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 2cl8_1_A DATA FIRST_RESID 117 DATA SEQUENCE QScLPNWIMH GKScYLFSFS GNSWYGSKRH cSQLGAHLLK IDNSKEFEFI DATA SEQUENCE ESQTSSHRIN AFWIGLSRNQ SEGPWFWEDG SAFFPNSFQV RNAVPQESLL DATA SEQUENCE HNcVWIHGSE VYNQIcNTSS YSIcEKELK 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 117 Q HA 0.000 nan 4.340 nan 0.000 0.214 117 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 117 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 117 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 118 S N -0.200 115.465 115.700 -0.057 0.000 2.595 118 S HA 0.881 5.354 4.470 0.004 0.000 0.281 118 S C -0.231 174.315 174.600 -0.089 0.000 1.117 118 S CA -0.573 57.594 58.200 -0.056 0.000 0.873 118 S CB 1.894 65.065 63.200 -0.049 0.000 1.108 118 S HN 0.551 nan 8.310 nan 0.000 0.477 119 c N 1.565 120.123 118.600 -0.070 0.000 2.562 119 c HA 0.711 5.283 4.570 0.004 0.000 0.332 119 c C 0.090 174.100 174.090 -0.132 0.000 1.201 119 c CA -0.895 55.363 56.329 -0.117 0.000 1.803 119 c CB 0.567 43.092 42.510 0.026 0.000 2.328 119 c HN 0.875 nan 8.230 nan 0.000 0.500 120 L N 3.357 124.389 121.223 -0.318 0.000 2.479 120 L HA 0.248 4.590 4.340 0.004 0.000 0.270 120 L C -1.749 175.161 176.870 0.066 0.000 1.236 120 L CA -0.835 53.869 54.840 -0.226 0.000 0.823 120 L CB -0.497 41.254 42.059 -0.514 0.000 1.098 120 L HN 0.465 nan 8.230 nan 0.000 0.500 121 P HA -0.041 nan 4.420 nan 0.000 0.264 121 P C -0.074 177.420 177.300 0.323 0.000 1.179 121 P CA 0.339 63.538 63.100 0.166 0.000 0.763 121 P CB 0.225 31.995 31.700 0.117 0.000 0.806 122 N N -1.865 116.995 118.700 0.267 0.000 2.900 122 N HA -0.183 4.559 4.740 0.004 0.000 0.240 122 N C -0.848 174.834 175.510 0.287 0.000 0.953 122 N CA 1.262 54.458 53.050 0.245 0.000 0.950 122 N CB -1.542 37.056 38.487 0.185 0.000 1.102 122 N HN 0.481 nan 8.380 nan 0.000 0.593 123 W N 1.266 122.618 121.300 0.086 0.000 2.520 123 W HA 0.616 5.278 4.660 0.003 0.000 0.323 123 W C 0.489 177.096 176.519 0.146 0.000 1.062 123 W CA -0.505 56.900 57.345 0.100 0.000 1.215 123 W CB 0.550 30.027 29.460 0.027 0.000 1.340 123 W HN -0.167 nan 8.180 nan 0.000 0.516 124 I N 4.496 125.326 120.570 0.434 0.000 2.440 124 I HA 0.241 4.413 4.170 0.004 0.000 0.294 124 I C 0.316 176.673 176.117 0.400 0.000 0.995 124 I CA -1.721 59.832 61.300 0.422 0.000 1.306 124 I CB 0.755 39.097 38.000 0.570 0.000 1.407 124 I HN 0.244 nan 8.210 nan 0.000 0.501 125 M N 6.481 126.241 119.600 0.267 0.000 2.157 125 M HA 0.261 4.743 4.480 0.004 0.000 0.354 125 M C -1.017 175.370 176.300 0.145 0.000 1.170 125 M CA 0.053 55.456 55.300 0.172 0.000 1.060 125 M CB 0.137 32.784 32.600 0.078 0.000 1.615 125 M HN 0.585 nan 8.290 nan 0.000 0.460 126 H N 2.773 121.871 119.070 0.048 0.000 2.974 126 H HA 0.427 4.985 4.556 0.004 0.000 0.366 126 H C 0.434 175.757 175.328 -0.009 0.000 1.155 126 H CA 0.881 56.813 56.048 -0.193 0.000 1.186 126 H CB 1.557 30.732 29.762 -0.979 0.000 1.799 126 H HN 0.882 nan 8.280 nan 0.000 0.541 127 G N 4.176 112.582 108.800 -0.656 0.000 2.620 127 G HA2 -0.356 3.606 3.960 0.004 0.000 0.315 127 G HA3 -0.356 3.606 3.960 0.004 0.000 0.315 127 G C 0.288 175.126 174.900 -0.104 0.000 1.179 127 G CA 0.883 45.814 45.100 -0.282 0.000 0.971 127 G HN 0.586 nan 8.290 nan 0.000 0.544 128 K N 0.817 121.215 120.400 -0.004 0.000 2.758 128 K HA 0.566 4.889 4.320 0.004 0.000 0.208 128 K C -0.356 176.218 176.600 -0.044 0.000 1.091 128 K CA 0.394 56.666 56.287 -0.026 0.000 1.059 128 K CB 0.726 33.216 32.500 -0.017 0.000 0.801 128 K HN 0.423 nan 8.250 nan 0.000 0.470 129 S N -0.755 114.904 115.700 -0.067 0.000 2.685 129 S HA 0.471 4.944 4.470 0.004 0.000 0.282 129 S C -1.154 173.288 174.600 -0.264 0.000 1.159 129 S CA -0.778 57.280 58.200 -0.237 0.000 0.833 129 S CB 1.718 64.612 63.200 -0.510 0.000 1.151 129 S HN 0.134 nan 8.310 nan 0.000 0.485 130 c N 2.145 120.552 118.600 -0.322 0.000 2.379 130 c HA 0.733 5.305 4.570 0.004 0.000 0.323 130 c C -1.059 172.952 174.090 -0.133 0.000 1.262 130 c CA -0.713 55.577 56.329 -0.064 0.000 1.581 130 c CB -0.809 41.724 42.510 0.037 0.000 2.221 130 c HN 0.801 nan 8.230 nan 0.000 0.497 131 Y N 2.018 122.466 120.300 0.248 0.000 2.468 131 Y HA 0.701 5.253 4.550 0.004 0.000 0.342 131 Y C 0.004 175.637 175.900 -0.446 0.000 1.021 131 Y CA -0.962 57.069 58.100 -0.115 0.000 1.079 131 Y CB 1.007 39.324 38.460 -0.237 0.000 1.226 131 Y HN 0.471 nan 8.280 nan 0.000 0.460 132 L N 3.813 124.518 121.223 -0.863 0.000 2.349 132 L HA 0.513 4.855 4.340 0.004 0.000 0.278 132 L C -1.777 174.621 176.870 -0.787 