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 1mjn_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKcSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LcTELQKKI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.845 174.900 -0.091 0.000 0.946 128 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 129 N N 0.938 119.568 118.700 -0.115 0.000 2.492 129 N HA 0.448 5.188 4.740 -0.000 0.000 0.262 129 N C -0.367 174.969 175.510 -0.290 0.000 1.202 129 N CA 0.307 53.252 53.050 -0.176 0.000 0.926 129 N CB 2.025 40.428 38.487 -0.140 0.000 1.078 129 N HN 0.008 nan 8.380 nan 0.000 0.454 130 V N 1.874 121.504 119.914 -0.472 0.000 2.531 130 V HA 0.230 4.350 4.120 -0.000 0.000 0.301 130 V C -0.718 175.053 176.094 -0.538 0.000 1.034 130 V CA -0.906 61.024 62.300 -0.617 0.000 0.865 130 V CB 2.067 33.175 31.823 -1.192 0.000 0.995 130 V HN 0.462 nan 8.190 nan 0.000 0.424 131 D N 4.380 124.568 120.400 -0.353 0.000 2.373 131 D HA 0.505 5.145 4.640 -0.000 0.000 0.227 131 D C -0.577 175.742 176.300 0.031 0.000 1.091 131 D CA 0.072 53.912 54.000 -0.267 0.000 0.840 131 D CB 2.066 42.634 40.800 -0.387 0.000 1.060 131 D HN 0.420 nan 8.370 nan 0.000 0.502 132 L N 2.659 123.869 121.223 -0.022 0.000 2.333 132 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 132 L C -1.236 175.621 176.870 -0.021 0.000 1.004 132 L CA -0.717 54.103 54.840 -0.034 0.000 0.820 132 L CB 1.540 43.472 42.059 -0.211 0.000 1.247 132 L HN 0.023 nan 8.230 nan 0.000 0.416 133 V N 4.954 124.844 119.914 -0.039 0.000 2.417 133 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 133 V C -0.490 175.532 176.094 -0.121 0.000 1.024 133 V CA -0.387 61.812 62.300 -0.169 0.000 0.861 133 V CB 1.431 33.101 31.823 -0.255 0.000 0.985 133 V HN 0.464 nan 8.190 nan 0.000 0.436 134 F N 5.324 125.333 119.950 0.098 0.000 2.424 134 F HA 0.502 5.029 4.527 -0.000 0.000 0.356 134 F C -0.022 175.914 175.800 0.227 0.000 1.110 134 F CA -0.528 57.582 58.000 0.182 0.000 1.161 134 F CB 1.171 40.270 39.000 0.164 0.000 1.115 134 F HN 0.277 nan 8.300 nan 0.000 0.507 135 L N 7.402 128.882 121.223 0.428 0.000 2.324 135 L HA 0.522 4.861 4.340 -0.000 0.000 0.274 135 L C -1.123 176.071 176.870 0.540 0.000 1.012 135 L CA -0.774 54.272 54.840 0.344 0.000 0.859 135 L CB -0.121 42.008 42.059 0.117 0.000 1.224 135 L HN 0.377 nan 8.230 nan 0.000 0.429 136 F N 1.545 121.744 119.950 0.416 0.000 2.482 136 F HA 0.581 5.108 4.527 -0.000 0.000 0.331 136 F C -0.064 175.823 175.800 0.145 0.000 1.115 136 F CA -1.321 56.865 58.000 0.310 0.000 0.955 136 F CB 0.676 39.765 39.000 0.148 0.000 1.136 136 F HN 0.405 nan 8.300 nan 0.000 0.452 137 D N 2.128 122.524 120.400 -0.007 0.000 2.425 137 D HA 0.253 4.893 4.640 -0.000 0.000 0.247 137 D C 0.532 176.778 176.300 -0.089 0.000 1.147 137 D CA 0.265 53.952 54.000 -0.522 0.000 0.879 137 D CB 1.658 42.306 40.800 -0.253 0.000 1.179 137 D HN 0.948 nan 8.370 nan 0.000 0.456 138 G N 2.138 110.817 108.800 -0.201 0.000 4.144 138 G HA2 0.153 4.112 3.960 -0.000 0.000 0.297 138 G HA3 0.153 4.112 3.960 -0.000 0.000 0.297 138 G C 0.438 175.379 174.900 0.069 0.000 1.090 138 G CA -0.086 45.056 45.100 0.070 0.000 0.870 138 G HN 0.500 nan 8.290 nan 0.000 0.532 139 S N -0.176 115.516 115.700 -0.014 0.000 2.596 139 S HA 0.199 4.669 4.470 -0.000 0.000 0.260 139 S C 1.878 176.495 174.600 0.027 0.000 1.336 139 S CA 0.122 58.301 58.200 -0.034 0.000 0.993 139 S CB 0.794 63.951 63.200 -0.072 0.000 0.923 139 S HN 0.426 nan 8.310 nan 0.000 0.567 140 M N 0.687 120.250 119.600 -0.061 0.000 2.549 140 M HA -0.022 4.457 4.480 -0.000 0.000 0.260 140 M C 1.641 177.930 176.300 -0.019 0.000 1.076 140 M CA 1.536 56.782 55.300 -0.090 0.000 1.090 140 M CB -0.844 31.701 32.600 -0.092 0.000 1.418 140 M HN 0.706 nan 8.290 nan 0.000 0.486 141 S N 0.682 116.394 115.700 0.020 0.000 2.522 141 S HA 0.191 4.660 4.470 -0.000 0.000 0.227 141 S C 0.741 175.407 174.600 0.110 0.000 0.986 141 S CA -0.173 58.064 58.200 0.062 0.000 0.929 141 S CB -0.682 62.544 63.200 0.042 0.000 0.769 141 S HN 0.558 nan 8.310 nan 0.000 0.529 142 L N 2.697 124.014 121.223 0.156 0.000 2.313 142 L HA 0.257 4.596 4.340 -0.000 0.000 0.282 142 L C 0.551 177.557 176.870 0.225 0.000 1.092 142 L CA -0.383 54.581 54.840 0.207 0.000 0.831 142 L CB 0.624 42.830 42.059 0.246 0.000 1.159 142 L HN 0.262 nan 8.230 nan 0.000 0.442 143 Q N 5.335 125.230 119.800 0.158 0.000 2.474 143 Q HA 0.030 4.370 4.340 -0.000 0.000 0.256 143 Q C -1.282 174.825 176.000 0.179 0.000 1.048 143 Q CA -1.396 54.488 55.803 0.136 0.000 0.922 143 Q CB 0.472 29.266 28.738 0.093 0.000 1.288 143 Q HN 0.400 nan 8.270 nan 0.000 0.484 144 P HA -0.241 nan 4.420 nan 0.000 0.216 144 P C 0.622 178.022 177.300 0.167 0.000 1.150 144 P CA 1.641 64.853 63.100 0.187 0.000 0.837 144 P CB 0.034 31.813 31.700 0.132 0.000 0.786 145 D N 0.479 120.950 120.400 0.119 0.000 2.178 145 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 145 D C 1.629 177.991 176.300 0.105 0.000 0.974 145 D CA 1.085 55.142 54.000 0.094 0.000 0.841 145 D CB -0.825 40.016 40.800 0.069 0.000 0.953 145 D HN 0.253 nan 8.370 nan 0.000 0.478 146 E N -0.529 119.746 120.200 0.125 0.000 2.072 146 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 146 E C 1.845 178.540 176.600 0.158 0.000 0.985 146 E CA 0.599 57.081 56.400 0.137 0.000 0.801 146 E CB -0.320 29.458 29.700 0.129 0.000 0.750 146 E HN 0.240 nan 8.360 nan 0.000 0.452 147 F N 1.959 121.896 119.950 -0.023 0.000 2.146 147 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 147 F C 2.484 178.244 175.800 -0.068 0.000 1.096 147 F CA 1.559 59.485 58.000 -0.124 0.000 1.275 147 F CB -0.072 38.676 39.000 -0.421 0.000 1.008 147 F HN -0.083 nan 8.300 nan 0.000 0.480 148 Q N 0.951 120.747 119.800 -0.007 0.000 2.124 148 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 148 Q C 2.037 177.959 176.000 -0.130 0.000 0.977 148 Q CA 1.900 57.646 55.803 -0.095 0.000 0.850 148 Q CB -0.294 28.452 28.738 0.013 0.000 0.901 148 Q HN 0.395 nan 8.270 nan 0.000 0.429 149 K N -0.450 119.932 120.400 -0.029 0.000 2.147 149 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 149 K C 1.973 178.499 176.600 -0.123 0.000 1.049 149 K CA 1.238 57.532 56.287 0.012 0.000 0.936 149 K CB -0.107 32.509 32.500 0.194 0.000 0.722 149 K HN 0.282 nan 8.250 nan 0.000 0.446 150 I N 0.997 121.491 120.570 -0.127 0.000 2.252 150 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 150 I C 2.069 177.879 176.117 -0.512 