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 1f7c_1_A DATA FIRST_RESID 191 DATA SEQUENCE AQLDSIGFSI IKKCIHAVET RGINEQGLYR IVGVNSRVQK LLSILMDPXX DATA SEQUENCE XXXXETEICA EWEIKTITSA LKTYLRMLPG PLMMYQFQRS FIKAAKLENQ DATA SEQUENCE ESRVSEIHSL VHRLPEKNRQ MLHLLMNHLA KVADNHKQNL MTVANLGVVF DATA SEQUENCE GPTLLRPXXX TVAAIMDIKF QNIVIEILIE NHEKIFNTVP E 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 191 A HA 0.000 nan 4.320 nan 0.000 0.244 191 A C 0.000 177.569 177.584 -0.024 0.000 1.274 191 A CA 0.000 52.047 52.037 0.016 0.000 0.836 191 A CB 0.000 19.153 19.000 0.256 0.000 0.831 192 Q N -0.784 119.063 119.800 0.078 0.000 2.668 192 Q HA 0.559 4.898 4.340 -0.001 0.000 0.298 192 Q C -0.994 175.092 176.000 0.143 0.000 1.071 192 Q CA -0.603 55.238 55.803 0.065 0.000 0.789 192 Q CB 1.584 30.365 28.738 0.072 0.000 1.497 192 Q HN 0.623 nan 8.270 nan 0.000 0.460 193 L N 2.741 124.041 121.223 0.128 0.000 2.934 193 L HA 0.113 4.453 4.340 -0.001 0.000 0.233 193 L C 0.181 177.219 176.870 0.280 0.000 1.358 193 L CA -0.164 54.794 54.840 0.197 0.000 1.233 193 L CB -0.502 41.653 42.059 0.160 0.000 1.594 193 L HN 0.496 nan 8.230 nan 0.000 0.439 194 D N -2.064 118.483 120.400 0.246 0.000 2.549 194 D HA 0.108 4.748 4.640 -0.001 0.000 0.270 194 D C 1.175 177.622 176.300 0.244 0.000 1.181 194 D CA -0.256 53.861 54.000 0.196 0.000 1.070 194 D CB 0.782 41.653 40.800 0.119 0.000 1.154 194 D HN 0.048 nan 8.370 nan 0.000 0.602 195 S N -0.650 115.121 115.700 0.118 0.000 2.440 195 S HA -0.158 4.311 4.470 -0.001 0.000 0.238 195 S C 1.908 176.570 174.600 0.104 0.000 1.010 195 S CA 0.408 58.658 58.200 0.082 0.000 0.972 195 S CB -0.439 62.763 63.200 0.003 0.000 0.774 195 S HN 0.497 nan 8.310 nan 0.000 0.501 196 I N 2.628 123.250 120.570 0.086 0.000 2.252 196 I HA -0.016 4.153 4.170 -0.001 0.000 0.245 196 I C 2.820 178.935 176.117 -0.004 0.000 1.102 196 I CA 1.248 62.571 61.300 0.038 0.000 1.385 196 I CB -2.180 35.845 38.000 0.041 0.000 1.064 196 I HN 0.468 nan 8.210 nan 0.000 0.414 197 G N 0.614 109.451 108.800 0.062 0.000 2.433 197 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 197 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 197 G C 1.610 176.382 174.900 -0.214 0.000 1.186 197 G CA 0.408 45.449 45.100 -0.098 0.000 0.779 197 G HN 0.225 nan 8.290 nan 0.000 0.543 198 F N 1.246 121.135 119.950 -0.102 0.000 2.269 198 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 198 F C 3.050 178.767 175.800 -0.139 0.000 1.082 198 F CA 1.284 59.221 58.000 -0.105 0.000 1.360 198 F CB -0.301 38.663 39.000 -0.061 0.000 1.041 198 F HN 0.231 nan 8.300 nan 0.000 0.512 199 S N 0.421 116.147 115.700 0.044 0.000 2.355 199 S HA -0.153 4.316 4.470 -0.001 0.000 0.222 199 S C 2.169 176.697 174.600 -0.120 0.000 1.031 199 S CA 1.293 59.474 58.200 -0.033 0.000 0.993 199 S CB -0.442 62.738 63.200 -0.033 0.000 0.859 199 S HN 0.325 nan 8.310 nan 0.000 0.453 200 I N 1.593 122.033 120.570 -0.216 0.000 2.163 200 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 200 I C 2.228 178.169 176.117 -0.292 0.000 1.085 200 I CA 1.035 62.153 61.300 -0.303 0.000 1.347 200 I CB -0.408 37.277 38.000 -0.524 0.000 1.044 200 I HN 0.346 nan 8.210 nan 0.000 0.408 201 I N 1.051 121.417 120.570 -0.339 0.000 2.179 201 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 201 I C 2.475 178.486 176.117 -0.177 0.000 1.088 201 I CA 1.738 62.882 61.300 -0.259 0.000 1.357 201 I CB -1.091 36.738 38.000 -0.284 0.000 1.051 201 I HN 0.273 nan 8.210 nan 0.000 0.409 202 K N 0.799 121.123 120.400 -0.127 0.000 2.057 202 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 202 K C 2.090 178.654 176.600 -0.060 0.000 1.049 202 K CA 1.260 57.499 56.287 -0.080 0.000 0.931 202 K CB -0.104 32.371 32.500 -0.042 0.000 0.714 202 K HN 0.307 nan 8.250 nan 0.000 0.440 203 K N 0.261 120.615 120.400 -0.076 0.000 2.097 203 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 203 K C 2.241 178.821 176.600 -0.033 0.000 1.049 203 K CA 1.287 57.543 56.287 -0.050 0.000 0.933 203 K CB -0.129 32.324 32.500 -0.079 0.000 0.717 203 K HN 0.176 nan 8.250 nan 0.000 0.442 204 C N 0.669 119.918 119.300 -0.085 0.000 2.457 204 C HA 0.005 4.464 4.460 -0.001 0.000 0.278 204 C C 2.476 177.402 174.990 -0.106 0.000 1.309 204 C CA 0.058 59.027 59.018 -0.082 0.000 1.735 204 C CB -0.525 27.163 27.740 -0.086 0.000 1.992 204 C HN 0.382 nan 8.230 nan 0.000 0.493 205 I N 0.714 121.173 120.570 -0.185 0.000 2.179 205 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 205 I C 2.514 178.541 176.117 -0.149 0.000 1.088 205 I CA 1.716 62.793 61.300 -0.371 0.000 1.357 205 I CB -1.740 36.036 38.000 -0.373 0.000 1.051 205 I HN 0.511 nan 8.210 nan 0.000 0.409 206 H N 1.373 120.375 119.070 -0.114 0.000 2.352 206 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 206 H C 2.071 177.387 175.328 -0.020 0.000 1.097 206 H CA 1.952 57.971 56.048 -0.049 0.000 1.311 206 H CB 0.384 30.120 29.762 -0.044 0.000 1.377 206 H HN 0.260 nan 8.280 nan 0.000 0.504 207 A N 0.495 123.318 122.820 0.005 0.000 1.898 207 A HA -0.086 4.233 4.320 -0.001 0.000 0.216 207 A C 2.893 180.446 177.584 -0.051 0.000 1.181 207 A CA 1.497 53.525 52.037 -0.015 0.000 0.620 207 A CB -0.882 18.142 19.000 0.040 0.000 0.819 207 A HN 0.302 nan 8.150 nan 0.000 0.442 208 V N 0.283 120.183 119.914 -0.024 0.000 2.343 208 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 208 V C 2.438 