0.000 0.996 132 L CA -0.709 53.465 54.840 -1.110 0.000 0.825 132 L CB 0.922 41.853 42.059 -1.880 0.000 1.243 132 L HN 0.624 nan 8.230 nan 0.000 0.412 133 F N 2.965 122.723 119.950 -0.320 0.000 2.335 133 F HA 0.184 4.713 4.527 0.003 0.000 0.365 133 F C 0.878 176.490 175.800 -0.313 0.000 1.122 133 F CA -0.163 57.645 58.000 -0.321 0.000 1.151 133 F CB 1.582 40.394 39.000 -0.314 0.000 1.282 133 F HN 0.383 nan 8.300 nan 0.000 0.513 134 S N 4.827 120.419 115.700 -0.181 0.000 2.473 134 S HA 0.300 4.772 4.470 0.004 0.000 0.312 134 S C 0.017 174.368 174.600 -0.414 0.000 1.087 134 S CA -0.561 57.554 58.200 -0.141 0.000 1.077 134 S CB -0.453 62.753 63.200 0.011 0.000 1.065 134 S HN 0.446 nan 8.310 nan 0.000 0.510 135 F N 4.024 123.721 119.950 -0.422 0.000 2.727 135 F HA 0.282 4.811 4.527 0.003 0.000 0.349 135 F C 1.175 176.376 175.800 -0.999 0.000 1.172 135 F CA -0.059 57.282 58.000 -1.098 0.000 1.355 135 F CB -0.044 38.554 39.000 -0.670 0.000 1.546 135 F HN 0.450 nan 8.300 nan 0.000 0.596 136 S N 0.042 115.438 115.700 -0.507 0.000 2.614 136 S HA 0.641 5.114 4.470 0.004 0.000 0.275 136 S C 0.054 174.800 174.600 0.245 0.000 1.161 136 S CA -0.704 57.488 58.200 -0.014 0.000 0.969 136 S CB 0.794 63.956 63.200 -0.063 0.000 1.059 136 S HN 0.452 nan 8.310 nan 0.000 0.482 137 G N 3.198 112.182 108.800 0.308 0.000 2.559 137 G HA2 0.423 4.385 3.960 0.004 0.000 0.235 137 G HA3 0.423 4.385 3.960 0.004 0.000 0.235 137 G C -0.318 174.679 174.900 0.162 0.000 1.266 137 G CA 0.098 45.325 45.100 0.212 0.000 0.847 137 G HN 0.767 nan 8.290 nan 0.000 0.583 138 N N -1.576 117.247 118.700 0.204 0.000 4.455 138 N HA 0.099 4.842 4.740 0.004 0.000 0.204 138 N C -0.058 175.630 175.510 0.296 0.000 1.182 138 N CA 0.015 53.182 53.050 0.196 0.000 0.916 138 N CB 1.148 39.721 38.487 0.142 0.000 1.543 138 N HN 0.781 nan 8.380 nan 0.000 0.536 139 S N 0.169 115.979 115.700 0.184 0.000 2.617 139 S HA 0.127 4.599 4.470 0.004 0.000 0.259 139 S C 1.263 175.686 174.600 -0.294 0.000 1.301 139 S CA -0.092 58.184 58.200 0.126 0.000 0.984 139 S CB 0.599 63.894 63.200 0.158 0.000 0.954 139 S HN 0.721 nan 8.310 nan 0.000 0.572 140 W N 0.731 121.355 121.300 -1.128 0.000 2.363 140 W HA -0.099 4.563 4.660 0.004 0.000 0.296 140 W C 1.558 177.622 176.519 -0.759 0.000 1.212 140 W CA 1.255 57.645 57.345 -1.591 0.000 1.260 140 W CB -0.548 27.792 29.460 -1.868 0.000 1.131 140 W HN 0.853 nan 8.180 nan 0.000 0.530 141 Y N -0.496 119.708 120.300 -0.160 0.000 2.220 141 Y HA 0.006 4.558 4.550 0.003 0.000 0.291 141 Y C 2.739 178.530 175.900 -0.182 0.000 1.129 141 Y CA 1.322 59.336 58.100 -0.143 0.000 1.161 141 Y CB -1.171 37.301 38.460 0.021 0.000 0.997 141 Y HN -0.034 nan 8.280 nan 0.000 0.522 142 G N -0.337 108.498 108.800 0.058 0.000 2.459 142 G HA2 -0.288 3.674 3.960 0.004 0.000 0.217 142 G HA3 -0.288 3.674 3.960 0.004 0.000 0.217 142 G C 1.867 176.769 174.900 0.005 0.000 1.183 142 G CA 1.385 46.509 45.100 0.039 0.000 0.776 142 G HN 0.350 nan 8.290 nan 0.000 0.552 143 S N 0.365 116.032 115.700 -0.054 0.000 2.372 143 S HA -0.200 4.273 4.470 0.004 0.000 0.227 143 S C 2.132 176.669 174.600 -0.105 0.000 1.044 143 S CA 1.858 60.044 58.200 -0.023 0.000 1.050 143 S CB -0.285 62.882 63.200 -0.056 0.000 0.901 143 S HN 0.559 nan 8.310 nan 0.000 0.447 144 K N 1.486 121.695 120.400 -0.318 0.000 2.002 144 K HA -0.171 4.151 4.320 0.004 0.000 0.209 144 K C 2.495 179.022 176.600 -0.122 0.000 1.048 144 K CA 1.469 57.555 56.287 -0.336 0.000 0.930 144 K CB -0.217 31.916 32.500 -0.611 0.000 0.714 144 K HN 0.436 nan 8.250 nan 0.000 0.438 145 R N -0.458 120.010 120.500 -0.052 0.000 2.083 145 R HA -0.241 4.101 4.340 0.004 0.000 0.237 145 R C 2.295 178.632 176.300 0.062 0.000 1.137 145 R CA 2.081 58.190 56.100 0.016 0.000 0.951 145 R CB -1.075 29.248 30.300 0.037 0.000 0.851 145 R HN 0.376 nan 8.270 nan 0.000 0.434 146 H N 0.707 119.767 119.070 -0.017 0.000 2.353 146 H HA -0.129 4.430 4.556 0.004 0.000 0.298 146 H C 1.791 177.130 175.328 0.019 0.000 1.103 146 H CA 2.236 58.287 56.048 0.005 0.000 1.293 146 H CB -0.555 29.209 29.762 0.002 0.000 1.372 146 H HN 0.361 nan 8.280 nan 0.000 0.501 147 c N -0.799 117.694 118.600 -0.180 0.000 2.429 147 c HA -0.097 4.475 4.570 0.004 0.000 0.277 147 c C 3.199 177.249 174.090 -0.067 0.000 1.262 147 c CA 1.435 57.656 56.329 -0.181 0.000 1.733 147 c CB -1.095 41.356 42.510 -0.098 0.000 2.010 147 c HN 0.744 nan 8.230 nan 0.000 0.483 148 S N -0.210 115.473 115.700 -0.028 0.000 2.406 148 S HA -0.160 4.313 4.470 0.004 0.000 0.228 148 S C 1.911 176.517 174.600 0.009 0.000 1.020 