0.000 1.102 150 I CA 1.131 62.257 61.300 -0.290 0.000 1.385 150 I CB -0.224 37.695 38.000 -0.135 0.000 1.064 150 I HN 0.107 nan 8.210 nan 0.000 0.414 151 L N 0.216 121.081 121.223 -0.598 0.000 2.012 151 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 151 L C 2.168 178.766 176.870 -0.453 0.000 1.073 151 L CA 1.348 55.827 54.840 -0.603 0.000 0.748 151 L CB -0.786 40.964 42.059 -0.515 0.000 0.891 151 L HN 0.264 nan 8.230 nan 0.000 0.431 152 D N -0.339 119.857 120.400 -0.340 0.000 2.144 152 D HA -0.202 4.438 4.640 -0.000 0.000 0.199 152 D C 1.892 177.997 176.300 -0.325 0.000 0.984 152 D CA 1.074 54.911 54.000 -0.273 0.000 0.834 152 D CB -0.195 40.502 40.800 -0.171 0.000 0.955 152 D HN 0.207 nan 8.370 nan 0.000 0.465 153 F N 1.170 120.772 119.950 -0.581 0.000 2.095 153 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 153 F C 2.305 177.746 175.800 -0.599 0.000 1.104 153 F CA 1.407 59.002 58.000 -0.675 0.000 1.232 153 F CB -0.283 37.951 39.000 -1.277 0.000 0.987 153 F HN -0.151 nan 8.300 nan 0.000 0.475 154 M N 0.159 119.278 119.600 -0.802 0.000 2.117 154 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 154 M C 2.130 177.929 176.300 -0.835 0.000 1.065 154 M CA 1.852 56.442 55.300 -1.183 0.000 1.114 154 M CB -0.515 31.284 32.600 -1.335 0.000 1.361 154 M HN 0.055 nan 8.290 nan 0.000 0.408 155 K N 0.137 120.189 120.400 -0.580 0.000 2.057 155 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 155 K C 1.590 177.965 176.600 -0.375 0.000 1.049 155 K CA 1.808 57.849 56.287 -0.409 0.000 0.931 155 K CB -0.303 32.013 32.500 -0.307 0.000 0.714 155 K HN 0.302 nan 8.250 nan 0.000 0.440 156 D N 0.427 120.587 120.400 -0.400 0.000 2.117 156 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 156 D C 1.751 177.843 176.300 -0.345 0.000 0.982 156 D CA 0.804 54.612 54.000 -0.320 0.000 0.828 156 D CB 0.198 40.826 40.800 -0.287 0.000 0.967 156 D HN -0.118 nan 8.370 nan 0.000 0.464 157 V N 0.432 120.051 119.914 -0.491 0.000 2.287 157 V HA -0.288 3.831 4.120 -0.000 0.000 0.248 157 V C 2.557 178.474 176.094 -0.295 0.000 1.053 157 V CA 1.836 63.916 62.300 -0.367 0.000 1.027 157 V CB -0.506 31.121 31.823 -0.327 0.000 0.646 157 V HN 0.358 nan 8.190 nan 0.000 0.447 158 M N -0.778 118.565 119.600 -0.428 0.000 2.117 158 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 158 M C 2.299 178.475 176.300 -0.206 0.000 1.065 158 M CA 1.883 56.867 55.300 -0.526 0.000 1.114 158 M CB -0.471 31.799 32.600 -0.551 0.000 1.361 158 M HN 0.246 nan 8.290 nan 0.000 0.408 159 K N 0.286 120.576 120.400 -0.184 0.000 2.057 159 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 159 K C 1.920 178.473 176.600 -0.078 0.000 1.049 159 K CA 1.282 57.505 56.287 -0.108 0.000 0.931 159 K CB -0.101 32.326 32.500 -0.121 0.000 0.714 159 K HN 0.275 nan 8.250 nan 0.000 0.440 160 K N -0.087 120.250 120.400 -0.105 0.000 2.211 160 K HA -0.053 4.266 4.320 -0.000 0.000 0.203 160 K C 1.426 177.989 176.600 -0.062 0.000 1.050 160 K CA 0.787 57.025 56.287 -0.082 0.000 0.945 160 K CB 0.084 32.524 32.500 -0.100 0.000 0.732 160 K HN 0.096 nan 8.250 nan 0.000 0.451 161 c N 1.904 120.475 118.600 -0.048 0.000 2.589 161 c HA 0.185 4.754 4.570 -0.000 0.000 0.307 161 c C 0.610 174.775 174.090 0.126 0.000 1.328 161 c CA -0.769 55.546 56.329 -0.022 0.000 1.742 161 c CB -1.292 41.185 42.510 -0.055 0.000 2.037 161 c HN 0.348 nan 8.230 nan 0.000 0.592 162 S N 0.504 116.269 115.700 0.109 0.000 2.617 162 S HA 0.249 4.718 4.470 -0.000 0.000 0.269 162 S C 0.433 175.119 174.600 0.144 0.000 1.292 162 S CA -0.029 58.283 58.200 0.187 0.000 1.010 162 S CB 0.231 63.499 63.200 0.114 0.000 0.944 162 S HN 0.678 nan 8.310 nan 0.000 0.536 163 N N 0.095 118.900 118.700 0.176 0.000 2.740 163 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 163 N C -0.128 175.457 175.510 0.126 0.000 1.062 163 N CA 0.754 53.878 53.050 0.123 0.000 0.704 163 N CB -1.419 37.108 38.487 0.067 0.000 0.968 163 N HN 1.035 nan 8.380 nan 0.000 0.547 164 T N -3.988 110.674 114.554 0.179 0.000 2.762 164 T HA 0.457 4.807 4.350 -0.000 0.000 0.272 164 T C 1.193 176.016 174.700 0.205 0.000 0.982 164 T CA 0.039 62.242 62.100 0.172 0.000 1.013 164 T CB 1.092 70.053 68.868 0.156 0.000 1.309 164 T HN 0.198 nan 8.240 nan 0.000 0.572 165 S N -1.403 114.425 115.700 0.214 0.000 2.650 165 S HA 0.149 4.619 4.470 -0.000 0.000 0.219 165 S C -0.244 174.388 174.600 0.053 0.000 0.960 165 S CA -0.461 57.810 58.200 0.117 0.000 0.925 165 S CB -1.018 62.219 63.200 0.062 0.000 0.775 165 S HN 0.569 nan 8.310 nan 0.000 0.525 166 Y N 2.615 122.875 120.300 -0.067 0.000 2.335 166 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 166 Y C 0.836 176.535 175.900 -0.335 0.000 1.094 166 Y CA -0.516 57.419 58.100 -0.275 0.000 1.253 166 Y CB 0.637 38.907 38.460 -0.316 0.000 1.203 166 Y HN 0.304 nan 8.280 nan 0.000 0.508 167 Q N 2.797 122.347 119.800 -0.418 0.000 2.394 167 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 167 Q C -1.621 174.062 176.000 -0.528 0.000 1.089 167 Q CA -0.879 54.716 55.803 -0.347 0.000 0.812 167 Q CB 2.521 31.300 28.738 0.069 0.000 1.353 167 Q HN 0.523 nan 8.270 nan 0.000 0.438 168 F N 0.206 120.023 119.950 -0.220 0.000 2.577 168 F HA 0.835 5.362 4.527 -0.000 0.000 0.318 168 F C -0.114 175.615 175.800 -0.119 0.000 1.065 168 F CA -0.799 57.157 58.000 -0.073 0.000 0.929 168 F CB 2.040 40.985 39.000 -0.091 0.000 1.237 168 F HN 0.581 nan 8.300 nan 0.000 0.468 169 A N 0.994 123.598 122.820 -0.360 0.000 2.556 169 A HA 0.972 5.292 4.320 -0.000 0.000 0.294 169 A C -1.745 175.390 177.584 -0.749 0.000 1.091 169 A CA -0.643 50.843 52.037 -0.919 0.000 0.704 169 A CB 1.563 19.748 19.000 -1.359 0.000 1.300 169 A HN 1.176 nan 8.150 nan 0.000 0.406 170 A N 0.294 122.511 122.820 -1.004 0.000 2.422 170 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 170 A C -1.384 176.160 177.584 -0.066 0.000 1.041 170 A CA -0.461 51.400 52.037 -0.293 0.000 0.708 170 A CB 1.549 20.467 19.000 -0.137 0.000 1.257 170 A HN 1.464 nan 8.150 nan 0.000 0.414 171 V N 2.443 122.442 119.914 0.141 0.000 2.483 171 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 171 V C -0.058 175.943 176.094 -0.155 0.000 1.027 171 V CA -0.496 61.843 62.300 0.066 0.000 0.855 171 V CB 1.583 33.465 31.823 0.099 0.000 0.995 171 V HN 0.984 nan 8.190 nan 0.000 0.424 172 Q N 4.105 123.658 119.800 -0.413 0.000 2.261 172 Q HA 0.610 4.950 4.340 -0.000 0.000 0.252 172 Q C -1.408 174.481 176.000 -0.185 0.000 0.915 172 Q CA -0.489 54.807 55.803 -0.845 0.000 0.915 172 Q CB 1.401 29.743 28.738 -0.661 0.000 1.204 172 Q HN 0.726 nan 8.270 nan 0.000 0.421 173 F N 0.993 120.789 119.950 -0.257 0.000 2.576 173 F HA 0.746 5.273 4.527 -0.000 0.000 0.313 173 F C -0.386 175.398 175.800 -0.027 0.000 1.078 173 F CA -0.703 57.274 58.000 -0.039 0.000 0.921 173 F CB 1.756 40.807 39.000 0.084 0.000 1.232 173 F HN 0.490 nan 8.300 nan 0.000 0.459 174 S N 1.152 116.842 115.700 -0.016 0.000 5.007 174 S HA 0.176 4.646 4.470 -0.000 0.000 0.151 174 S C 1.113 175.719 174.600 0.010 0.000 1.182 174 S CA 0.756 58.891 58.200 -0.108 0.000 1.145 174 S CB 0.230 63.344 63.200 -0.143 0.000 2.073 174 S HN 0.768 nan 8.310 nan 0.000 0.745 175 T N 2.061 116.574 114.554 -0.069 0.000 2.809 175 T HA 0.311 4.660 4.350 -0.000 0.000 0.260 175 T C 0.694 175.233 174.700 -0.269 0.000 1.039 175 T CA 0.996 63.039 62.100 -0.095 0.000 1.141 175 T CB -0.211 68.593 68.868 -0.107 0.000 0.869 175 T HN 0.381 nan 8.240 nan 0.000 0.437 176 S N -0.391 115.076 115.700 -0.389 0.000 2.747 176 S HA 0.653 5.122 4.470 -0.000 0.000 0.300 176 S C -1.332 172.865 174.600 -0.671 0.000 1.121 176 S CA -0.798 56.961 58.200 -0.735 0.000 0.995 176 S CB 0.746 63.697 63.200 -0.415 0.000 1.113 176 S HN 0.392 nan 8.310 nan 0.000 0.547 177 Y N 0.437 120.602 120.300 -0.225 0.000 2.376 177 Y HA 0.650 5.199 4.550 -0.001 0.000 0.340 177 Y C -0.102 175.567 175.900 -0.386 0.000 0.965 177 Y CA -0.903 56.980 58.100 -0.362 0.000 1.078 177 Y CB 1.262 39.263 38.460 -0.765 0.000 1.193 177 Y HN 0.397 nan 8.280 nan 0.000 0.452 178 K N 1.648 121.988 120.400 -0.100 0.000 2.541 178 K HA 0.384 4.704 4.320 -0.000 0.000 0.250 178 K C -1.268 175.368 176.600 0.061 0.000 0.950 178 K CA -0.542 55.729 56.287 -0.026 0.000 0.805 178 K CB 1.515 34.013 32.500 -0.005 0.000 1.166 178 K HN 0.725 nan 8.250 nan 0.000 0.430 179 T N 4.215 118.854 114.554 0.142 0.000 2.738 179 T HA 0.042 4.392 4.350 -0.000 0.000 0.293 179 T C 0.932 175.691 174.700 0.097 0.000 0.913 179 T CA -0.235 61.933 62.100 0.114 0.000 1.103 179 T CB 0.768 69.705 68.868 0.116 0.000 0.880 179 T HN 0.524 nan 8.240 nan 0.000 0.526 180 E N 2.308 122.571 120.200 0.105 0.000 2.112 180 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 180 E C 0.371 177.136 176.600 0.275 0.000 0.979 180 E CA 0.861 57.388 56.400 0.211 0.000 0.814 180 E CB 0.153 30.051 29.700 0.330 0.000 0.762 180 E HN 0.775 nan 8.360 nan 0.000 0.460 181 F N 0.135 120.145 119.950 0.100 0.000 2.641 181 F HA 0.422 4.949 4.527 -0.000 0.000 0.308 181 F C -1.181 174.613 175.800 -0.011 0.000 1.105 181 F CA -1.665 56.372 58.000 0.061 0.000 0.964 181 F CB 1.033 40.080 39.000 0.078 0.000 1.294 181 F HN -0.279 nan 8.300 nan 0.000 0.442 182 D N 1.467 121.936 120.400 0.116 0.000 2.569 182 D HA 0.383 5.023 4.640 -0.000 0.000 0.266 182 D C 0.427 176.769 176.300 0.070 0.000 1.164 182 D CA -0.641 53.292 54.000 -0.110 0.000 1.071 182 D CB 0.425 41.201 40.800 -0.040 0.000 1.183 182 D HN 0.359 nan 8.370 nan 0.000 0.613 183 F N -0.245 119.798 119.950 0.155 0.000 2.171 183 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 183 F C 2.624 178.567 175.800 0.238 0.000 1.090 183 F CA 1.059 59.181 58.000 0.203 0.000 1.293 183 F CB -0.714 38.334 39.000 0.080 0.000 1.013 183 F HN 0.196 nan 8.300 nan 0.000 0.486 184 S N -0.171 115.727 115.700 0.329 0.000 2.382 184 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 184 S C 1.653 176.373 174.600 0.200 0.000 1.027 184 S CA 1.447 59.782 58.200 0.225 0.000 0.991 184 S CB -0.364 62.932 63.200 0.160 0.000 0.823 184 S HN 0.362 nan 8.310 nan 0.000 0.469 185 D N 0.213 120.747 120.400 0.223 0.000 2.117 185 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 185 D C 1.648 178.043 176.300 0.159 0.000 0.987 185 D CA 0.987 55.095 54.000 0.180 0.000 0.829 185 D CB -0.433 40.506 40.800 0.232 0.000 0.961 185 D HN 0.460 nan 8.370 nan 0.000 0.460 186 Y N 2.006 122.426 120.300 0.200 0.000 2.097 186 Y HA -0.265 4.284 4.550 -0.000 0.000 0.282 186 Y C 2.286 178.263 175.900 0.129 0.000 1.152 186 Y CA 1.290 59.490 58.100 0.166 0.000 1.136 186 Y CB -0.447 38.243 38.460 0.383 0.000 0.975 186 Y HN -0.214 nan 8.280 nan 0.000 0.498 187 V N 0.835 120.844 119.914 0.158 0.000 2.343 187 V HA -0.314 3.805 4.120 -0.000 0.000 0.247 187 V C 2.434 178.491 176.094 -0.062 0.000 1.051 187 V CA 2.325 64.646 62.300 0.035 0.000 1.036 187 V CB -0.729 31.180 31.823 0.142 0.000 0.654 187 V HN 0.371 nan 8.190 nan 0.000 0.451 188 K N 0.060 120.446 120.400 -0.023 0.000 2.002 188 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 188 K C 2.340 178.882 176.600 -0.096 0.000 1.048 188 K CA 1.410 57.673 56.287 -0.040 0.000 0.930 188 K CB -0.000 32.496 32.500 -0.007 0.000 0.714 188 K HN 0.322 nan 8.250 nan 0.000 0.438 189 R N 0.395 120.812 120.500 -0.138 0.000 2.206 189 R HA 0.100 4.440 4.340 -0.000 0.000 0.198 189 R C 0.358 176.513 176.300 -0.241 0.000 0.986 189 R CA 0.287 56.288 56.100 -0.165 0.000 1.029 189 R CB -0.196 30.014 30.300 -0.150 0.000 0.966 189 R HN 0.168 nan 8.270 nan 0.000 0.487 190 K N 2.036 122.189 120.400 -0.411 0.000 3.012 190 K HA -0.188 4.131 4.320 -0.000 0.000 0.259 190 K C -0.496 175.938 176.600 -0.276 0.000 0.989 190 K CA 1.208 57.191 56.287 -0.506 0.000 0.728 190 K CB -1.212 31.071 32.500 -0.362 0.000 1.260 190 K HN 0.242 nan 8.250 nan 0.000 0.480 191 D N -0.761 119.492 120.400 -0.245 0.000 2.402 191 D HA 0.250 4.890 4.640 -0.000 0.000 0.252 191 D C -2.067 174.105 176.300 -0.214 0.000 1.294 191 D CA -2.394 51.496 54.000 -0.183 0.000 0.948 191 D CB 1.710 42.417 40.800 -0.153 0.000 1.202 191 D HN -0.228 nan 8.370 nan 0.000 0.561 192 P HA -0.057 nan 4.420 nan 0.000 0.218 192 P C 0.793 177.958 177.300 -0.225 0.000 1.149 192 P CA 0.750 63.702 63.100 -0.246 0.000 0.817 192 P CB 0.460 32.029 31.700 -0.219 0.000 0.785 193 D N -0.440 119.856 120.400 -0.172 0.000 2.117 193 D HA -0.116 4.523 4.640 -0.000 0.000 0.197 193 D C 1.948 178.171 176.300 -0.128 0.000 0.987 193 D CA 1.554 55.471 54.000 -0.137 0.000 0.829 193 D CB -0.464 40.272 40.800 -0.108 0.000 0.961 193 D HN 0.103 nan 8.370 nan 0.000 0.460 194 A N 0.840 123.574 122.820 -0.143 0.000 1.929 194 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 194 A C 2.379 179.861 177.584 -0.169 0.000 1.176 194 A CA 0.576 52.529 52.037 -0.141 0.000 0.628 194 A CB -0.657 18.261 19.000 -0.138 0.000 0.816 194 A HN 0.151 nan 8.150 nan 0.000 0.444 195 L N -1.043 120.029 