Q CA -0.982 54.920 55.803 0.165 0.000 0.799 239 Q CB 1.125 29.987 28.738 0.206 0.000 1.445 239 Q HN 0.004 nan 8.270 nan 0.000 0.411 240 K N 3.021 123.500 120.400 0.131 0.000 2.281 240 K HA 0.471 4.791 4.320 -0.001 0.000 0.272 240 K C -0.868 175.773 176.600 0.068 0.000 1.048 240 K CA -0.116 56.225 56.287 0.090 0.000 0.898 240 K CB 0.416 32.932 32.500 0.028 0.000 1.128 240 K HN 0.503 nan 8.250 nan 0.000 0.460 241 I N 2.022 122.626 120.570 0.057 0.000 2.448 241 I HA 0.178 4.348 4.170 -0.001 0.000 0.281 241 I C 1.161 177.235 176.117 -0.072 0.000 1.027 241 I CA -0.562 60.725 61.300 -0.021 0.000 1.111 241 I CB 1.897 39.856 38.000 -0.068 0.000 1.236 241 I HN 0.545 nan 8.210 nan 0.000 0.452 242 A N 4.112 126.899 122.820 -0.055 0.000 1.933 242 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 242 A C 2.395 179.925 177.584 -0.089 0.000 1.175 242 A CA 2.240 54.242 52.037 -0.058 0.000 0.628 242 A CB -0.539 18.436 19.000 -0.041 0.000 0.814 242 A HN 0.789 nan 8.150 nan 0.000 0.444 243 S N 0.303 115.938 115.700 -0.109 0.000 2.383 243 S HA -0.053 4.416 4.470 -0.001 0.000 0.229 243 S C 2.057 176.532 174.600 -0.208 0.000 1.030 243 S CA 1.529 59.649 58.200 -0.133 0.000 1.002 243 S CB -0.710 62.416 63.200 -0.123 0.000 0.829 243 S HN 0.929 nan 8.310 nan 0.000 0.467 244 A N 1.451 124.088 122.820 -0.304 0.000 1.872 244 A HA 0.142 4.462 4.320 -0.001 0.000 0.214 244 A C 2.447 179.886 177.584 -0.241 0.000 1.187 244 A CA 1.433 53.165 52.037 -0.508 0.000 0.614 244 A CB -1.081 17.213 19.000 -1.176 0.000 0.826 244 A HN 0.448 nan 8.150 nan 0.000 0.442 245 V N 0.237 120.091 119.914 -0.100 0.000 2.295 245 V HA -0.284 3.836 4.120 -0.001 0.000 0.246 245 V C 2.546 178.672 176.094 0.053 0.000 1.049 245 V CA 2.349 64.696 62.300 0.079 0.000 1.024 245 V CB -0.747 31.104 31.823 0.045 0.000 0.648 245 V HN 0.778 nan 8.190 nan 0.000 0.447 246 E N 0.385 120.569 120.200 -0.027 0.000 2.110 246 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 246 E C 2.417 178.974 176.600 -0.071 0.000 0.988 246 E CA 1.483 57.865 56.400 -0.030 0.000 0.804 246 E CB -0.124 29.547 29.700 -0.047 0.000 0.745 246 E HN 0.523 nan 8.360 nan 0.000 0.458 247 R N -0.466 119.922 120.500 -0.188 0.000 2.097 247 R HA -0.225 4.114 4.340 -0.001 0.000 0.236 247 R C 2.098 178.197 176.300 -0.335 0.000 1.135 247 R CA 2.215 58.107 56.100 -0.346 0.000 0.934 247 R CB -0.514 29.409 30.300 -0.629 0.000 0.846 247 R HN 0.297 nan 8.270 nan 0.000 0.431 248 Y N 0.528 120.849 120.300 0.035 0.000 2.220 248 Y HA -0.141 4.408 4.550 -0.001 0.000 0.291 248 Y C 2.881 178.829 175.900 0.079 0.000 1.129 248 Y CA 1.553 59.695 58.100 0.070 0.000 1.161 248 Y CB -0.469 38.060 38.460 0.115 0.000 0.997 248 Y HN 0.344 nan 8.280 nan 0.000 0.522 249 T N -2.391 112.283 114.554 0.201 0.000 2.788 249 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 249 T C 1.413 176.201 174.700 0.146 0.000 1.044 249 T CA 1.601 63.801 62.100 0.166 0.000 1.139 249 T CB -0.440 68.505 68.868 0.128 0.000 0.867 249 T HN 0.171 nan 8.240 nan 0.000 0.454 250 D N 1.229 121.687 120.400 0.097 0.000 2.097 250 D HA -0.076 4.563 4.640 -0.001 0.000 0.195 250 D C 2.225 178.596 176.300 0.119 0.000 0.989 250 D CA 1.447 