148 S CA 1.231 59.437 58.200 0.009 0.000 0.965 148 S CB -0.282 62.928 63.200 0.015 0.000 0.798 148 S HN 0.697 nan 8.310 nan 0.000 0.488 149 Q N 0.244 120.049 119.800 0.009 0.000 2.170 149 Q HA -0.006 4.337 4.340 0.004 0.000 0.203 149 Q C 1.445 177.453 176.000 0.012 0.000 0.976 149 Q CA 1.142 56.959 55.803 0.023 0.000 0.858 149 Q CB -0.297 28.476 28.738 0.059 0.000 0.907 149 Q HN 0.560 nan 8.270 nan 0.000 0.433 150 L N -0.145 121.075 121.223 -0.005 0.000 2.660 150 L HA 0.212 4.555 4.340 0.004 0.000 0.238 150 L C 0.951 177.806 176.870 -0.026 0.000 1.161 150 L CA 0.114 54.964 54.840 0.017 0.000 0.937 150 L CB -0.577 41.557 42.059 0.124 0.000 1.122 150 L HN 0.235 nan 8.230 nan 0.000 0.435 151 G N 0.462 109.252 108.800 -0.017 0.000 2.283 151 G HA2 -0.223 3.739 3.960 0.004 0.000 0.280 151 G HA3 -0.223 3.739 3.960 0.004 0.000 0.280 151 G C 0.294 175.183 174.900 -0.018 0.000 1.029 151 G CA 0.398 45.483 45.100 -0.024 0.000 0.840 151 G HN 0.616 nan 8.290 nan 0.000 0.505 152 A N -0.704 122.128 122.820 0.020 0.000 2.616 152 A HA 1.084 5.406 4.320 0.004 0.000 0.253 152 A C -0.091 177.533 177.584 0.065 0.000 1.239 152 A CA 0.251 52.300 52.037 0.020 0.000 0.914 152 A CB 1.016 20.092 19.000 0.127 0.000 1.454 152 A HN 1.818 nan 8.150 nan 0.000 0.460 153 H N -2.923 116.170 119.070 0.039 0.000 2.942 153 H HA 0.712 5.271 4.556 0.004 0.000 0.316 153 H C -1.109 174.231 175.328 0.020 0.000 1.323 153 H CA -1.034 55.025 56.048 0.019 0.000 1.144 153 H CB 0.230 30.016 29.762 0.040 0.000 1.866 153 H HN 0.499 nan 8.280 nan 0.000 0.545 154 L N 1.085 122.410 121.223 0.171 0.000 2.452 154 L HA 0.095 4.438 4.340 0.004 0.000 0.267 154 L C 0.130 177.178 176.870 0.298 0.000 1.188 154 L CA -0.930 53.992 54.840 0.137 0.000 0.821 154 L CB 0.395 42.501 42.059 0.077 0.000 1.102 154 L HN 0.536 nan 8.230 nan 0.000 0.470 155 L N 3.330 124.688 121.223 0.226 0.000 2.525 155 L HA 0.016 4.359 4.340 0.004 0.000 0.278 155 L C 0.010 177.092 176.870 0.354 0.000 1.218 155 L CA 0.723 55.715 54.840 0.253 0.000 0.878 155 L CB 0.016 42.208 42.059 0.222 0.000 1.127 155 L HN 0.510 nan 8.230 nan 0.000 0.492 156 K N 6.101 126.628 120.400 0.211 0.000 2.323 156 K HA 0.490 4.812 4.320 0.004 0.000 0.259 156 K C -1.192 175.201 176.600 -0.345 0.000 0.947 156 K CA -0.567 55.558 56.287 -0.269 0.000 0.819 156 K CB 0.836 33.179 32.500 -0.263 0.000 1.109 156 K HN 0.727 nan 8.250 nan 0.000 0.429 157 I N 5.239 125.435 120.570 -0.624 0.000 2.307 157 I HA 0.093 4.265 4.170 0.004 0.000 0.289 157 I C -0.204 175.859 176.117 -0.090 0.000 1.021 157 I CA -0.413 60.880 61.300 -0.012 0.000 1.224 157 I CB 1.427 39.722 38.000 0.492 0.000 1.376 157 I HN 0.787 nan 8.210 nan 0.000 0.470 158 D N 3.837 124.228 120.400 -0.015 0.000 2.232 158 D HA -0.039 4.603 4.640 0.004 0.000 0.220 158 D C 0.353 176.709 176.300 0.092 0.000 0.982 158 D CA 0.859 54.856 54.000 -0.004 0.000 0.892 158 D CB 0.131 40.930 40.800 -0.002 0.000 1.040 158 D HN 0.601 nan 8.370 nan 0.000 0.463 159 N N -0.980 117.799 118.700 0.132 0.000 2.563 159 N HA 0.291 5.033 4.740 0.004 0.000 0.288 159 N C 0.195 175.833 175.510 0.214 0.000 1.246 159 N CA -0.610 52.529 53.050 0.147 0.000 0.946 159 N CB 0.986 39.549 38.487 0.127 0.000 1.213 159 N HN -0.281 nan 8.380 nan 0.000 0.578 160 S N -0.756 115.060 115.700 0.194 0.000 2.402 160 S HA -0.080 4.393 4.470 0.004 0.000 0.229 160 S C 1.394 176.158 174.600 0.273 0.000 1.021 160 S CA 0.871 59.225 58.200 0.257 0.000 0.974 160 S CB -0.365 62.947 63.200 0.188 0.000 0.800 160 S HN 0.533 nan 8.310 nan 0.000 0.484 161 K N 1.040 121.569 120.400 0.215 0.000 2.032 161 K HA -0.133 4.189 4.320 0.004 0.000 0.209 161 K C 2.251 178.999 176.600 0.246 0.000 1.048 161 K CA 1.436 57.854 56.287 0.218 0.000 0.927 161 K CB -0.109 32.514 32.500 0.205 0.000 0.712 161 K HN 0.369 nan 8.250 nan 0.000 0.441 162 E N -0.115 120.243 120.200 0.264 0.000 2.051 162 E HA -0.217 4.136 4.350 0.004 0.000 0.192 162 E C 1.845 178.566 176.600 0.202 0.000 0.991 162 E CA 1.141 57.687 56.400 0.243 0.000 0.799 162 E CB -0.134 29.723 29.700 0.263 0.000 0.748 162 E HN 0.286 nan 8.360 nan 0.000 0.449 163 F N 1.650 121.689 119.950 0.148 0.000 2.091 163 F HA -0.237 4.292 4.527 0.004 0.000 0.299 163 F C 2.126 177.960 175.800 0.058 0.000 1.103 163 F CA 2.041 60.126 58.000 0.142 0.000 1.228 163 F CB -0.005 39.133 39.000 0.230 0.000 0.984 163 F HN 0.028 nan 8.300 nan 0.000 0.477 164 E N -0.527 119.648 120.200 -0.040 0.000 2.153 164 E HA -0.238 4.114 4.350 0.004 0.000 0.194 164 E C 1.922 178.397 176.600 -0.209 0.000 0.988 164 E CA 1.532 57.843 56.400 -0.149 