121.223 -0.252 0.000 2.201 195 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 195 L C 1.792 178.598 176.870 -0.107 0.000 1.105 195 L CA 0.813 55.452 54.840 -0.336 0.000 0.775 195 L CB -0.198 41.311 42.059 -0.916 0.000 0.913 195 L HN 0.332 nan 8.230 nan 0.000 0.440 196 L N -0.553 120.625 121.223 -0.074 0.000 2.693 196 L HA 0.041 4.380 4.340 -0.000 0.000 0.235 196 L C 2.196 179.106 176.870 0.066 0.000 1.127 196 L CA -0.056 54.813 54.840 0.049 0.000 0.914 196 L CB -0.024 42.013 42.059 -0.035 0.000 1.193 196 L HN 0.219 nan 8.230 nan 0.000 0.502 197 K N -1.060 119.362 120.400 0.036 0.000 2.280 197 K HA -0.185 4.134 4.320 -0.000 0.000 0.202 197 K C 1.114 177.880 176.600 0.278 0.000 1.047 197 K CA 1.401 57.746 56.287 0.097 0.000 0.942 197 K CB -0.168 32.355 32.500 0.039 0.000 0.739 197 K HN 0.276 nan 8.250 nan 0.000 0.457 198 H N 0.516 119.630 119.070 0.073 0.000 2.529 198 H HA 0.257 4.812 4.556 -0.001 0.000 0.277 198 H C -0.368 175.036 175.328 0.127 0.000 1.004 198 H CA -0.818 55.284 56.048 0.088 0.000 1.167 198 H CB 0.151 29.961 29.762 0.081 0.000 1.445 198 H HN -0.101 nan 8.280 nan 0.000 0.554 199 V N 1.708 121.784 119.914 0.271 0.000 2.599 199 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 199 V C 0.588 176.846 176.094 0.272 0.000 1.034 199 V CA 0.170 62.651 62.300 0.302 0.000 1.115 199 V CB 0.621 32.667 31.823 0.372 0.000 0.934 199 V HN 0.213 nan 8.190 nan 0.000 0.485 200 K N 3.931 124.470 120.400 0.230 0.000 2.323 200 K HA 0.298 4.618 4.320 -0.000 0.000 0.259 200 K C -0.208 176.466 176.600 0.123 0.000 0.947 200 K CA -0.487 55.890 56.287 0.150 0.000 0.819 200 K CB 0.756 33.291 32.500 0.059 0.000 1.109 200 K HN 0.810 nan 8.250 nan 0.000 0.429 201 H N 5.337 124.300 119.070 -0.178 0.000 3.091 201 H HA -0.002 4.553 4.556 -0.001 0.000 0.289 201 H C 0.705 175.816 175.328 -0.360 0.000 0.995 201 H CA 0.084 55.737 56.048 -0.657 0.000 1.461 201 H CB 0.708 29.824 29.762 -1.077 0.000 1.510 201 H HN 0.687 nan 8.280 nan 0.000 0.546 202 M N 4.452 123.986 119.600 -0.110 0.000 2.200 202 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 202 M C 1.044 177.188 176.300 -0.260 0.000 1.066 202 M CA 0.929 56.138 55.300 -0.152 0.000 1.127 202 M CB 0.184 32.721 32.600 -0.105 0.000 1.379 202 M HN 0.742 nan 8.290 nan 0.000 0.420 203 L N 0.378 121.369 121.223 -0.386 0.000 3.608 203 L HA -0.259 4.080 4.340 -0.000 0.000 0.422 203 L C -0.231 176.506 176.870 -0.221 0.000 1.260 203 L CA -0.245 54.334 54.840 -0.435 0.000 0.889 203 L CB -1.904 39.848 42.059 -0.512 0.000 1.821 203 L HN 0.308 nan 8.230 nan 0.000 0.884 204 L N -1.999 119.131 121.223 -0.155 0.000 2.931 204 L HA 0.544 4.883 4.340 -0.000 0.000 0.225 204 L C 0.739 177.561 176.870 -0.081 0.000 1.998 204 L CA -1.041 53.734 54.840 -0.108 0.000 2.541 204 L CB 0.191 42.188 42.059 -0.102 0.000 2.490 204 L HN -0.052 nan 8.230 nan 0.000 0.610 205 L N -0.535 120.655 121.223 -0.055 0.000 2.600 205 L HA 0.303 4.643 4.340 -0.000 0.000 0.221 205 L C -0.202 176.662 176.870 -0.010 0.000 1.197 205 L CA -0.099 54.731 54.840 -0.018 0.000 0.838 205 L CB 0.383 42.449 42.059 0.012 0.000 1.474 205 L HN 0.476 nan 8.230 nan 0.000 0.514 206 T N -0.707 113.883 114.554 0.059 0.000 3.585 206 T HA 0.201 4.551 4.350 -0.000 0.000 0.252 206 T C -0.159 174.735 174.700 0.324 0.000 1.382 206 T CA -0.338 61.851 62.100 0.147 0.000 1.584 206 T CB -0.625 68.304 68.868 0.102 0.000 0.892 206 T HN 0.422 nan 8.240 nan 0.000 0.671 207 N N 1.484 120.421 118.700 0.395 0.000 3.050 207 N HA 0.085 4.825 4.740 -0.000 0.000 0.289 207 N C 1.122 176.795 175.510 0.272 0.000 1.209 207 N CA -0.292 52.977 53.050 0.366 0.000 1.154 207 N CB 0.478 39.174 38.487 0.348 0.000 1.444 207 N HN 0.253 nan 8.380 nan 0.000 0.529 208 T N -0.006 114.607 114.554 0.097 0.000 2.821 208 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 208 T C 1.351 175.792 174.700 -0.433 0.000 1.046 208 T CA 1.097 62.925 62.100 -0.454 0.000 1.139 208 T CB -0.151 68.308 68.868 -0.682 0.000 0.871 208 T HN 0.365 nan 8.240 nan 0.000 0.454 209 F N 1.688 121.592 119.950 -0.077 0.000 2.102 209 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 209 F C 2.778 178.530 175.800 -0.080 0.000 1.105 209 F CA 1.157 59.166 58.000 0.013 0.000 1.239 209 F CB -0.961 38.112 39.000 0.121 0.000 0.991 209 F HN 0.226 nan 8.300 nan 0.000 0.474 210 G N -0.617 108.265 108.800 0.138 0.000 2.422 210 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.218 210 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.218 210 G C 1.846 176.357 174.900 -0.648 0.000 1.146 210 G CA 0.810 45.885 45.100 -0.041 0.000 0.769 210 G HN 0.458 nan 8.290 nan 0.000 0.547 211 A N 0.722 123.101 122.820 -0.735 0.000 1.898 211 A HA 0.093 4.412 4.320 -0.000 0.000 0.216 211 A C 2.387 179.677 177.584 -0.489 0.000 1.181 211 A CA 1.190 52.689 52.037 -0.897 0.000 0.620 211 A CB -0.317 18.192 19.000 -0.818 0.000 0.819 211 A HN 0.368 nan 8.150 nan 0.000 0.442 212 I N -0.200 120.131 120.570 -0.398 0.000 2.315 212 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 212 I C 2.169 178.225 176.117 -0.101 0.000 1.117 212 I CA 1.513 62.682 61.300 -0.218 0.000 1.404 212 I CB -0.525 37.350 38.000 -0.208 0.000 1.071 212 I HN 0.370 nan 8.210 nan 0.000 0.419 213 N N 0.198 118.849 118.700 -0.082 0.000 2.104 213 N HA -0.267 4.472 4.740 -0.000 0.000 0.190 213 N C 1.854 177.349 175.510 -0.025 0.000 1.024 213 N CA 1.351 54.388 53.050 -0.022 0.000 0.853 213 N CB -0.361 38.136 38.487 0.018 0.000 1.008 213 N HN 0.330 nan 8.380 nan 0.000 0.424 214 Y N 1.223 121.385 120.300 -0.230 0.000 2.128 214 Y HA -0.225 4.325 4.550 -0.001 0.000 0.284 214 Y C 2.048 177.890 175.900 -0.096 0.000 1.154 214 Y CA 1.254 59.245 58.100 -0.182 0.000 1.149 214 Y CB -0.460 37.794 38.460 -0.344 0.000 0.976 214 Y HN -0.148 nan 8.280 nan 0.000 0.505 215 V N 0.451 120.340 119.914 -0.042 0.000 2.295 215 V HA -0.347 3.772 4.120 -0.000 0.000 0.246 215 V C 2.674 178.783 176.094 0.026 0.000 1.049 215 V CA 1.905 64.164 62.300 -0.068 0.000 1.024 215 V CB -1.565 30.265 31.823 0.011 0.000 0.648 215 V HN 0.592 nan 8.190 nan 0.000 0.447 216 A N 0.392 123.255 122.820 0.071 0.000 1.933 216 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 216 A C 2.421 180.045 177.584 0.067 0.000 1.175 216 A CA 2.555 54.668 52.037 0.127 0.000 0.628 216 A CB -0.700 18.327 19.000 0.045 0.000 0.814 216 A HN 0.646 nan 8.150 nan 0.000 0.444 217 T N -4.667 109.873 114.554 -0.023 0.000 3.023 217 