55.501 54.000 0.090 0.000 0.827 250 D CB -0.436 40.384 40.800 0.033 0.000 0.966 250 D HN 0.485 nan 8.370 nan 0.000 0.456 251 E N 0.432 120.691 120.200 0.099 0.000 2.110 251 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 251 E C 2.004 178.701 176.600 0.162 0.000 0.988 251 E CA 0.566 57.037 56.400 0.119 0.000 0.804 251 E CB -0.191 29.572 29.700 0.104 0.000 0.745 251 E HN 0.049 nan 8.360 nan 0.000 0.458 252 V N 0.818 120.840 119.914 0.181 0.000 2.427 252 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 252 V C 2.337 178.631 176.094 0.333 0.000 1.051 252 V CA 2.076 64.505 62.300 0.215 0.000 1.048 252 V CB -0.468 31.478 31.823 0.206 0.000 0.666 252 V HN 0.248 nan 8.190 nan 0.000 0.456 253 R N -0.375 120.305 120.500 0.300 0.000 2.115 253 R HA -0.087 4.253 4.340 -0.001 0.000 0.226 253 R C 2.505 179.022 176.300 0.361 0.000 1.100 253 R CA 1.096 57.429 56.100 0.388 0.000 0.980 253 R CB -0.313 30.207 30.300 0.365 0.000 0.875 253 R HN 0.421 nan 8.270 nan 0.000 0.445 254 R N 0.793 121.452 120.500 0.265 0.000 2.073 254 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 254 R C 2.119 178.571 176.300 0.254 0.000 1.134 254 R CA 1.254 57.496 56.100 0.237 0.000 0.952 254 R CB -0.172 30.237 30.300 0.182 0.000 0.850 254 R HN 0.023 nan 8.270 nan 0.000 0.433 255 V N 0.284 120.349 119.914 0.252 0.000 2.287 255 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 255 V C 1.905 178.095 176.094 0.160 0.000 1.053 255 V CA 1.868 64.335 62.300 0.279 0.000 1.027 255 V CB -0.626 31.274 31.823 0.128 0.000 0.646 255 V HN 0.375 nan 8.190 nan 0.000 0.447 256 Y N 1.051 121.363 120.300 0.021 0.000 2.274 256 Y HA -0.106 4.444 4.550 -0.001 0.000 0.290 256 Y C 2.483 178.215 175.900 -0.279 0.000 1.145 256 Y CA 1.478 59.370 58.100 -0.346 0.000 1.203 256 Y CB -0.858 36.935 38.460 -1.112 0.000 0.984 256 Y HN 0.295 nan 8.280 nan 0.000 0.533 257 G N -0.866 108.036 108.800 0.170 0.000 2.432 257 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 257 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 257 G C 1.737 176.759 174.900 0.203 0.000 1.135 257 G CA 1.202 46.506 45.100 0.340 0.000 0.767 257 G HN 0.279 nan 8.290 nan 0.000 0.550 258 V N 1.168 121.196 119.914 0.189 0.000 2.307 258 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 258 V C 3.185 179.373 176.094 0.157 0.000 1.045 258 V CA 1.855 64.259 62.300 0.173 0.000 1.024 258 V CB -0.433 31.522 31.823 0.220 0.000 0.651 258 V HN 0.400 nan 8.190 nan 0.000 0.449 259 V N -0.767 119.199 119.914 0.088 0.000 2.515 259 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 259 V C 2.347 178.281 176.094 -0.266 0.000 1.058 259 V CA 2.278 64.447 62.300 -0.218 0.000 1.064 259 V CB -0.765 30.719 31.823 -0.564 0.000 0.675 259 V HN 0.576 nan 8.190 nan 0.000 0.461 260 E N 0.970 121.128 120.200 -0.070 0.000 2.051 260 E HA -0.260 4.090 4.350 -0.001 0.000 0.192 260 E C 2.197 178.799 176.600 0.005 0.000 0.991 260 E CA 2.359 58.777 56.400 0.031 0.000 0.799 260 E CB -0.545 29.336 29.700 0.301 0.000 0.748 260 E HN 0.658 nan 8.360 nan 0.000 0.449 261 M N -0.341 119.285 119.600 0.045 0.000 2.117 261 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 261 M C 2.108 178.404 