0.000 0.811 164 E CB -0.395 29.334 29.700 0.048 0.000 0.746 164 E HN 0.576 nan 8.360 nan 0.000 0.466 165 F N 0.930 120.686 119.950 -0.323 0.000 2.113 165 F HA -0.174 4.355 4.527 0.004 0.000 0.297 165 F C 1.813 177.370 175.800 -0.406 0.000 1.103 165 F CA 1.036 58.770 58.000 -0.443 0.000 1.248 165 F CB -0.103 38.371 39.000 -0.876 0.000 0.999 165 F HN -0.060 nan 8.300 nan 0.000 0.475 166 I N 0.986 121.209 120.570 -0.579 0.000 2.163 166 I HA -0.273 3.899 4.170 0.004 0.000 0.243 166 I C 2.515 178.272 176.117 -0.600 0.000 1.085 166 I CA 1.647 62.601 61.300 -0.576 0.000 1.347 166 I CB -1.437 36.373 38.000 -0.315 0.000 1.044 166 I HN 0.329 nan 8.210 nan 0.000 0.408 167 E N 1.065 120.866 120.200 -0.665 0.000 2.204 167 E HA -0.159 4.193 4.350 0.004 0.000 0.195 167 E C 2.127 178.471 176.600 -0.428 0.000 0.990 167 E CA 1.184 57.217 56.400 -0.611 0.000 0.821 167 E CB 0.219 29.424 29.700 -0.825 0.000 0.750 167 E HN 0.416 nan 8.360 nan 0.000 0.477 168 S N 0.877 116.313 115.700 -0.439 0.000 2.402 168 S HA -0.116 4.357 4.470 0.004 0.000 0.229 168 S C 1.807 176.178 174.600 -0.382 0.000 1.021 168 S CA 0.804 58.793 58.200 -0.352 0.000 0.974 168 S CB -0.026 62.978 63.200 -0.325 0.000 0.800 168 S HN 0.273 nan 8.310 nan 0.000 0.484 169 Q N 1.091 120.557 119.800 -0.557 0.000 2.083 169 Q HA -0.041 4.302 4.340 0.004 0.000 0.198 169 Q C 2.625 178.435 176.000 -0.317 0.000 0.969 169 Q CA 1.822 57.285 55.803 -0.566 0.000 0.838 169 Q CB -1.451 26.599 28.738 -1.146 0.000 0.900 169 Q HN 0.780 nan 8.270 nan 0.000 0.436 170 T N -0.888 113.430 114.554 -0.393 0.000 2.904 170 T HA -0.073 4.279 4.350 0.004 0.000 0.267 170 T C 2.074 176.770 174.700 -0.007 0.000 1.059 170 T CA 1.429 63.388 62.100 -0.235 0.000 1.137 170 T CB -0.321 68.419 68.868 -0.212 0.000 0.879 170 T HN 0.297 nan 8.240 nan 0.000 0.467 171 S N 1.945 117.582 115.700 -0.105 0.000 2.489 171 S HA 0.014 4.486 4.470 0.004 0.000 0.228 171 S C 1.988 176.542 174.600 -0.078 0.000 0.995 171 S CA 0.564 58.720 58.200 -0.074 0.000 0.934 171 S CB -0.636 62.497 63.200 -0.113 0.000 0.771 171 S HN 0.681 nan 8.310 nan 0.000 0.522 172 S N -0.125 115.503 115.700 -0.120 0.000 2.597 172 S HA 0.274 4.747 4.470 0.004 0.000 0.224 172 S C -0.113 174.259 174.600 -0.381 0.000 0.955 172 S CA -0.534 57.525 58.200 -0.234 0.000 0.933 172 S CB -0.544 62.469 63.200 -0.312 0.000 0.788 172 S HN 0.682 nan 8.310 nan 0.000 0.488 173 H N 1.175 120.281 119.070 0.060 0.000 2.616 173 H HA 0.342 4.900 4.556 0.004 0.000 0.229 173 H C 0.998 176.457 175.328 0.220 0.000 1.418 173 H CA -0.654 55.517 56.048 0.206 0.000 1.248 173 H CB 0.401 30.433 29.762 0.450 0.000 1.822 173 H HN 0.337 nan 8.280 nan 0.000 0.522 174 R N 0.142 120.746 120.500 0.174 0.000 2.285 174 R HA -0.030 4.312 4.340 0.004 0.000 0.213 174 R C 0.801 177.212 176.300 0.185 0.000 1.068 174 R CA 0.521 56.717 56.100 0.160 0.000 1.004 174 R CB -0.136 30.179 30.300 0.025 0.000 0.873 174 R HN 0.217 nan 8.270 nan 0.000 0.467 175 I N 1.220 121.864 120.570 0.123 0.000 2.502 175 I HA -0.187 3.986 4.170 0.004 0.000 0.258 175 I C 0.126 176.170 176.117 -0.122 0.000 1.172 175 I CA 1.036 62.358 61.300 0.036 0.000 1.430 175 I CB -1.531 36.494 38.000 0.042 0.000 1.086 175 I HN 0.267 nan 8.210 nan 0.000 0.440 176 N N -1.313 117.267 118.700 -0.200 0.000 2.525 176 N HA 0.635 5.377 4.740 0.004 0.000 0.270 176 N C -0.958 174.018 175.510 -0.890 0.000 1.321 176 N CA -0.454 52.180 53.050 -0.693 0.000 0.797 176 N CB 2.256 40.228 38.487 -0.859 0.000 1.529 176 N HN 0.047 nan 8.380 nan 0.000 0.491 177 A N 0.631 122.632 122.820 -1.366 0.000 2.320 177 A HA 0.792 5.115 4.320 0.004 0.000 0.334 177 A C -1.515 175.347 177.584 -1.204 0.000 1.147 177 A CA -0.277 50.930 52.037 -1.384 0.000 0.820 177 A CB 0.279 17.755 19.000 -2.540 0.000 1.218 177 A HN 0.521 nan 8.150 nan 0.000 0.482 178 F N 0.065 119.701 119.950 -0.522 0.000 2.477 178 F HA 0.398 4.927 4.527 0.004 0.000 0.335 178 F C -0.362 175.420 175.800 -0.030 0.000 1.130 178 F CA -0.334 57.535 58.000 -0.219 0.000 0.948 178 F CB 1.201 40.138 39.000 -0.105 0.000 1.154 178 F HN 0.652 nan 8.300 nan 0.000 0.439 179 W N 5.243 126.709 121.300 0.277 0.000 2.193 179 W HA 0.456 5.118 4.660 0.003 0.000 0.338 179 W C 0.240 176.931 176.519 0.287 0.000 1.310 179 W CA -0.379 57.178 57.345 0.353 0.000 1.243 179 W CB 0.521 30.158 29.460 0.296 0.000 1.165 179 W HN 0.368 nan 8.180 nan 0.000 0.566 180 I N -0.420 120.529 120.570 0.631 0.000 3.206 180 I HA 0.728 4.901 4.170 0.004 0.000 0.313 180 I C 0.949 177.380 176.117 0.524 0.000 1.103 180 I CA -1.413 60.169 61.300 0.470 