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 217 T C 1.262 175.901 174.700 -0.102 0.000 1.050 217 T CA 0.857 62.933 62.100 -0.041 0.000 1.088 217 T CB 0.179 69.029 68.868 -0.031 0.000 0.946 217 T HN 0.306 nan 8.240 nan 0.000 0.480 218 E N 0.433 120.478 120.200 -0.258 0.000 2.465 218 E HA 0.288 4.638 4.350 -0.000 0.000 0.209 218 E C 1.766 178.170 176.600 -0.326 0.000 0.951 218 E CA 0.259 56.439 56.400 -0.366 0.000 0.997 218 E CB 1.024 30.262 29.700 -0.769 0.000 1.025 218 E HN 0.411 nan 8.360 nan 0.000 0.500 219 V N -0.186 119.561 119.914 -0.278 0.000 3.151 219 V HA 0.103 4.222 4.120 -0.000 0.000 0.241 219 V C 0.529 176.581 176.094 -0.070 0.000 1.173 219 V CA 0.311 62.471 62.300 -0.234 0.000 1.154 219 V CB 0.062 31.674 31.823 -0.352 0.000 0.898 219 V HN 0.024 nan 8.190 nan 0.000 0.473 220 F N 3.870 123.854 119.950 0.056 0.000 2.661 220 F HA 0.410 4.937 4.527 -0.000 0.000 0.356 220 F C 0.751 176.558 175.800 0.011 0.000 1.244 220 F CA 0.018 58.064 58.000 0.078 0.000 1.290 220 F CB -0.410 38.594 39.000 0.007 0.000 1.677 220 F HN 0.017 nan 8.300 nan 0.000 0.649 221 R N 0.797 121.395 120.500 0.164 0.000 2.651 221 R HA 0.212 4.551 4.340 -0.000 0.000 0.278 221 R C 0.844 177.190 176.300 0.076 0.000 1.010 221 R CA -0.670 55.482 56.100 0.086 0.000 0.896 221 R CB 1.204 31.531 30.300 0.046 0.000 1.211 221 R HN 0.382 nan 8.270 nan 0.000 0.456 222 E N 1.140 121.365 120.200 0.041 0.000 2.160 222 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 222 E C 0.517 177.148 176.600 0.051 0.000 0.991 222 E CA 1.560 57.979 56.400 0.031 0.000 0.810 222 E CB 0.298 30.006 29.700 0.014 0.000 0.742 222 E HN 0.479 nan 8.360 nan 0.000 0.466 223 E N 0.037 120.267 120.200 0.050 0.000 2.265 223 E HA -0.136 4.213 4.350 -0.000 0.000 0.196 223 E C 1.036 177.681 176.600 0.075 0.000 0.996 223 E CA 0.599 57.031 56.400 0.053 0.000 0.832 223 E CB 0.114 29.838 29.700 0.039 0.000 0.756 223 E HN 0.089 nan 8.360 nan 0.000 0.491 224 L N -1.252 120.033 121.223 0.104 0.000 2.700 224 L HA 0.332 4.671 4.340 -0.000 0.000 0.234 224 L C 1.216 178.239 176.870 0.255 0.000 1.156 224 L CA 0.599 55.526 54.840 0.145 0.000 0.946 224 L CB 0.570 42.698 42.059 0.115 0.000 1.216 224 L HN 0.217 nan 8.230 nan 0.000 0.493 225 G N -1.139 107.779 108.800 0.197 0.000 2.175 225 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.244 225 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.244 225 G C 0.572 175.514 174.900 0.071 0.000 0.982 225 G CA -0.013 45.203 45.100 0.193 0.000 0.641 225 G HN 0.598 nan 8.290 nan 0.000 0.527 226 A N 0.089 122.906 122.820 -0.005 0.000 2.445 226 A HA 0.674 4.993 4.320 -0.000 0.000 0.242 226 A C 0.728 178.189 177.584 -0.204 0.000 1.075 226 A CA 0.317 52.129 52.037 -0.375 0.000 0.777 226 A CB 0.245 19.112 19.000 -0.221 0.000 1.013 226 A HN 0.520 nan 8.150 nan 0.000 0.493 227 R N 2.394 122.741 120.500 -0.255 0.000 2.255 227 R HA 0.305 4.645 4.340 -0.000 0.000 0.326 227 R C -2.049 174.173 176.300 -0.129 0.000 0.986 227 R CA -1.612 54.395 56.100 -0.154 0.000 0.847 227 R CB 1.042 31.247 30.300 -0.159 0.000 1.111 227 R HN 0.475 nan 8.270 nan 0.000 0.452 228 P HA -0.216 nan 4.420 nan 0.000 0.218 228 P C 0.449 177.695 177.300 -0.091 0.000 1.148 228 P CA 1.223 64.275 63.100 -0.080 0.000 0.822 228 P CB 0.195 31.862 31.700 -0.056 0.000 0.784 229 D N -0.929 119.417 120.400 -0.089 0.000 2.347 229 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 229 D C 0.723 176.955 176.300 -0.113 0.000 0.976 229 D CA 0.135 54.082 54.000 -0.089 0.000 0.884 229 D CB -0.289 40.467 40.800 -0.073 0.000 0.915 229 D HN 0.057 nan 8.370 nan 0.000 0.526 230 A N 0.902 123.636 122.820 -0.144 0.000 2.351 230 A HA 0.362 4.682 4.320 -0.000 0.000 0.257 230 A C 0.317 177.790 177.584 -0.186 0.000 1.087 230 A CA -0.295 51.635 52.037 -0.178 0.000 0.798 230 A CB 0.422 19.287 19.000 -0.226 0.000 1.033 230 A HN 0.079 nan 8.150 nan 0.000 0.488 231 T N 2.823 117.261 114.554 -0.193 0.000 2.870 231 T HA 0.218 4.568 4.350 -0.000 0.000 0.300 231 T C 0.110 174.681 174.700 -0.216 0.000 0.989 231 T CA 0.253 62.240 62.100 -0.189 0.000 1.139 231 T CB 0.107 68.880 68.868 -0.159 0.000 0.920 231 T HN 0.517 nan 8.240 nan 0.000 0.537 232 K N 2.593 122.835 120.400 -0.263 0.000 2.227 232 K HA 0.560 4.880 4.320 -0.000 0.000 0.280 232 K C -0.864 175.622 176.600 -0.189 0.000 1.041 232 K CA -0.615 55.456 56.287 -0.362 0.000 0.905 232 K CB 1.295 33.275 32.500 -0.868 0.000 1.068 232 K HN 0.277 nan 8.250 nan 0.000 0.470 233 V N 4.162 124.094 119.914 0.031 0.000 2.709 233 V HA 0.341 4.461 4.120 -0.000 0.000 0.308 233 V C -1.166 175.074 176.094 0.244 0.000 1.062 233 V CA -1.036 61.332 62.300 0.113 0.000 0.901 233 V CB 1.807 33.699 31.823 0.115 0.000 1.003 233 V HN 0.518 nan 8.190 nan 0.000 0.425 234 L N 6.062 127.414 121.223 0.215 0.000 2.333 234 L HA 0.657 4.997 4.340 -0.000 0.000 0.280 234 L C -0.845 176.163 176.870 0.230 0.000 1.004 234 L CA -0.229 54.742 54.840 0.217 0.000 0.820 234 L CB 1.514 43.690 42.059 0.194 0.000 1.247 234 L HN 0.439 nan 8.230 nan 0.000 0.416 235 I N 6.940 127.637 120.570 0.212 0.000 2.359 235 I HA 0.338 4.508 4.170 -0.000 0.000 0.284 235 I C -0.094 176.225 176.117 0.338 0.000 1.018 235 I CA -0.316 61.169 61.300 0.308 0.000 1.173 235 I CB 0.968 39.163 38.000 0.324 0.000 1.326 235 I HN 0.514 nan 8.210 nan 0.000 0.462 236 I N 7.079 127.823 120.570 0.290 0.000 2.331 236 I HA 0.390 4.559 4.170 -0.000 0.000 0.292 236 I C 0.034 176.333 176.117 0.303 0.000 0.998 236 I CA -0.298 61.152 61.300 0.250 0.000 1.267 236 I CB 1.232 39.292 38.000 0.101 0.000 1.386 236 I HN 0.321 nan 8.210 nan 0.000 0.476 237 I N 5.455 126.252 120.570 0.379 0.000 2.389 237 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 237 I C -0.108 176.210 176.117 0.336 0.000 0.999 237 I CA -0.186 61.322 61.300 0.347 0.000 1.129 237 I CB 1.950 40.185 38.000 0.392 0.000 1.288 237 I HN 0.500 nan 8.210 nan 0.000 0.444 238 T N 2.930 117.643 114.554 0.264 0.000 2.894 238 T HA 0.253 4.603 4.350 -0.000 0.000 0.309 238 T C -0.562 174.334 174.700 0.327 0.000 1.208 238 T CA -0.554 61.715 62.100 0.281 0.000 1.016 238 T CB 1.457 70.525 68.868 0.332 0.000 1.192 238 T HN 0.752 nan 8.240 nan 0.000 0.491 239 D N 1.406 121.976 120.400 0.283 0.000 2.462 239 D HA 0.387 5.027 4.640 -0.000 0.000 0.221 239 D C 0.523 176.883 176.300 0.100 0.000 1.173 239 D CA -0.226 53.950 54.000 0.293 0.000 0.831 239 D CB 0.220 41.121 40.800 0.168 0.000 1.001 239 D HN 0.790 nan 8.370 nan 