176.300 -0.007 0.000 1.065 261 M CA 2.002 57.323 55.300 0.035 0.000 1.114 261 M CB -0.152 32.484 32.600 0.061 0.000 1.361 261 M HN 0.238 nan 8.290 nan 0.000 0.408 262 A N 0.715 123.522 122.820 -0.022 0.000 1.877 262 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 262 A C 1.998 179.482 177.584 -0.167 0.000 1.186 262 A CA 1.617 53.626 52.037 -0.046 0.000 0.620 262 A CB -1.051 17.940 19.000 -0.014 0.000 0.822 262 A HN 0.599 nan 8.150 nan 0.000 0.443 263 L N -0.753 120.295 121.223 -0.292 0.000 2.083 263 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 263 L C 3.075 179.844 176.870 -0.168 0.000 1.083 263 L CA 0.967 55.615 54.840 -0.319 0.000 0.752 263 L CB -0.582 41.205 42.059 -0.452 0.000 0.899 263 L HN 0.440 nan 8.230 nan 0.000 0.433 264 A N -0.194 122.564 122.820 -0.103 0.000 1.978 264 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 264 A C 2.182 179.739 177.584 -0.044 0.000 1.170 264 A CA 1.717 53.725 52.037 -0.048 0.000 0.636 264 A CB -0.370 18.623 19.000 -0.011 0.000 0.810 264 A HN 0.469 nan 8.150 nan 0.000 0.448 265 E N -1.248 118.924 120.200 -0.047 0.000 2.230 265 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 265 E C 2.220 178.794 176.600 -0.044 0.000 0.987 265 E CA 0.374 56.754 56.400 -0.033 0.000 0.841 265 E CB 0.006 29.696 29.700 -0.016 0.000 0.783 265 E HN 0.333 nan 8.360 nan 0.000 0.481 266 R N 0.723 121.180 120.500 -0.071 0.000 2.090 266 R HA -0.068 4.272 4.340 -0.001 0.000 0.228 266 R C 2.125 178.379 176.300 -0.076 0.000 1.110 266 R CA 1.027 57.081 56.100 -0.077 0.000 0.973 266 R CB -0.286 29.943 30.300 -0.119 0.000 0.869 266 R HN -0.049 nan 8.270 nan 0.000 0.440 267 R N 1.023 121.475 120.500 -0.079 0.000 2.070 267 R HA -0.083 4.256 4.340 -0.001 0.000 0.233 267 R C 1.958 178.233 176.300 -0.042 0.000 1.137 267 R CA 2.041 58.104 56.100 -0.060 0.000 0.945 267 R CB -0.522 29.750 30.300 -0.047 0.000 0.845 267 R HN 0.345 nan 8.270 nan 0.000 0.430 268 E N -0.384 119.795 120.200 -0.034 0.000 2.070 268 E HA -0.248 4.102 4.350 -0.001 0.000 0.197 268 E C 1.755 178.338 176.600 -0.029 0.000 1.004 268 E CA 1.567 57.953 56.400 -0.025 0.000 0.805 268 E CB -0.249 29.440 29.700 -0.019 0.000 0.744 268 E HN 0.463 nan 8.360 nan 0.000 0.451 269 A N 1.156 123.956 122.820 -0.034 0.000 1.883 269 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 269 A C 2.184 179.739 177.584 -0.048 0.000 1.186 269 A CA 1.539 53.555 52.037 -0.035 0.000 0.624 269 A CB -0.796 18.184 19.000 -0.033 0.000 0.822 269 A HN 0.384 nan 8.150 nan 0.000 0.444 270 L N 0.067 121.254 121.223 -0.061 0.000 2.012 270 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 270 L C 2.399 179.222 176.870 -0.079 0.000 1.073 270 L CA 2.147 56.934 54.840 -0.088 0.000 0.748 270 L CB -0.520 41.478 42.059 -0.102 0.000 0.891 270 L HN 0.169 nan 8.230 nan 0.000 0.431 271 V N -0.423 119.462 119.914 -0.049 0.000 2.392 271 V HA -0.335 3.785 4.120 -0.001 0.000 0.249 271 V C 2.478 178.553 176.094 -0.031 0.000 1.059 271 V CA 2.134 64.416 62.300 -0.031 0.000 1.051 271 V CB -0.681 31.134 31.823 -0.014 0.000 0.658 271 V HN 0.481 nan 8.190 nan 0.000 0.455 272 M N -0.357 119.225 119.600 -0.031 0.000 2.748 272 M HA -0.040 4.440 4.480 -0.001 0.000 0.241 272 M C 0.625 176.905 176.300 -0.033 0.000 1.080 272 M CA 0.938 56.222 55.300 -0.026 0.000 1.068 272 M CB -0.101 32.486 32.600 -0.023 0.000 1.536 272 M HN 0.282 nan 8.290 nan 0.000 0.540 273 E N 1.005 121.177 120.200 -0.048 0.000 3.105 273 E HA 0.198 4.548 4.350 -0.001 0.000 0.219 273 E C -0.033 176.532 176.600 -0.059 0.000 1.064 273 E CA -0.375 55.990 56.400 -0.059 0.000 1.342 273 E CB 0.172 29.820 29.700 -0.087 0.000 1.295 273 E HN 0.200 nan 8.360 nan 0.000 0.438 297 Y N 1.636 121.955 120.300 0.032 0.000 2.571 297 Y HA 0.484 5.034 4.550 -0.001 0.000 0.341 297 Y C -1.928 173.902 175.900 -0.117 0.000 1.076 297 Y CA -1.072 57.021 58.100 -0.012 0.000 1.029 297 Y CB 2.330 40.769 38.460 -0.034 0.000 1.308 297 Y HN 0.087 nan 8.280 nan 0.000 0.461 298 P HA 0.338 nan 4.420 nan 0.000 0.284 298 P C -1.184 175.732 177.300 -0.640 0.000 1.253 298 P CA -0.187 62.460 63.100 -0.756 0.000 0.800 298 P CB 1.991 33.021 31.700 -1.117 0.000 0.961 299 V N 3.164 122.589 119.914 -0.815 0.000 2.715 299 V HA 0.484 4.603 4.120 -0.001 0.000 0.310 299 V C -0.677 174.914 176.094 -0.838 0.000 1.054 299 V CA -0.312 61.621 62.300 -0.611 0.000 0.928 299 V CB 1.741 33.372 31.823 -0.320 0.000 1.007 299 V HN 0.637 nan 8.190 nan 0.000 0.437 300 W N 2.864 124.139 121.300 -0.041 0.000 2.962 300 W HA 0.571 5.230 4.660 -0.001 0.000 0.341 300 W C 0.812 177.232 176.519 -0.164 0.000 1.155 300 W CA -0.715 56.614 57.345 -0.027 0.000 1.165 300 W CB 1.504 30.981 29.460 0.029 0.000 1.435 300 W HN 0.342 nan 8.180 nan 0.000 0.546 301 L N 1.173 122.414 121.223 0.030 0.000 2.083 301 L HA -0.045 4.295 4.340 -0.001 0.000 0.209 301 L C 0.314 177.128 176.870 -0.093 0.000 1.083 301 L CA 1.014 55.651 54.840 -0.337 0.000 0.752 301 L CB -0.569 41.044 42.059 -0.744 0.000 0.899 301 L HN 0.159 nan 8.230 nan 0.000 0.433 302 V N -1.184 118.769 119.914 0.065 0.000 2.760 302 V HA 0.499 4.619 4.120 -0.001 0.000 0.309 302 V C 0.637 176.785 176.094 0.091 0.000 1.077 302 V CA -0.394 61.972 62.300 0.110 0.000 0.910 302 V CB 1.372 33.293 31.823 0.163 0.000 1.008 302 V HN 0.336 nan 8.190 nan 0.000 0.424 303 G N 2.793 111.634 108.800 0.068 0.000 2.258 303 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.274 303 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.274 303 G C 0.178 175.116 174.900 0.064 0.000 1.021 303 G CA 0.458 45.583 45.100 0.041 0.000 0.798 303 G HN 1.031 nan 8.290 nan 0.000 0.507 304 D N -1.215 119.255 120.400 0.116 0.000 2.686 304 D HA -0.187 4.453 4.640 -0.001 0.000 0.235 304 D C 0.668 177.104 176.300 0.228 0.000 1.160 304 D CA 2.118 56.228 54.000 0.183 0.000 0.645 304 D CB -1.028 39.829 40.800 0.096 0.000 1.039 304 D HN 1.241 nan 8.370 nan 0.000 0.423 305 K N -1.676 118.817 120.400 0.155 0.000 2.568 305 K HA 0.525 4.845 4.320 -0.001 0.000 0.273 305 K C -0.777 175.511 176.600 -0.520 0.000 0.951 305 K CA -1.153 55.063 56.287 -0.119 0.000 0.854 305 K CB 1.508 33.960 32.500 -0.080 0.000 1.424 305 K HN -0.057 nan 8.250 nan 0.000 0.427 306 L N 2.353 122.978 121.223 -0.998 0.000 2.453 306 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 306 L C -0.422 176.179 176.870 -0.448 0.000 1.182 306 L CA 1.431 55.592 