0.000 0.985 180 I CB 1.542 39.787 38.000 0.408 0.000 1.240 180 I HN 0.477 nan 8.210 nan 0.000 0.464 181 G N 2.066 111.176 108.800 0.517 0.000 3.352 181 G HA2 0.332 4.294 3.960 0.004 0.000 0.236 181 G HA3 0.332 4.294 3.960 0.004 0.000 0.236 181 G C -0.434 174.738 174.900 0.455 0.000 1.324 181 G CA 0.207 45.617 45.100 0.517 0.000 1.404 181 G HN 0.406 nan 8.290 nan 0.000 0.542 182 L N 1.286 122.631 121.223 0.202 0.000 2.362 182 L HA 0.776 5.119 4.340 0.004 0.000 0.275 182 L C -0.097 176.585 176.870 -0.313 0.000 0.998 182 L CA -0.404 54.232 54.840 -0.340 0.000 0.820 182 L CB 2.167 43.709 42.059 -0.861 0.000 1.270 182 L HN 0.157 nan 8.230 nan 0.000 0.415 183 S N 4.186 119.639 115.700 -0.412 0.000 2.672 183 S HA 0.882 5.354 4.470 0.004 0.000 0.271 183 S C -1.175 173.352 174.600 -0.122 0.000 1.171 183 S CA -0.962 57.046 58.200 -0.319 0.000 0.817 183 S CB 1.865 64.590 63.200 -0.792 0.000 1.150 183 S HN 0.917 nan 8.310 nan 0.000 0.478 184 R N -0.105 120.362 120.500 -0.056 0.000 2.764 184 R HA 0.601 4.944 4.340 0.004 0.000 0.270 184 R C -0.723 175.621 176.300 0.073 0.000 1.014 184 R CA -0.966 55.157 56.100 0.038 0.000 0.904 184 R CB 0.608 30.634 30.300 -0.456 0.000 1.236 184 R HN 0.549 nan 8.270 nan 0.000 0.466 185 N N -0.068 118.705 118.700 0.121 0.000 2.511 185 N HA -0.023 4.719 4.740 0.004 0.000 0.190 185 N C -0.452 175.035 175.510 -0.037 0.000 1.037 185 N CA 0.489 53.571 53.050 0.053 0.000 0.895 185 N CB 0.227 38.746 38.487 0.053 0.000 1.149 185 N HN 0.504 nan 8.380 nan 0.000 0.437 186 Q N 1.422 121.178 119.800 -0.074 0.000 2.286 186 Q HA 0.140 4.482 4.340 0.004 0.000 0.265 186 Q C 0.644 176.562 176.000 -0.136 0.000 1.080 186 Q CA 0.033 55.781 55.803 -0.093 0.000 0.906 186 Q CB 0.957 29.639 28.738 -0.093 0.000 1.227 186 Q HN 0.020 nan 8.270 nan 0.000 0.409 187 S N 2.134 117.774 115.700 -0.100 0.000 2.523 187 S HA -0.230 4.242 4.470 0.004 0.000 0.264 187 S C 0.321 174.849 174.600 -0.119 0.000 0.978 187 S CA 1.583 59.724 58.200 -0.098 0.000 0.963 187 S CB 0.032 63.199 63.200 -0.055 0.000 0.737 187 S HN 0.600 nan 8.310 nan 0.000 0.528 188 E N -1.128 118.984 120.200 -0.148 0.000 2.762 188 E HA 0.448 4.800 4.350 0.004 0.000 0.384 188 E C -0.227 176.266 176.600 -0.179 0.000 1.086 188 E CA 0.136 56.435 56.400 -0.168 0.000 0.769 188 E CB 0.262 29.902 29.700 -0.099 0.000 1.560 188 E HN 0.260 nan 8.360 nan 0.000 0.384 189 G N 1.373 110.015 108.800 -0.262 0.000 3.086 189 G HA2 0.687 4.650 3.960 0.004 0.000 0.282 189 G HA3 0.687 4.650 3.960 0.004 0.000 0.282 189 G C -2.691 172.039 174.900 -0.284 0.000 1.343 189 G CA -1.219 43.758 45.100 -0.205 0.000 0.895 189 G HN 0.163 nan 8.290 nan 0.000 0.557 190 P HA 0.254 nan 4.420 nan 0.000 0.280 190 P C -0.931 176.344 177.300 -0.043 0.000 1.244 190 P CA -0.404 62.645 63.100 -0.086 0.000 0.784 190 P CB 0.852 32.575 31.700 0.039 0.000 0.913 191 W N 3.911 125.269 121.300 0.097 0.000 2.181 191 W HA 0.308 4.970 4.660 0.004 0.000 0.335 191 W C 0.419 177.028 176.519 0.150 0.000 1.310 191 W CA -0.127 57.218 57.345 -0.000 0.000 1.226 191 W CB 0.105 29.401 29.460 -0.274 0.000 1.155 191 W HN 0.301 nan 8.180 nan 0.000 0.565 192 F N 0.414 120.467 119.950 0.172 0.000 2.601 192 F HA 0.642 5.171 4.527 0.004 0.000 0.309 192 F C -1.049 174.795 175.800 0.072 0.000 1.089 192 F CA -2.592 55.492 58.000 0.139 0.000 0.940 192 F CB 0.546 39.643 39.000 0.162 0.000 1.273 192 F HN 0.313 nan 8.300 nan 0.000 0.450 193 W N 2.221 123.685 121.300 0.274 0.000 2.183 193 W HA 0.361 5.023 4.660 0.003 0.000 0.348 193 W C 1.468 178.091 176.519 0.174 0.000 1.257 193 W CA 0.083 57.531 57.345 0.171 0.000 1.324 193 W CB 1.018 30.614 29.460 0.227 0.000 1.144 193 W HN 0.788 nan 8.180 nan 0.000 0.622 194 E N -0.046 120.443 120.200 0.481 0.000 2.118 194 E HA -0.309 4.044 4.350 0.004 0.000 0.195 194 E C 1.305 178.075 176.600 0.283 0.000 0.992 194 E CA 2.007 58.603 56.400 0.328 0.000 0.804 194 E CB -0.671 29.185 29.700 0.260 0.000 0.741 194 E HN 0.472 nan 8.360 nan 0.000 0.458 195 D N 0.025 120.567 120.400 0.236 0.000 2.352 195 D HA 0.023 4.665 4.640 0.004 0.000 0.232 195 D C 1.400 177.849 176.300 0.248 0.000 1.055 195 D CA 0.757 54.847 54.000 0.151 0.000 0.891 195 D CB -0.138 40.689 40.800 0.046 0.000 0.897 195 D HN 0.412 nan 8.370 nan 0.000 0.529 196 G N 0.384 109.431 108.800 0.412 0.000 2.234 196 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 196 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 196 G C 0.445 175.560 174.900 0.358 0.000 0.987 196 G CA 0.565 45.904 45.100 0.397 0.000 0.625 196 G HN 0.788 nan 8.290 nan 0.000 0.532 