0.000 0.499 240 G N -0.537 108.355 108.800 0.154 0.000 2.559 240 G HA2 0.313 4.273 3.960 -0.000 0.000 0.291 240 G HA3 0.313 4.273 3.960 -0.000 0.000 0.291 240 G C -1.306 173.690 174.900 0.161 0.000 1.424 240 G CA -0.887 44.091 45.100 -0.203 0.000 0.786 240 G HN 0.024 nan 8.290 nan 0.000 0.485 241 E N -0.149 120.072 120.200 0.033 0.000 2.404 241 E HA 0.448 4.797 4.350 -0.000 0.000 0.261 241 E C 0.767 177.488 176.600 0.203 0.000 1.074 241 E CA 0.055 56.587 56.400 0.220 0.000 0.917 241 E CB 1.184 30.980 29.700 0.160 0.000 0.965 241 E HN 0.727 nan 8.360 nan 0.000 0.433 242 A N 1.628 124.621 122.820 0.288 0.000 2.540 242 A HA 0.009 4.328 4.320 -0.000 0.000 0.239 242 A C 1.125 178.859 177.584 0.251 0.000 1.061 242 A CA 0.319 52.525 52.037 0.282 0.000 0.758 242 A CB 0.012 19.253 19.000 0.402 0.000 0.991 242 A HN 0.763 nan 8.150 nan 0.000 0.502 243 T N -0.895 113.788 114.554 0.215 0.000 3.057 243 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 243 T C 0.460 175.271 174.700 0.185 0.000 1.094 243 T CA 0.601 62.799 62.100 0.163 0.000 1.088 243 T CB -0.320 68.613 68.868 0.109 0.000 0.934 243 T HN 0.803 nan 8.240 nan 0.000 0.497 244 D N 2.080 122.639 120.400 0.264 0.000 2.560 244 D HA 0.589 5.229 4.640 -0.000 0.000 0.277 244 D C -0.180 176.246 176.300 0.210 0.000 1.194 244 D CA -0.639 53.497 54.000 0.227 0.000 1.092 244 D CB 0.972 41.916 40.800 0.241 0.000 1.169 244 D HN 0.371 nan 8.370 nan 0.000 0.607 245 S N -3.696 111.958 115.700 -0.077 0.000 2.588 245 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 245 S C 0.096 174.204 174.600 -0.820 0.000 1.157 245 S CA -0.202 57.647 58.200 -0.585 0.000 0.824 245 S CB 1.558 64.603 63.200 -0.259 0.000 1.126 245 S HN 1.434 nan 8.310 nan 0.000 0.464 246 G N 1.378 109.527 108.800 -1.084 0.000 2.217 246 G HA2 0.304 4.264 3.960 -0.000 0.000 0.126 246 G HA3 0.304 4.264 3.960 -0.000 0.000 0.126 246 G C -1.499 173.169 174.900 -0.387 0.000 1.293 246 G CA 0.122 44.890 45.100 -0.553 0.000 1.219 246 G HN 1.820 nan 8.290 nan 0.000 0.477 247 N N -0.989 117.716 118.700 0.008 0.000 2.732 247 N HA 0.636 5.375 4.740 -0.000 0.000 0.259 247 N C -0.121 175.604 175.510 0.360 0.000 1.402 247 N CA -0.361 52.834 53.050 0.243 0.000 0.829 247 N CB 1.389 39.934 38.487 0.097 0.000 1.495 247 N HN 1.409 nan 8.380 nan 0.000 0.511 248 I N -3.525 117.212 120.570 0.279 0.000 3.569 248 I HA 0.506 4.676 4.170 -0.000 0.000 0.334 248 I C -0.441 175.724 176.117 0.080 0.000 1.570 248 I CA -0.485 60.917 61.300 0.171 0.000 1.082 248 I CB 0.243 38.332 38.000 0.148 0.000 1.323 248 I HN 0.199 nan 8.210 nan 0.000 0.489 249 D N 2.914 123.354 120.400 0.067 0.000 2.149 249 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 249 D C 2.291 178.595 176.300 0.007 0.000 1.001 249 D CA 2.126 56.141 54.000 0.026 0.000 0.849 249 D CB 0.045 40.857 40.800 0.020 0.000 0.939 249 D HN 0.612 nan 8.370 nan 0.000 0.449 250 A N 0.114 122.943 122.820 0.014 0.000 2.125 250 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 250 A C 2.048 179.622 177.584 -0.018 0.000 1.156 250 A CA 1.702 53.738 52.037 -0.001 0.000 0.671 250 A CB -0.221 18.784 19.000 0.009 0.000 0.794 250 A HN 0.240 nan 8.150 nan 0.000 0.459 251 A N -1.371 121.441 122.820 -0.014 0.000 2.390 251 A HA 0.245 4.564 4.320 -0.000 0.000 0.232 251 A C 1.671 179.216 177.584 -0.064 0.000 1.233 251 A CA 0.107 52.124 52.037 -0.034 0.000 0.907 251 A CB -0.009 18.986 19.000 -0.007 0.000 0.967 251 A HN 0.213 nan 8.150 nan 0.000 0.512 252 K N 1.374 121.739 120.400 -0.059 0.000 2.209 252 K HA -0.144 4.175 4.320 -0.000 0.000 0.204 252 K C 0.921 177.451 176.600 -0.116 0.000 1.048 252 K CA 1.575 57.815 56.287 -0.079 0.000 0.940 252 K CB -0.185 32.279 32.500 -0.059 0.000 0.729 252 K HN 0.756 nan 8.250 nan 0.000 0.451 253 D N 0.098 120.425 120.400 -0.122 0.000 2.355 253 D HA -0.042 4.598 4.640 -0.000 0.000 0.218 253 D C 0.838 177.025 176.300 -0.187 0.000 1.004 253 D CA 0.008 53.921 54.000 -0.145 0.000 0.880 253 D CB -0.307 40.415 40.800 -0.131 0.000 0.911 253 D HN 0.090 nan 8.370 nan 0.000 0.528 254 I N 0.942 121.390 120.570 -0.204 0.000 2.575 254 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 254 I C 0.746 176.741 176.117 -0.204 0.000 1.085 254 I CA -0.668 60.487 61.300 -0.241 0.000 1.403 254 I CB 1.127 38.983 38.000 -0.240 0.000 1.409 254 I HN -0.209 nan 8.210 nan 0.000 0.557 255 I N 6.436 126.897 120.570 -0.182 0.000 2.505 255 I HA 0.118 4.288 4.170 -0.000 0.000 0.287 255 I C 0.227 176.269 176.117 -0.125 0.000 1.104 255 I CA 0.278 61.457 61.300 -0.201 0.000 1.387 255 I CB -0.046 37.911 38.000 -0.071 0.000 1.404 255 I HN 0.476 nan 8.210 nan 0.000 0.528 256 R N 5.966 126.307 120.500 -0.265 0.000 2.409 256 R HA 0.452 4.792 4.340 -0.000 0.000 0.313 256 R C -1.438 174.809 176.300 -0.089 0.000 0.953 256 R CA -0.684 55.361 56.100 -0.091 0.000 0.849 256 R CB 1.456 31.701 30.300 -0.093 0.000 1.171 256 R HN 0.389 nan 8.270 nan 0.000 0.458 257 Y N 2.557 122.975 120.300 0.197 0.000 2.334 257 Y HA 0.468 5.018 4.550 -0.000 0.000 0.328 257 Y C 0.237 176.248 175.900 0.186 0.000 1.130 257 Y CA -0.699 57.558 58.100 0.262 0.000 1.163 257 Y CB 1.428 40.051 38.460 0.271 0.000 1.207 257 Y HN 0.429 nan 8.280 nan 0.000 0.471 258 I N 4.236 124.991 120.570 0.308 0.000 2.498 258 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 258 I C -1.451 174.767 176.117 0.169 0.000 1.032 258 I CA -0.710 60.717 61.300 0.211 0.000 1.073 258 I CB 1.061 39.158 38.000 0.162 0.000 1.251 258 I HN 0.525 nan 8.210 nan 0.000 0.426 259 I N 7.136 127.792 120.570 0.143 0.000 2.355 259 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 259 I C 0.454 176.551 176.117 -0.033 0.000 0.999 259 I CA -0.408 60.927 61.300 0.060 0.000 1.163 259 I CB 1.568 39.625 38.000 0.095 0.000 1.316 259 I HN 0.652 nan 8.210 nan 0.000 0.454 260 G N 7.080 115.765 108.800 -0.192 0.000 2.377 260 G HA2 0.584 4.544 3.960 -0.000 0.000 0.316 260 G HA3 0.584 4.544 3.960 -0.000 0.000 0.316 260 G C -0.970 173.871 174.900 -0.099 0.000 1.115 260 G CA -0.302 44.543 45.100 -0.425 0.000 0.952 260 G HN 0.502 nan 8.290 nan 0.000 0.441 261 I N 2.773 123.399 120.570 0.094 0.000 2.412 261 I HA 0.771 4.941 4.170 -0.000 0.000 0.296 261 I C 0.619 176.833 176.117 0.162 0.000 0.987 261 I CA 0.848 62.137 61.300 -0.018 0.000 1.180 261 I CB 1.336 39.145 38.000 -0.318 0.000 1.340 261 I HN 1.100 nan 8.210 nan 0.000 0.455 262 G N 5.850 114.695 108.800 0.075 0.000 2.660 262 