54.840 -1.133 0.000 0.858 306 L CB 0.695 42.067 42.059 -1.144 0.000 1.120 306 L HN 0.963 nan 8.230 nan 0.000 0.474 307 T N 1.467 115.865 114.554 -0.259 0.000 2.778 307 T HA 0.378 4.728 4.350 -0.001 0.000 0.293 307 T C 1.261 175.963 174.700 0.003 0.000 1.144 307 T CA -0.175 61.893 62.100 -0.053 0.000 1.010 307 T CB 0.425 69.339 68.868 0.076 0.000 1.325 307 T HN 0.609 nan 8.240 nan 0.000 0.515 308 I N -0.617 119.990 120.570 0.062 0.000 2.567 308 I HA 0.144 4.314 4.170 -0.001 0.000 0.257 308 I C 2.491 178.693 176.117 0.140 0.000 1.184 308 I CA 1.166 62.496 61.300 0.050 0.000 1.451 308 I CB -0.959 37.041 38.000 -0.000 0.000 1.089 308 I HN 0.670 nan 8.210 nan 0.000 0.441 309 A N 1.919 124.873 122.820 0.223 0.000 1.902 309 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 309 A C 2.024 179.882 177.584 0.456 0.000 1.181 309 A CA 2.018 54.269 52.037 0.357 0.000 0.623 309 A CB -0.571 18.658 19.000 0.381 0.000 0.818 309 A HN 0.526 nan 8.150 nan 0.000 0.443 310 D N 0.041 120.649 120.400 0.347 0.000 2.137 310 D HA -0.045 4.595 4.640 -0.001 0.000 0.202 310 D C 1.922 178.352 176.300 0.218 0.000 0.970 310 D CA 0.969 55.237 54.000 0.447 0.000 0.837 310 D CB -0.259 40.804 40.800 0.439 0.000 0.981 310 D HN 0.426 nan 8.370 nan 0.000 0.475 311 L N 1.145 122.427 121.223 0.098 0.000 2.275 311 L HA -0.074 4.265 4.340 -0.001 0.000 0.215 311 L C 2.570 179.490 176.870 0.084 0.000 1.119 311 L CA 0.429 55.285 54.840 0.026 0.000 0.790 311 L CB -0.355 41.687 42.059 -0.027 0.000 0.919 311 L HN -0.041 nan 8.230 nan 0.000 0.443 312 A N -0.098 122.806 122.820 0.141 0.000 2.019 312 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 312 A C 1.898 179.518 177.584 0.060 0.000 1.164 312 A CA 1.425 53.499 52.037 0.063 0.000 0.644 312 A CB -0.563 18.418 19.000 -0.032 0.000 0.805 312 A HN 0.349 nan 8.150 nan 0.000 0.449 313 F N -0.652 119.342 119.950 0.073 0.000 2.416 313 F HA -0.011 4.515 4.527 -0.001 0.000 0.296 313 F C 2.252 178.127 175.800 0.126 0.000 1.099 313 F CA 0.717 58.762 58.000 0.074 0.000 1.427 313 F CB -0.554 38.463 39.000 0.029 0.000 1.079 313 F HN -0.009 nan 8.300 nan 0.000 0.536 314 V N 1.348 121.353 119.914 0.152 0.000 2.233 314 V HA -0.306 3.813 4.120 -0.001 0.000 0.252 314 V C -0.177 175.995 176.094 0.129 0.000 1.063 314 V CA 2.325 64.663 62.300 0.063 0.000 1.032 314 V CB -2.084 29.729 31.823 -0.018 0.000 0.645 314 V HN 0.193 nan 8.190 nan 0.000 0.446 315 P HA -0.158 nan 4.420 nan 0.000 0.218 315 P C 1.248 178.518 177.300 -0.050 0.000 1.148 315 P CA 1.707 64.808 63.100 0.001 0.000 0.822 315 P CB -0.136 31.508 31.700 -0.094 0.000 0.784 316 W N -0.401 121.037 121.300 0.229 0.000 2.453 316 W HA 0.054 4.714 4.660 -0.000 0.000 0.289 316 W C 2.166 178.897 176.519 0.353 0.000 1.215 316 W CA 0.572 58.094 57.345 0.296 0.000 1.297 316 W CB -1.367 28.348 29.460 0.424 0.000 1.113 316 W HN -0.038 nan 8.180 nan 0.000 0.551 317 N N 0.370 119.420 118.700 0.584 0.000 2.149 317 N HA -0.242 4.497 4.740 -0.001 0.000 0.188 317 N C 1.488 177.176 175.510 0.298 0.000 1.019 317 N CA 1.129 54.472 53.050 0.488 0.000 0.857 317 N CB -0.558 38.163 38.487 0.390 0.000 0.997 317 N HN 0.246 nan 8.380 nan 0.000 0.426 318 N N 0.711 