197 S N 0.421 116.345 115.700 0.373 0.000 2.572 197 S HA 0.691 5.164 4.470 0.004 0.000 0.279 197 S C 0.700 175.597 174.600 0.495 0.000 1.341 197 S CA 0.325 58.740 58.200 0.359 0.000 1.043 197 S CB 1.873 65.249 63.200 0.294 0.000 0.887 197 S HN 1.870 nan 8.310 nan 0.000 0.516 198 A N 2.119 125.175 122.820 0.393 0.000 2.386 198 A HA 0.465 4.787 4.320 0.004 0.000 0.248 198 A C -0.274 177.614 177.584 0.507 0.000 1.082 198 A CA -0.644 51.633 52.037 0.400 0.000 0.789 198 A CB -0.141 19.020 19.000 0.267 0.000 1.025 198 A HN 0.903 nan 8.150 nan 0.000 0.490 199 F N 2.156 122.276 119.950 0.282 0.000 2.445 199 F HA 0.517 5.046 4.527 0.004 0.000 0.359 199 F C -0.669 175.288 175.800 0.262 0.000 1.101 199 F CA -0.384 57.754 58.000 0.231 0.000 1.177 199 F CB 0.318 39.345 39.000 0.046 0.000 1.110 199 F HN 0.489 nan 8.300 nan 0.000 0.522 200 F N 9.623 129.206 119.950 -0.611 0.000 2.467 200 F HA 0.523 5.053 4.527 0.004 0.000 0.336 200 F C -2.293 172.846 175.800 -1.102 0.000 1.123 200 F CA -3.107 54.469 58.000 -0.707 0.000 0.964 200 F CB 1.543 40.382 39.000 -0.268 0.000 1.136 200 F HN 0.273 nan 8.300 nan 0.000 0.447 201 P HA 0.130 nan 4.420 nan 0.000 0.225 201 P C -0.577 176.123 177.300 -0.999 0.000 1.813 201 P CA -0.098 62.206 63.100 -1.326 0.000 1.013 201 P CB -0.301 30.893 31.700 -0.843 0.000 1.961 202 N N -0.434 117.875 118.700 -0.651 0.000 2.412 202 N HA -0.003 4.739 4.740 0.004 0.000 0.184 202 N C 0.648 176.037 175.510 -0.202 0.000 1.101 202 N CA 0.003 52.909 53.050 -0.241 0.000 0.881 202 N CB 0.122 38.681 38.487 0.119 0.000 0.969 202 N HN 0.089 nan 8.380 nan 0.000 0.459 203 S N -0.308 115.186 115.700 -0.344 0.000 2.613 203 S HA 0.247 4.719 4.470 0.004 0.000 0.235 203 S C -0.011 174.340 174.600 -0.416 0.000 1.073 203 S CA -0.296 57.721 58.200 -0.305 0.000 0.899 203 S CB 0.299 63.371 63.200 -0.214 0.000 0.818 203 S HN 0.491 nan 8.310 nan 0.000 0.484 204 F N 0.378 120.092 119.950 -0.393 0.000 2.779 204 F HA 0.854 5.384 4.527 0.004 0.000 0.316 204 F C -1.285 174.460 175.800 -0.092 0.000 1.164 204 F CA -1.357 56.451 58.000 -0.318 0.000 0.924 204 F CB 0.948 39.668 39.000 -0.466 0.000 1.348 204 F HN -0.238 nan 8.300 nan 0.000 0.467 205 Q N 1.047 120.950 119.800 0.172 0.000 2.377 205 Q HA 0.675 5.017 4.340 0.004 0.000 0.271 205 Q C -1.711 174.419 176.000 0.216 0.000 1.077 205 Q CA -0.979 54.924 55.803 0.167 0.000 0.820 205 Q CB 2.421 31.189 28.738 0.050 0.000 1.347 205 Q HN 0.734 nan 8.270 nan 0.000 0.444 206 V N 4.522 124.496 119.914 0.100 0.000 2.555 206 V HA 0.446 4.568 4.120 0.004 0.000 0.286 206 V C 0.295 176.384 176.094 -0.008 0.000 1.044 206 V CA -0.352 61.898 62.300 -0.083 0.000 1.026 206 V CB 0.748 32.320 31.823 -0.419 0.000 0.981 206 V HN 0.641 nan 8.190 nan 0.000 0.480 207 R N 3.313 123.789 120.500 -0.040 0.000 2.674 207 R HA 0.442 4.784 4.340 0.004 0.000 0.266 207 R C -0.139 176.263 176.300 0.170 0.000 1.016 207 R CA -0.825 55.309 56.100 0.058 0.000 1.062 207 R CB 0.638 30.926 30.300 -0.019 0.000 1.142 207 R HN 0.828 nan 8.270 nan 0.000 0.517 208 N N -0.467 118.319 118.700 0.143 0.000 2.791 208 N HA -0.152 4.590 4.740 0.004 0.000 0.250 208 N C -0.234 175.297 175.510 0.035 0.000 1.082 208 N CA 0.926 54.011 53.050 0.059 0.000 0.680 208 N CB -1.201 37.280 38.487 -0.010 0.000 0.918 208 N HN 0.799 nan 8.380 nan 0.000 0.555 209 A N -1.335 121.518 122.820 0.054 0.000 2.197 209 A HA 0.329 4.651 4.320 0.004 0.000 0.210 209 A C 0.738 178.345 177.584 0.039 0.000 1.180 209 A CA 0.169 52.249 52.037 0.071 0.000 0.846 209 A CB 0.641 19.699 19.000 0.097 0.000 0.884 209 A HN 0.176 nan 8.150 nan 0.000 0.487 210 V N 1.831 121.756 119.914 0.019 0.000 2.617 210 V HA 0.011 4.134 4.120 0.004 0.000 0.304 210 V C -1.022 175.070 176.094 -0.003 0.000 1.040 210 V CA -0.576 61.729 62.300 0.007 0.000 1.149 210 V CB 0.222 32.046 31.823 0.002 0.000 0.914 210 V HN 0.280 nan 8.190 nan 0.000 0.487 211 P HA -0.341 nan 4.420 nan 0.000 0.221 211 P C 1.559 178.851 177.300 -0.013 0.000 0.967 211 P CA 2.024 65.118 63.100 -0.009 0.000 1.038 211 P CB -0.016 31.680 31.700 -0.007 0.000 0.731 212 Q N -0.266 119.527 119.800 -0.012 0.000 2.002 212 Q HA -0.198 4.145 4.340 0.004 0.000 0.204 212 Q C 1.853 177.842 176.000 -0.017 0.000 0.988 212 Q CA 2.154 57.950 55.803 -0.011 0.000 0.843 212 Q CB -1.442 27.291 28.738 -0.009 0.000 0.908 212 Q HN 0.587 nan 8.270 nan 0.000 0.420 213 E N -0.019 120.156 120.200 -0.041 0.000 2.438 213 E HA 0.100 4.453 4.350 0.004 0.000 0.192 213 E C 0.959 177.446 176.600 -0.188 0.000 1.110 213 E CA 0.547 56.889 56.400 -0.097 0.000 0.893 213 E CB 