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.247 262 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.247 262 G C 0.110 175.055 174.900 0.075 0.000 1.328 262 G CA -0.018 45.120 45.100 0.064 0.000 0.884 262 G HN 0.997 nan 8.290 nan 0.000 0.531 263 K N -0.946 119.439 120.400 -0.025 0.000 2.280 263 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 263 K C 1.637 178.110 176.600 -0.211 0.000 1.047 263 K CA 2.406 58.623 56.287 -0.117 0.000 0.942 263 K CB -0.285 32.096 32.500 -0.198 0.000 0.739 263 K HN 0.638 nan 8.250 nan 0.000 0.457 264 H N -0.779 118.159 119.070 -0.219 0.000 2.559 264 H HA 0.040 4.596 4.556 -0.001 0.000 0.273 264 H C 0.014 175.006 175.328 -0.560 0.000 1.000 264 H CA 0.732 56.529 56.048 -0.418 0.000 1.195 264 H CB 0.094 29.495 29.762 -0.602 0.000 1.368 264 H HN 0.228 nan 8.280 nan 0.000 0.592 265 F N 0.562 120.575 119.950 0.105 0.000 2.923 265 F HA 0.200 4.726 4.527 -0.001 0.000 0.314 265 F C 1.623 177.447 175.800 0.039 0.000 1.196 265 F CA -0.280 57.766 58.000 0.076 0.000 1.320 265 F CB 0.370 39.414 39.000 0.074 0.000 0.953 265 F HN -0.011 nan 8.300 nan 0.000 0.505 266 Q N -0.334 119.526 119.800 0.101 0.000 2.187 266 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 266 Q C 1.044 177.085 176.000 0.069 0.000 0.957 266 Q CA 1.047 56.890 55.803 0.067 0.000 0.857 266 Q CB -0.037 28.707 28.738 0.010 0.000 0.929 266 Q HN 0.394 nan 8.270 nan 0.000 0.453 267 T N -1.923 112.673 114.554 0.070 0.000 2.918 267 T HA 0.209 4.559 4.350 -0.000 0.000 0.283 267 T C 0.734 175.486 174.700 0.085 0.000 1.001 267 T CA -0.831 61.307 62.100 0.063 0.000 1.041 267 T CB 2.033 70.928 68.868 0.045 0.000 1.028 267 T HN 0.051 nan 8.240 nan 0.000 0.511 268 K N 0.608 121.044 120.400 0.061 0.000 2.063 268 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 268 K C 1.761 178.385 176.600 0.040 0.000 1.048 268 K CA 1.789 58.109 56.287 0.054 0.000 0.928 268 K CB -0.205 32.318 32.500 0.037 0.000 0.713 268 K HN 0.667 nan 8.250 nan 0.000 0.442 269 E N 0.708 120.930 120.200 0.036 0.000 2.058 269 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 269 E C 2.102 178.733 176.600 0.053 0.000 0.997 269 E CA 1.987 58.402 56.400 0.025 0.000 0.801 269 E CB -0.215 29.503 29.700 0.029 0.000 0.746 269 E HN 0.539 nan 8.360 nan 0.000 0.450 270 S N 0.375 116.140 115.700 0.109 0.000 2.368 270 S HA -0.258 4.211 4.470 -0.000 0.000 0.225 270 S C 1.989 176.780 174.600 0.319 0.000 1.030 270 S CA 1.175 59.500 58.200 0.208 0.000 0.999 270 S CB -0.387 62.934 63.200 0.202 0.000 0.844 270 S HN 0.231 nan 8.310 nan 0.000 0.459 271 Q N 1.098 121.043 119.800 0.241 0.000 2.084 271 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 271 Q C 2.253 178.244 176.000 -0.014 0.000 0.978 271 Q CA 1.681 57.571 55.803 0.144 0.000 0.844 271 Q CB -0.277 28.532 28.738 0.118 0.000 0.898 271 Q HN 0.715 nan 8.270 nan 0.000 0.426 272 E N -0.113 119.990 120.200 -0.162 0.000 2.268 272 E HA -0.133 4.216 4.350 -0.000 0.000 0.195 272 E C 1.923 178.316 176.600 -0.346 0.000 0.995 272 E CA 1.365 57.419 56.400 -0.577 0.000 0.836 272 E CB 0.003 29.458 29.700 -0.409 0.000 0.763 272 E HN 0.469 nan 8.360 nan 0.000 0.491 273 T N -1.193 113.323 114.554 -0.064 0.000 3.051 273 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 273 T C 1.694 176.424 174.700 0.050 0.000 1.127 273 T CA 0.487 62.598 62.100 0.019 0.000 1.107 273 T CB -0.097 68.856 68.868 0.143 0.000 0.898 273 T HN 0.101 nan 8.240 nan 0.000 0.517 274 L N -0.494 120.795 121.223 0.109 0.000 2.509 274 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 274 L C 2.564 179.556 176.870 0.203 0.000 1.123 274 L CA 0.442 55.417 54.840 0.226 0.000 0.856 274 L CB -0.596 41.554 42.059 0.151 0.000 0.985 274 L HN 0.412 nan 8.230 nan 0.000 0.456 275 H N 1.241 120.289 119.070 -0.037 0.000 2.387 275 H HA -0.178 4.378 4.556 -0.001 0.000 0.299 275 H C 2.015 177.271 175.328 -0.121 0.000 1.090 275 H CA 1.323 57.344 56.048 -0.045 0.000 1.332 275 H CB 0.143 29.886 29.762 -0.032 0.000 1.386 275 H HN 0.397 nan 8.280 nan 0.000 0.516 276 K N 0.722 121.032 120.400 -0.149 0.000 2.360 276 K HA -0.115 4.204 4.320 -0.000 0.000 0.201 276 K C 0.778 177.165 176.600 -0.354 0.000 1.046 276 K CA 1.345 57.447 56.287 -0.307 0.000 0.945 276 K CB -0.067 32.158 32.500 -0.459 0.000 0.750 276 K HN 0.180 nan 8.250 nan 0.000 0.464 277 F N 1.253 121.170 119.950 -0.055 0.000 2.749 277 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 277 F C 1.083 176.829 175.800 -0.089 0.000 1.103 277 F CA -0.516 57.418 58.000 -0.110 0.000 1.342 277 F CB 0.293 39.213 39.000 -0.134 0.000 1.098 277 F HN 0.057 nan 8.300 nan 0.000 0.586 278 A N -0.651 122.203 122.820 0.057 0.000 2.330 278 A HA 0.665 4.985 4.320 -0.000 0.000 0.329 278 A C 0.445 177.921 177.584 -0.181 0.000 1.135 278 A CA -0.513 51.504 52.037 -0.034 0.000 0.817 278 A CB 0.484 19.502 19.000 0.030 0.000 1.269 278 A HN 0.002 nan 8.150 nan 0.000 0.469 279 S N 0.656 116.097 115.700 -0.432 0.000 2.587 279 S HA 0.246 4.715 4.470 -0.000 0.000 0.260 279 S C -0.011 174.327 174.600 -0.436 0.000 1.353 279 S CA -0.155 57.623 58.200 -0.702 0.000 0.995 279 S CB 0.138 62.379 63.200 -1.599 0.000 0.912 279 S HN 0.548 nan 8.310 nan 0.000 0.568 280 K N 2.216 122.428 120.400 -0.313 0.000 2.164 280 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 280 K C -2.510 174.184 176.600 0.156 0.000 0.951 280 K CA -2.241 54.023 56.287 -0.037 0.000 0.844 280 K CB 0.616 33.085 32.500 -0.052 0.000 1.099 280 K HN 0.395 nan 8.250 nan 0.000 0.435 281 P HA 0.239 nan 4.420 nan 0.000 0.281 281 P C 0.188 177.534 177.300 0.078 0.000 1.249 281 P CA -0.455 62.694 63.100 0.082 0.000 0.810 281 P CB 1.135 32.856 31.700 0.035 0.000 1.008 282 A N 2.182 124.945 122.820 -0.094 0.000 1.978 282 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 282 A C 2.159 179.639 177.584 -0.173 0.000 1.170 282 A CA 2.172 54.049 52.037 -0.267 0.000 0.636 282 A CB -1.623 16.833 19.000 -0.908 0.000 0.810 282 A HN 0.690 nan 8.150 nan 0.000 0.448 283 S N -0.210 115.425 115.700 -0.109 0.000 2.419 283 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 283 S C 1.697 176.243 174.600 -0.089 0.000 1.019 283 S CA 1.655 59.813 58.200 -0.070 0.000 0.982 283 S CB -0.193 62.983 63.200 -0.039 0.000 0.789 283 S HN 0.652 nan 8.310 nan 0.000 0.490 284 E N 0.763 120.872 120.200 -0.153 0.000 2.127 284 E HA 0.185 4.534 4.350 -0.000 0.000 0.191 284 E C 1.100 177.453 176.600 -0.411 0.000 0.964 284 E CA 0.704 56.895 56.400 -0.348 0.000 0.832 284 E CB -0.375 28.934 29.700 -0.651 0.000 0.790 284 E HN 0.579 nan 8.360 nan 0.000 0.465 285 F N -0.149 119.738 119.950 -0.105 0.000 2.749 285 F HA 0.296 4.822 4.527 -0.001 0.000 0.300 285 F C 0.131 175.918 175.800 -0.022 0.000 1.103 285 F CA -0.137 57.737 58.000 -0.210 0.000 1.342 285 F CB 0.879 39.630 39.000 -0.415 0.000 1.098 285 F HN -0.210 nan 8.300 nan 0.000 0.586 286 V N 2.348 122.311 119.914 0.081 0.000 2.370 286 V HA 0.323 4.443 4.120 -0.000 0.000 0.283 286 V C -0.321 175.810 176.094 0.061 0.000 1.023 286 V CA -0.902 61.437 62.300 0.065 0.000 0.857 286 V CB 1.302 33.114 31.823 -0.019 0.000 0.985 286 V HN -0.098 nan 8.190 nan 0.000 0.443 287 K N 5.641 126.086 120.400 0.075 0.000 2.339 287 K HA 0.566 4.886 4.320 -0.000 0.000 0.264 287 K C -1.030 175.558 176.600 -0.020 0.000 0.986 287 K CA -0.579 55.734 56.287 0.043 0.000 0.866 287 K CB 2.283 34.826 32.500 0.072 0.000 1.103 287 K HN 0.377 nan 8.250 nan 0.000 0.441 288 I N 5.192 125.746 120.570 -0.025 0.000 2.328 288 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 288 I C -0.085 176.012 176.117 -0.034 0.000 1.012 288 I CA -0.648 60.623 61.300 -0.048 0.000 1.195 288 I CB 0.488 38.483 38.000 -0.009 0.000 1.350 288 I HN 0.370 nan 8.210 nan 0.000 0.464 289 L N 5.188 126.371 121.223 -0.067 0.000 2.365 289 L HA 0.467 4.807 4.340 -0.000 0.000 0.273 289 L C 0.980 177.794 176.870 -0.093 0.000 1.000 289 L CA -0.693 54.087 54.840 -0.099 0.000 0.819 289 L CB 2.397 44.330 42.059 -0.209 0.000 1.284 289 L HN 0.406 nan 8.230 nan 0.000 0.418 290 D N 0.684 121.042 120.400 -0.071 0.000 2.123 290 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 290 D C 0.749 176.978 176.300 -0.119 0.000 0.976 290 D CA 1.454 55.416 54.000 -0.064 0.000 0.831 290 D CB 0.464 41.244 40.800 -0.033 0.000 0.974 290 D HN 0.734 nan 8.370 nan 0.000 0.469 291 T N -3.937 110.525 114.554 -0.153 0.000 2.821 291 T HA 0.312 4.662 4.350 -0.000 0.000 0.306 291 T C 0.474 175.059 174.700 -0.192 0.000 1.313 291 T CA -0.774 61.217 62.100 -0.181 0.000 1.012 291 T CB 0.379 69.221 68.868 -0.043 0.000 1.298 291 T HN -0.165 nan 8.240 nan 0.000 0.502 292 F N 0.471 120.379 119.950 -0.070 0.000 2.293 292 F HA 0.083 4.610 4.527 -0.001 0.000 0.300 292 F C 2.309 178.104 175.800 -0.007 0.000 1.086 292 F CA 0.706 58.643 58.000 -0.105 0.000 1.375 292 F CB -0.120 38.806 39.000 -0.123 0.000 1.045 292 F HN 0.589 nan 8.300 nan 0.000 0.516 293 E N 0.303 120.603 120.200 0.168 0.000 2.338 293 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 293 E C 1.551 178.201 176.600 0.083 0.000 1.007 293 E CA 0.802 57.273 56.400 0.120 0.000 0.849 293 E CB -0.197 29.552 29.700 0.081 0.000 0.774 293 E HN 0.286 nan 8.360 nan 0.000 0.506 294 K N -0.081 120.353 120.400 0.057 0.000 2.444 294 K HA 0.074 4.393 4.320 -0.000 0.000 0.193 294 K C 0.078 176.706 176.600 0.046 0.000 1.024 294 K CA -0.234 56.075 56.287 0.036 0.000 1.077 294 K CB 0.204 32.709 32.500 0.008 0.000 0.833 294 K HN 0.049 nan 8.250 nan 0.000 0.517 295 L N 2.021 123.292 121.223 0.081 0.000 2.331 295 L HA 0.102 4.441 4.340 -0.000 0.000 0.278 295 L C -0.052 176.872 176.870 0.091 0.000 1.106 295 L CA -0.135 54.761 54.840 0.092 0.000 0.824 295 L CB 0.641 42.792 42.059 0.153 0.000 1.142 295 L HN -0.133 nan 8.230 nan 0.000 0.443 296 K N 3.320 123.757 120.400 0.061 0.000 2.451 296 K HA -0.029 4.291 4.320 -0.000 0.000 0.280 296 K C -0.300 176.333 176.600 0.055 0.000 1.020 296 K CA -0.071 56.243 56.287 0.045 0.000 1.008 296 K CB 0.250 32.765 32.500 0.025 0.000 0.917 296 K HN 0.738 nan 8.250 nan 0.000 0.478 297 D N 3.956 124.382 120.400 0.044 0.000 2.520 297 D HA -0.110 4.529 4.640 -0.000 0.000 0.243 297 D C 0.834 177.146 176.300 0.020 0.000 1.160 297 D CA 0.080 54.104 54.000 0.040 0.000 0.877 297 D CB 0.540 41.346 40.800 0.009 0.000 1.150 297 D HN 0.521 nan 8.370 nan 0.000 0.494 298 L N 5.065 126.313 121.223 0.042 0.000 2.072 298 L HA -0.050 4.289 4.340 -0.000 0.000 0.205 298 L C 2.209 179.051 176.870 -0.046 0.000 1.079 298 L CA 1.380 56.226 54.840 0.010 0.000 0.752 298 L CB -0.712 41.407 42.059 0.100 0.000 0.906 298 L HN 0.814 nan 8.230 nan 0.000 0.436 299 c N -0.811 117.745 118.600 -0.073 0.000 2.413 299 c HA -0.203 4.367 4.570 -0.000 0.000 0.276 299 c C 2.712 176.741 174.090 -0.102 0.000 1.236 299 c CA 1.751 58.013 56.329 -0.112 0.000 1.735 299 c CB -1.116 41.316 42.510 -0.129 0.000 2.031 299 c HN 0.667 nan 8.230 nan 0.000 0.474 300 T N 0.742 115.257 114.554 -0.066 0.000 2.684 300 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 300 T C 1.713 176.396 174.700 -0.028 0.000 1.036 300 T CA 1.915 63.989 62.100 -0.043 0.000 1.148 300 T CB -0.346 68.506 68.868 -0.026 0.000 0.863 300 T HN 0.599 nan 8.240 nan 0.000 0.436 301 E N 1.007 121.190 120.200 -0.029 0.000 2.072 301 E HA 0.020 4.370 4.350 -0.000 0.000 0.191 301 E C 2.345 178.943 176.600 -0.002 0.000 0.985 301 E CA 0.646 57.033 56.400 -0.021 0.000 0.801 301 E CB -0.499 29.174 29.700 -0.046 0.000 0.750 301 E HN 0.470 nan 8.360 nan 0.000 0.452 302 L N 0.679 121.894 121.223 -0.013 0.000 2.046 302 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 302 L C 2.598 179.545 176.870 0.129 0.000 1.077 302 L CA 1.228 56.112 54.840 0.075 0.000 0.747 302 L CB -0.408 41.716 42.059 0.109 0.000 0.896 302 L HN 0.117 nan 8.230 nan 0.000 0.432 303 Q N -0.156 119.669 119.800 0.041 0.000 2.167 303 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 303 Q C 2.186 178.229 176.000 0.071 0.000 0.970 303 Q CA 1.253 57.096 55.803 0.067 0.000 0.855 303 Q CB -0.024 28.699 28.738 -0.026 0.000 0.911 303 Q HN 0.401 nan 8.270 nan 0.000 0.438 304 K N 1.039 121.467 120.400 0.046 0.000 2.062 304 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 304 K C 1.524 178.159 176.600 0.058 0.000 1.051 304 K CA 1.155 57.467 56.287 0.041 0.000 0.941 304 K CB 0.260 32.774 32.500 0.025 0.000 0.719 304 K HN -0.015 nan 8.250 nan 0.000 0.440 305 K N -0.378 120.069 120.400 0.079 0.000 2.365 305 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 305 K C 0.733 177.404 176.600 0.118 0.000 1.079 305 K CA -0.184 56.160 56.287 0.095 0.000 0.979 305 K CB 0.554 33.121 32.500 0.112 0.000 0.929 305 K HN 0.034 nan 8.250 nan 0.000 0.523 306 I N 0.000 120.655 120.570 0.142 0.000 2.984 306 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 306 I CA 0.000 61.376 61.300 0.126 0.000 1.566 306 I CB 0.000 38.091 38.000 0.151 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494