119.543 118.700 0.221 0.000 2.571 318 N HA -0.075 4.665 4.740 -0.001 0.000 0.189 318 N C 0.932 176.525 175.510 0.139 0.000 1.154 318 N CA 0.280 53.419 53.050 0.148 0.000 0.907 318 N CB 0.350 38.894 38.487 0.094 0.000 0.977 318 N HN 0.056 nan 8.380 nan 0.000 0.449 319 V N 0.373 120.395 119.914 0.180 0.000 3.502 319 V HA -0.003 4.117 4.120 -0.001 0.000 0.288 319 V C 1.787 178.000 176.094 0.198 0.000 1.461 319 V CA 0.159 62.555 62.300 0.161 0.000 1.029 319 V CB 0.626 32.522 31.823 0.122 0.000 0.843 319 V HN 0.218 nan 8.190 nan 0.000 0.438 320 V N -0.301 119.748 119.914 0.226 0.000 2.867 320 V HA -0.125 3.995 4.120 -0.001 0.000 0.260 320 V C 2.097 178.281 176.094 0.150 0.000 1.099 320 V CA 2.008 64.426 62.300 0.196 0.000 1.122 320 V CB -1.051 30.857 31.823 0.140 0.000 0.708 320 V HN 0.750 nan 8.190 nan 0.000 0.490 321 D N 0.576 121.057 120.400 0.134 0.000 2.310 321 D HA -0.216 4.424 4.640 -0.001 0.000 0.212 321 D C 2.056 178.437 176.300 0.135 0.000 0.965 321 D CA 0.906 54.975 54.000 0.114 0.000 0.879 321 D CB -0.519 40.340 40.800 0.098 0.000 0.921 321 D HN 0.425 nan 8.370 nan 0.000 0.510 322 R N 0.389 120.986 120.500 0.162 0.000 2.237 322 R HA 0.030 4.369 4.340 -0.001 0.000 0.219 322 R C 1.719 178.192 176.300 0.289 0.000 1.080 322 R CA 0.789 57.015 56.100 0.211 0.000 0.995 322 R CB -0.158 30.247 30.300 0.175 0.000 0.875 322 R HN 0.470 nan 8.270 nan 0.000 0.462 323 I N -4.070 116.634 120.570 0.223 0.000 3.816 323 I HA 0.389 4.559 4.170 -0.001 0.000 0.334 323 I C 0.547 176.742 176.117 0.129 0.000 1.551 323 I CA 0.105 61.519 61.300 0.190 0.000 1.153 323 I CB 0.727 38.849 38.000 0.203 0.000 1.197 323 I HN 0.071 nan 8.210 nan 0.000 0.439 324 G N 2.213 111.082 108.800 0.115 0.000 2.162 324 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 324 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 324 G C 0.029 174.977 174.900 0.081 0.000 0.976 324 G CA 0.153 45.303 45.100 0.084 0.000 0.655 324 G HN 0.520 nan 8.290 nan 0.000 0.533 325 I N 1.248 121.874 120.570 0.094 0.000 2.304 325 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 325 I C 0.111 176.274 176.117 0.076 0.000 1.018 325 I CA -0.750 60.605 61.300 0.092 0.000 1.260 325 I CB 1.230 39.277 38.000 0.079 0.000 1.390 325 I HN 0.060 nan 8.210 nan 0.000 0.475 326 N N 7.794 126.533 118.700 0.064 0.000 2.645 326 N HA 0.265 5.005 4.740 -0.001 0.000 0.233 326 N C 0.867 176.413 175.510 0.061 0.000 1.058 326 N CA -0.090 52.984 53.050 0.041 0.000 0.942 326 N CB 0.859 39.345 38.487 -0.001 0.000 1.210 326 N HN 0.608 nan 8.380 nan 0.000 0.512 327 I N 2.429 123.068 120.570 0.116 0.000 2.163 327 I HA -0.319 3.851 4.170 -0.001 0.000 0.243 327 I C 2.422 178.618 176.117 0.132 0.000 1.085 327 I CA 1.121 62.558 61.300 0.227 0.000 1.347 327 I CB -0.044 38.108 38.000 0.253 0.000 1.044 327 I HN 0.547 nan 8.210 nan 0.000 0.408 328 K N 1.371 121.721 120.400 -0.083 0.000 2.059 328 K HA -0.237 4.082 4.320 -0.001 0.000 0.212 328 K C 2.044 178.463 176.600 -0.301 0.000 1.050 328 K CA 1.902 57.848 56.287 -0.569 0.000 0.927 328 K CB -0.140 31.875 32.500 -0.808 0.000 0.714 328 K HN 0.316 nan 8.250 nan 0.000 0.447 329 I N 0.305 120.766 120.570 -0.181 0.000 2.400 