0.186 29.826 29.700 -0.099 0.000 0.990 213 E HN 0.089 nan 8.360 nan 0.000 0.490 214 S N -0.103 115.549 115.700 -0.081 0.000 2.524 214 S HA 0.169 4.642 4.470 0.004 0.000 0.222 214 S C 0.610 175.256 174.600 0.077 0.000 1.040 214 S CA -0.608 57.568 58.200 -0.039 0.000 0.915 214 S CB 0.104 63.302 63.200 -0.003 0.000 0.831 214 S HN 0.431 nan 8.310 nan 0.000 0.492 215 L N 3.664 124.930 121.223 0.072 0.000 2.628 215 L HA 0.014 4.357 4.340 0.004 0.000 0.274 215 L C 0.237 177.210 176.870 0.171 0.000 1.209 215 L CA 0.759 55.649 54.840 0.083 0.000 0.930 215 L CB 0.057 42.145 42.059 0.048 0.000 1.183 215 L HN 0.495 nan 8.230 nan 0.000 0.492 216 L N 2.630 123.891 121.223 0.064 0.000 5.060 216 L HA -0.283 4.060 4.340 0.004 0.000 0.408 216 L C -0.274 176.536 176.870 -0.100 0.000 0.917 216 L CA 0.453 55.275 54.840 -0.030 0.000 1.627 216 L CB -1.374 40.636 42.059 -0.081 0.000 1.732 216 L HN 0.771 nan 8.230 nan 0.000 0.611 217 H N 0.825 119.873 119.070 -0.037 0.000 2.914 217 H HA 0.279 4.837 4.556 0.004 0.000 0.264 217 H C 0.983 176.332 175.328 0.035 0.000 1.433 217 H CA -0.068 55.966 56.048 -0.024 0.000 1.342 217 H CB 0.124 29.875 29.762 -0.019 0.000 1.582 217 H HN 0.166 nan 8.280 nan 0.000 0.525 218 N N 1.116 119.833 118.700 0.028 0.000 2.177 218 N HA 0.079 4.821 4.740 0.004 0.000 0.218 218 N C -0.527 174.970 175.510 -0.022 0.000 1.182 218 N CA 0.139 53.198 53.050 0.016 0.000 0.882 218 N CB 0.801 39.211 38.487 -0.129 0.000 1.052 218 N HN 0.311 nan 8.380 nan 0.000 0.519 219 c N 0.649 119.150 118.600 -0.164 0.000 2.470 219 c HA 0.649 5.222 4.570 0.004 0.000 0.341 219 c C 0.377 174.411 174.090 -0.094 0.000 1.190 219 c CA -0.669 55.413 56.329 -0.412 0.000 1.904 219 c CB 2.263 44.219 42.510 -0.923 0.000 2.354 219 c HN -0.056 nan 8.230 nan 0.000 0.509 220 V N 2.415 122.288 119.914 -0.067 0.000 2.448 220 V HA 0.600 4.723 4.120 0.004 0.000 0.295 220 V C -0.682 175.573 176.094 0.268 0.000 1.025 220 V CA -0.240 61.992 62.300 -0.113 0.000 0.859 220 V CB 1.175 32.732 31.823 -0.444 0.000 0.988 220 V HN 0.967 nan 8.190 nan 0.000 0.431 221 W N 5.444 126.731 121.300 -0.022 0.000 2.820 221 W HA 0.863 5.526 4.660 0.004 0.000 0.350 221 W C -1.336 175.140 176.519 -0.072 0.000 1.116 221 W CA -2.414 54.877 57.345 -0.089 0.000 1.146 221 W CB 0.627 29.777 29.460 -0.516 0.000 1.433 221 W HN 0.368 nan 8.180 nan 0.000 0.561 222 I N 2.422 123.141 120.570 0.248 0.000 2.359 222 I HA 0.252 4.424 4.170 0.004 0.000 0.294 222 I C -0.449 175.700 176.117 0.053 0.000 0.987 222 I CA -0.818 60.555 61.300 0.122 0.000 1.225 222 I CB 1.142 39.172 38.000 0.049 0.000 1.366 222 I HN 0.630 nan 8.210 nan 0.000 0.466 223 H N 4.821 123.885 119.070 -0.009 0.000 2.744 223 H HA 0.403 4.962 4.556 0.004 0.000 0.339 223 H C 0.671 176.022 175.328 0.039 0.000 1.004 223 H CA 0.207 56.219 56.048 -0.061 0.000 1.257 223 H CB 1.556 31.294 29.762 -0.041 0.000 1.552 223 H HN 0.846 nan 8.280 nan 0.000 0.522 224 G N 2.980 111.838 108.800 0.097 0.000 2.646 224 G HA2 -0.395 3.568 3.960 0.004 0.000 0.324 224 G HA3 -0.395 3.568 3.960 0.004 0.000 0.324 224 G C 0.596 175.474 174.900 -0.037 0.000 1.195 224 G CA 0.801 45.880 45.100 -0.034 0.000 0.976 224 G HN 0.590 nan 8.290 nan 0.000 0.546 225 S N 1.310 116.981 115.700 -0.048 0.000 2.629 225 S HA 0.478 4.950 4.470 0.004 0.000 0.236 225 S C 0.119 174.712 174.600 -0.012 0.000 1.010 225 S CA 0.484 58.662 58.200 -0.036 0.000 0.981 225 S CB 1.108 64.298 63.200 -0.017 0.000 0.919 225 S HN 0.599 nan 8.310 nan 0.000 0.514 226 E N 1.058 121.202 120.200 -0.095 0.000 2.221 226 E HA 0.581 4.934 4.350 0.004 0.000 0.268 226 E C -1.028 175.339 176.600 -0.388 0.000 0.933 226 E CA -0.582 55.645 56.400 -0.288 0.000 0.809 226 E CB 1.703 31.080 29.700 -0.539 0.000 1.190 226 E HN -0.066 nan 8.360 nan 0.000 0.406 227 V N 3.209 122.828 119.914 -0.493 0.000 2.357 227 V HA 0.377 4.499 4.120 0.004 0.000 0.284 227 V C -1.167 174.648 176.094 -0.465 0.000 1.018 227 V CA -0.704 61.340 62.300 -0.426 0.000 0.841 227 V CB 0.074 31.519 31.823 -0.630 0.000 0.991 227 V HN 0.555 nan 8.190 nan 0.000 0.437 228 Y N 3.082 123.382 120.300 0.000 0.000 2.468 228 Y HA 0.422 4.975 4.550 0.004 0.000 0.342 228 Y C 0.874 176.623 175.900 -0.252 0.000 1.021 228 Y CA -1.277 56.775 58.100 -0.080 0.000 1.079 228 Y CB 1.465 39.922 38.460 -0.004 0.000 1.226 228 Y HN 0.693 nan 8.280 nan 0.000 0.460 229 N N 1.754 120.436 118.700 -0.031 0.000 2.525 229 N HA 0.356 5.098 4.740 0.004 0.000 0.271 229 N C -0.904 174.562 175.510 -0.073 0.000 1.194 229 N CA -0.470 52.554 53.050 -0.044 0.000 0.964 229 N CB 1.681 40.309 