178.557 176.094 0.041 0.000 1.051 208 V CA 2.318 64.634 62.300 0.026 0.000 1.036 208 V CB -0.819 31.077 31.823 0.121 0.000 0.654 208 V HN 0.639 nan 8.190 nan 0.000 0.451 209 E N 0.395 120.616 120.200 0.035 0.000 2.072 209 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 209 E C 2.266 178.815 176.600 -0.085 0.000 0.985 209 E CA 1.806 58.210 56.400 0.006 0.000 0.801 209 E CB -0.339 29.374 29.700 0.022 0.000 0.750 209 E HN 0.788 nan 8.360 nan 0.000 0.452 210 T N -0.552 113.880 114.554 -0.204 0.000 3.055 210 T HA -0.033 4.317 4.350 -0.001 0.000 0.265 210 T C 1.630 176.274 174.700 -0.094 0.000 1.111 210 T CA 0.723 62.708 62.100 -0.191 0.000 1.118 210 T CB -0.077 68.585 68.868 -0.342 0.000 0.909 210 T HN 0.203 nan 8.240 nan 0.000 0.501 211 R N -0.749 119.711 120.500 -0.067 0.000 2.468 211 R HA 0.376 4.715 4.340 -0.001 0.000 0.352 211 R C 1.274 177.562 176.300 -0.020 0.000 0.858 211 R CA 0.138 56.219 56.100 -0.031 0.000 1.108 211 R CB 0.013 30.303 30.300 -0.016 0.000 1.741 211 R HN 0.265 nan 8.270 nan 0.000 0.504 212 G N 0.672 109.461 108.800 -0.019 0.000 4.008 212 G HA2 0.090 4.049 3.960 -0.001 0.000 0.278 212 G HA3 0.090 4.049 3.960 -0.001 0.000 0.278 212 G C 0.641 175.535 174.900 -0.010 0.000 1.021 212 G CA -0.236 44.854 45.100 -0.017 0.000 0.833 212 G HN 0.084 nan 8.290 nan 0.000 0.454 213 I N 1.171 121.739 120.570 -0.004 0.000 2.335 213 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 213 I C 1.688 177.804 176.117 -0.003 0.000 1.129 213 I CA 1.186 62.486 61.300 0.002 0.000 1.402 213 I CB 0.160 38.157 38.000 -0.005 0.000 1.069 213 I HN 0.071 nan 8.210 nan 0.000 0.424 214 N N 0.397 119.092 118.700 -0.008 0.000 2.422 214 N HA -0.011 4.729 4.740 -0.001 0.000 0.181 214 N C 0.187 175.692 175.510 -0.008 0.000 1.080 214 N CA 0.164 53.208 53.050 -0.009 0.000 0.893 214 N CB -0.074 38.405 38.487 -0.013 0.000 0.973 214 N HN 0.394 nan 8.380 nan 0.000 0.456 215 E N 1.963 122.156 120.200 -0.011 0.000 2.465 215 E HA -0.023 4.326 4.350 -0.001 0.000 0.260 215 E C 0.233 176.829 176.600 -0.007 0.000 0.980 215 E CA 0.404 56.795 56.400 -0.014 0.000 0.927 215 E CB 0.720 30.403 29.700 -0.028 0.000 0.934 215 E HN 0.280 nan 8.360 nan 0.000 0.459 216 Q N 0.140 119.937 119.800 -0.004 0.000 2.352 216 Q HA 0.275 4.614 4.340 -0.001 0.000 0.260 216 Q C 0.834 176.838 176.000 0.007 0.000 0.976 216 Q CA 0.393 56.200 55.803 0.005 0.000 0.881 216 Q CB 0.786 29.527 28.738 0.004 0.000 1.235 216 Q HN 0.839 nan 8.270 nan 0.000 0.419 217 G N 2.402 111.216 108.800 0.024 0.000 2.221 217 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.265 217 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.265 217 G C 0.017 174.935 174.900 0.030 0.000 1.041 