329 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 329 I C 1.987 178.004 176.117 -0.165 0.000 1.109 329 I CA 1.030 62.242 61.300 -0.147 0.000 1.425 329 I CB -0.064 37.866 38.000 -0.116 0.000 1.094 329 I HN 0.236 nan 8.210 nan 0.000 0.425 330 E N 0.206 120.282 120.200 -0.207 0.000 2.170 330 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 330 E C -0.269 175.812 176.600 -0.865 0.000 0.981 330 E CA 0.869 56.943 56.400 -0.543 0.000 0.830 330 E CB 0.274 29.597 29.700 -0.628 0.000 0.775 330 E HN 0.313 nan 8.360 nan 0.000 0.470 331 F N -0.457 119.529 119.950 0.060 0.000 2.769 331 F HA 0.280 4.806 4.527 -0.001 0.000 0.358 331 F C -2.195 173.691 175.800 0.145 0.000 1.285 331 F CA -2.174 55.894 58.000 0.113 0.000 1.199 331 F CB 1.541 40.647 39.000 0.178 0.000 1.558 331 F HN -0.159 nan 8.300 nan 0.000 0.583 332 P HA -0.231 nan 4.420 nan 0.000 0.216 332 P C 1.604 179.057 177.300 0.254 0.000 1.167 332 P CA 1.789 65.008 63.100 0.198 0.000 0.914 332 P CB 0.400 32.163 31.700 0.105 0.000 0.793 333 E N -0.676 119.636 120.200 0.188 0.000 2.077 333 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 333 E C 2.131 178.849 176.600 0.196 0.000 0.989 333 E CA 0.967 57.446 56.400 0.131 0.000 0.800 333 E CB -1.154 28.561 29.700 0.026 0.000 0.746 333 E HN 0.092 nan 8.360 nan 0.000 0.452 334 V N 0.999 121.079 119.914 0.276 0.000 2.490 334 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 334 V C 2.164 178.562 176.094 0.506 0.000 1.061 334 V CA 1.566 64.126 62.300 0.434 0.000 1.064 334 V CB -0.631 31.475 31.823 0.470 0.000 0.670 334 V HN 0.229 nan 8.190 nan 0.000 0.461 335 Y N 1.400 121.871 120.300 0.284 0.000 2.163 335 Y HA -0.211 4.339 4.550 -0.001 0.000 0.288 335 Y C 2.444 178.447 175.900 0.171 0.000 1.136 335 Y CA 1.742 59.965 58.100 0.206 0.000 1.147 335 Y CB -0.257 38.291 38.460 0.146 0.000 0.987 335 Y HN 0.177 nan 8.280 nan 0.000 0.509 336 K N -1.061 119.405 120.400 0.109 0.000 2.002 336 K HA -0.254 4.066 4.320 -0.001 0.000 0.209 336 K C 1.937 178.596 176.600 0.100 0.000 1.048 336 K CA 1.786 58.068 56.287 -0.007 0.000 0.930 336 K CB -0.885 31.674 32.500 0.098 0.000 0.714 336 K HN 0.470 nan 8.250 nan 0.000 0.438 337 W N 1.852 123.129 121.300 -0.039 0.000 2.318 337 W HA -0.261 4.399 4.660 -0.001 0.000 0.313 337 W C 2.364 178.897 176.519 0.023 0.000 1.221 337 W CA 2.238 59.538 57.345 -0.076 0.000 1.266 337 W CB -0.864 28.538 29.460 -0.096 0.000 1.150 337 W HN 0.002 nan 8.180 nan 0.000 0.496 338 T N -0.392 114.194 114.554 0.055 0.000 2.985 338 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 338 T C 1.831 176.457 174.700 -0.122 0.000 1.076 338 T CA 1.730 63.751 62.100 -0.132 0.000 1.135 338 T CB -0.369 68.508 68.868 0.016 0.000 0.890 338 T HN 0.027 nan 8.240 nan 0.000 0.480 339 K N 0.355 120.635 120.400 -0.200 0.000 2.057 339 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 339 K C 2.169 178.669 176.600 -0.167 0.000 1.050 339 K CA 1.486 57.603 56.287 -0.284 0.000 0.935 339 K CB -0.472 31.722 32.500 -0.511 0.000 0.715 339 K HN 0.448 nan 8.250 nan 0.000 0.439 340 H N -0.402 118.607 119.070 -0.103 0.000 2.387 340 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 340 H C 1.959 