38.487 0.236 0.000 1.126 229 N HN 0.517 nan 8.380 nan 0.000 0.452 230 Q N 0.985 120.716 119.800 -0.116 0.000 2.534 230 Q HA 0.441 4.784 4.340 0.004 0.000 0.290 230 Q C -1.441 174.454 176.000 -0.174 0.000 0.991 230 Q CA -0.639 55.008 55.803 -0.261 0.000 0.783 230 Q CB 1.776 29.842 28.738 -1.120 0.000 1.470 230 Q HN 0.683 nan 8.270 nan 0.000 0.406 231 I N 2.447 122.822 120.570 -0.324 0.000 2.587 231 I HA -0.065 4.107 4.170 0.004 0.000 0.284 231 I C 1.088 177.188 176.117 -0.028 0.000 1.134 231 I CA -0.095 61.039 61.300 -0.277 0.000 1.410 231 I CB 0.552 38.356 38.000 -0.325 0.000 1.392 231 I HN 0.782 nan 8.210 nan 0.000 0.545 232 c N 4.478 123.005 118.600 -0.122 0.000 2.398 232 c HA -0.182 4.390 4.570 0.004 0.000 0.282 232 c C 1.698 175.685 174.090 -0.171 0.000 1.275 232 c CA 1.460 57.608 56.329 -0.302 0.000 1.797 232 c CB -1.831 40.420 42.510 -0.432 0.000 1.991 232 c HN 0.930 nan 8.230 nan 0.000 0.505 233 N N -1.060 117.683 118.700 0.071 0.000 2.328 233 N HA 0.055 4.798 4.740 0.004 0.000 0.247 233 N C -0.301 175.354 175.510 0.241 0.000 1.165 233 N CA -0.051 53.099 53.050 0.167 0.000 0.873 233 N CB -0.441 38.187 38.487 0.235 0.000 1.125 233 N HN 0.170 nan 8.380 nan 0.000 0.513 234 T N 0.259 115.014 114.554 0.335 0.000 2.946 234 T HA -0.002 4.351 4.350 0.004 0.000 0.311 234 T C 0.300 175.321 174.700 0.534 0.000 1.063 234 T CA -0.090 62.235 62.100 0.374 0.000 1.139 234 T CB 0.853 69.918 68.868 0.328 0.000 0.994 234 T HN 0.306 nan 8.240 nan 0.000 0.547 235 S N 1.776 117.674 115.700 0.330 0.000 2.548 235 S HA 0.552 5.024 4.470 0.004 0.000 0.277 235 S C -0.017 174.714 174.600 0.218 0.000 1.315 235 S CA -0.350 58.023 58.200 0.289 0.000 1.050 235 S CB 0.415 63.698 63.200 0.139 0.000 0.918 235 S HN 0.754 nan 8.310 nan 0.000 0.497 236 S N 2.233 118.076 115.700 0.238 0.000 2.694 236 S HA 0.462 4.935 4.470 0.004 0.000 0.273 236 S C -1.628 172.979 174.600 0.012 0.000 1.180 236 S CA -0.718 57.391 58.200 -0.151 0.000 0.864 236 S CB 0.119 63.018 63.200 -0.502 0.000 1.198 236 S HN 0.746 nan 8.310 nan 0.000 0.499 237 Y N 1.179 121.251 120.300 -0.380 0.000 2.344 237 Y HA 0.606 5.158 4.550 0.003 0.000 0.330 237 Y C 0.922 176.763 175.900 -0.098 0.000 1.330 237 Y CA -0.164 57.732 58.100 -0.341 0.000 1.479 237 Y CB 1.318 39.270 38.460 -0.847 0.000 1.428 237 Y HN 0.792 nan 8.280 nan 0.000 0.544 238 S N -0.294 115.563 115.700 0.262 0.000 2.611 238 S HA 0.626 5.098 4.470 0.004 0.000 0.268 238 S C -1.561 173.149 174.600 0.184 0.000 1.156 238 S CA -1.005 57.384 58.200 0.315 0.000 0.817 238 S CB 1.472 64.852 63.200 0.298 0.000 1.122 238 S HN 0.498 nan 8.310 nan 0.000 0.466 239 I N 1.067 121.688 120.570 0.086 0.000 2.447 239 I HA 0.412 4.585 4.170 0.004 0.000 0.287 239 I C -0.621 175.395 176.117 -0.168 0.000 1.023 239 I CA -0.594 60.603 61.300 -0.171 0.000 1.083 239 I CB 1.538 39.403 38.000 -0.225 0.000 1.245 239 I HN 0.697 nan 8.210 nan 0.000 0.434 240 c N 4.163 122.577 118.600 -0.311 0.000 2.382 240 c HA 0.529 5.102 4.570 0.004 0.000 0.363 240 c C 0.327 174.265 174.090 -0.254 0.000 1.213 240 c CA -0.371 55.800 56.329 -0.263 0.000 2.363 240 c CB 1.151 43.476 42.510 -0.308 0.000 2.397 240 c HN 0.741 nan 8.230 nan 0.000 0.573 241 E N 1.262 121.290 120.200 -0.287 0.000 2.275 241 E HA 0.414 4.766 4.350 0.004 0.000 0.270 241 E C -1.293 175.046 176.600 -0.435 0.000 0.882 241 E CA -0.453 55.725 56.400 -0.370 0.000 0.758 241 E CB 1.188 30.683 29.700 -0.341 0.000 1.195 241 E HN 0.700 nan 8.360 nan 0.000 0.419 242 K N 3.863 124.142 120.400 -0.202 0.000 2.413 242 K HA 0.297 4.620 4.320 0.004 0.000 0.257 242 K C -0.961 175.538 176.600 -0.168 0.000 0.946 242 K CA -0.556 55.624 56.287 -0.178 0.000 0.823 242 K CB 1.369 33.741 32.500 -0.213 0.000 1.109 242 K HN 0.425 nan 8.250 nan 0.000 0.427 243 E N 2.776 122.936 120.200 -0.066 0.000 2.371 243 E HA 0.128 4.481 4.350 0.004 0.000 0.257 243 E C 0.426 176.987 176.600 -0.065 0.000 1.134 243 E CA -0.036 56.335 56.400 -0.049 0.000 0.919 243 E CB 0.910 30.626 29.700 0.027 0.000 1.025 243 E HN 0.544 nan 8.360 nan 0.000 0.438 244 L N 0.073 121.261 121.223 -0.058 0.000 2.609 244 L HA 0.343 4.686 4.340 0.004 0.000 0.230 244 L C 0.743 177.589 176.870 -0.039 0.000 1.087 244 L CA 0.249 55.054 54.840 -0.058 0.000 0.874 244 L CB 0.042 42.065 42.059 -0.061 0.000 1.114 244 L HN 0.547 nan 8.230 nan 0.000 0.488 245 K N 0.000 120.384 120.400 -0.027 0.000 2.780 245 K HA 0.000 4.322 4.320 0.004 0.000 0.191 245 K CA 0.000 nan 56.287 nan 0.000 0.838 245 K CB 0.000 nan 32.500 nan 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543