177.321 175.328 0.056 0.000 1.090 340 H CA 1.851 57.889 56.048 -0.016 0.000 1.332 340 H CB 0.077 29.823 29.762 -0.026 0.000 1.386 340 H HN 0.279 nan 8.280 nan 0.000 0.516 341 M N -0.634 119.049 119.600 0.140 0.000 2.236 341 M HA -0.088 4.392 4.480 -0.001 0.000 0.266 341 M C 2.067 178.370 176.300 0.006 0.000 1.070 341 M CA 0.850 56.191 55.300 0.069 0.000 1.137 341 M CB 0.035 32.605 32.600 -0.049 0.000 1.378 341 M HN 0.111 nan 8.290 nan 0.000 0.426 342 M N -0.345 119.240 119.600 -0.025 0.000 2.460 342 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 342 M C 1.429 177.712 176.300 -0.028 0.000 1.071 342 M CA 1.351 56.630 55.300 -0.034 0.000 1.096 342 M CB -0.866 31.708 32.600 -0.043 0.000 1.408 342 M HN 0.237 nan 8.290 nan 0.000 0.463 343 R N -0.010 120.481 120.500 -0.016 0.000 2.317 343 R HA 0.134 4.474 4.340 -0.001 0.000 0.208 343 R C 0.077 176.381 176.300 0.006 0.000 0.914 343 R CA -0.035 56.058 56.100 -0.013 0.000 1.060 343 R CB 0.236 30.522 30.300 -0.023 0.000 1.015 343 R HN 0.319 nan 8.270 nan 0.000 0.498 344 R N 1.560 122.066 120.500 0.010 0.000 2.265 344 R HA 0.109 4.449 4.340 -0.001 0.000 0.314 344 R C -1.583 174.709 176.300 -0.013 0.000 1.053 344 R CA -1.674 54.429 56.100 0.005 0.000 0.931 344 R CB 0.723 31.024 30.300 0.001 0.000 1.024 344 R HN -0.050 nan 8.270 nan 0.000 0.457 345 P HA -0.253 nan 4.420 nan 0.000 0.216 345 P C 0.889 178.177 177.300 -0.021 0.000 1.153 345 P CA 1.531 64.621 63.100 -0.017 0.000 0.858 345 P CB 0.222 31.914 31.700 -0.013 0.000 0.789 346 A N -0.267 122.538 122.820 -0.025 0.000 2.019 346 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 346 A C 2.372 179.941 177.584 -0.025 0.000 1.164 346 A CA 1.586 53.608 52.037 -0.025 0.000 0.644 346 A CB -1.440 17.534 19.000 -0.044 0.000 0.805 346 A HN 0.126 nan 8.150 nan 0.000 0.449 347 V N -0.350 119.544 119.914 -0.033 0.000 2.788 347 V HA -0.099 4.021 4.120 -0.001 0.000 0.251 347 V C 2.194 178.258 176.094 -0.050 0.000 1.068 347 V CA 1.338 63.615 62.300 -0.039 0.000 1.090 347 V CB -0.465 31.335 31.823 -0.038 0.000 0.710 347 V HN 0.551 nan 8.190 nan 0.000 0.467 348 I N -0.392 120.151 120.570 -0.044 0.000 2.339 348 I HA -0.071 4.099 4.170 -0.001 0.000 0.245 348 I C 2.523 178.607 176.117 -0.055 0.000 1.096 348 I CA 0.775 62.043 61.300 -0.054 0.000 1.408 348 I CB -0.467 37.509 38.000 -0.041 0.000 1.092 348 I HN 0.127 nan 8.210 nan 0.000 0.423 349 K N 2.160 122.540 120.400 -0.033 0.000 2.304 349 K HA -0.172 4.147 4.320 -0.001 0.000 0.204 349 K C 0.458 177.047 176.600 -0.017 0.000 1.044 349 K CA 1.551 57.825 56.287 -0.020 0.000 0.932 349 K CB -0.063 32.435 32.500 -0.002 0.000 0.735 349 K HN 0.357 nan 8.250 nan 0.000 0.468 350 A N 0.824 123.624 122.820 -0.032 0.000 3.216 350 A HA 0.544 4.864 4.320 -0.001 0.000 0.321 350 A C -1.036 176.437 177.584 -0.184 0.000 1.042 350 A CA -0.668 51.344 52.037 -0.040 0.000 0.838 350 A CB 0.337 19.377 19.000 0.067 0.000 1.136 350 A HN 0.166 nan 8.150 nan 0.000 0.483 351 L N 0.000 121.078 121.223 -0.242 0.000 2.949 351 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 351 L CA 0.000 54.608 54.840 -0.387 0.000 0.813 351 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502