217 G CA -0.287 44.832 45.100 0.032 0.000 0.807 217 G HN 0.536 nan 8.290 nan 0.000 0.502 218 L N -0.706 120.536 121.223 0.032 0.000 2.628 218 L HA 0.096 4.436 4.340 -0.001 0.000 0.274 218 L C 1.701 178.645 176.870 0.124 0.000 1.209 218 L CA 0.812 55.636 54.840 -0.026 0.000 0.930 218 L CB -0.156 41.918 42.059 0.025 0.000 1.183 218 L HN 0.533 nan 8.230 nan 0.000 0.492 219 Y N 0.176 120.519 120.300 0.073 0.000 4.894 219 Y HA -0.359 4.191 4.550 -0.001 0.000 0.270 219 Y C 1.891 177.775 175.900 -0.027 0.000 0.930 219 Y CA 1.334 59.462 58.100 0.047 0.000 1.814 219 Y CB -1.016 37.551 38.460 0.179 0.000 1.235 219 Y HN 0.652 nan 8.280 nan 0.000 0.480 220 R N 0.468 121.028 120.500 0.100 0.000 2.123 220 R HA 0.141 4.481 4.340 -0.001 0.000 0.209 220 R C 0.504 176.812 176.300 0.013 0.000 1.078 220 R CA 0.369 56.496 56.100 0.045 0.000 1.028 220 R CB 0.390 30.720 30.300 0.050 0.000 0.939 220 R HN 0.107 nan 8.270 nan 0.000 0.463 221 I N 3.297 123.870 120.570 0.005 0.000 2.452 221 I HA 0.089 4.259 4.170 -0.001 0.000 0.287 221 I C 0.065 176.173 176.117 -0.015 0.000 1.079 221 I CA -0.144 61.151 61.300 -0.007 0.000 1.387 221 I CB 1.253 39.245 38.000 -0.013 0.000 1.404 221 I HN -0.120 nan 8.210 nan 0.000 0.522 222 V N 6.504 126.412 119.914 -0.010 0.000 2.567 222 V HA 0.557 4.677 4.120 -0.001 0.000 0.289 222 V C 0.947 177.038 176.094 -0.005 0.000 1.049 222 V CA -0.551 61.743 62.300 -0.010 0.000 0.969 222 V CB 1.351 33.169 31.823 -0.009 0.000 0.995 222 V HN 0.938 nan 8.190 nan 0.000 0.471 223 G N 2.355 111.154 108.800 -0.002 0.000 2.557 223 G HA2 0.464 4.423 3.960 -0.001 0.000 0.292 223 G HA3 0.464 4.423 3.960 -0.001 0.000 0.292 223 G C -0.416 174.495 174.900 0.018 0.000 1.237 223 G CA -0.637 44.470 45.100 0.011 0.000 0.978 223 G HN 0.573 nan 8.290 nan 0.000 0.498 224 V N 2.109 122.042 119.914 0.033 0.000 2.403 224 V HA -0.031 4.088 4.120 -0.001 0.000 0.265 224 V C 1.822 177.939 176.094 0.037 0.000 1.034 224 V CA -0.376 61.945 62.300 0.034 0.000 1.036 224 V CB 0.573 32.422 31.823 0.043 0.000 1.032 224 V HN 0.829 nan 8.190 nan 0.000 0.478 225 N N 3.971 122.686 118.700 0.024 0.000 2.096 225 N HA -0.215 4.524 4.740 -0.001 0.000 0.195 225 N C 1.854 177.383 175.510 0.031 0.000 1.017 225 N CA 2.322 55.384 53.050 0.021 0.000 0.870 225 N CB 0.162 38.657 38.487 0.014 0.000 1.024 225 N HN 0.685 nan 8.380 nan 0.000 0.434 226 S N 0.661 116.385 115.700 0.040 0.000 2.353 226 S HA -0.095 4.374 4.470 -0.001 0.000 0.222 226 S C 1.910 176.561 174.600 0.084 0.000 1.035 226 S CA 1.036 59.268 58.200 0.053 0.000 1.025 226 S CB -0.159 63.071 63.200 0.050 0.000 0.902 226 S HN 0.484 nan 8.310 nan 0.000 0.440 227 R N 0.474 121.043 120.500 0.115 0.000 2.115 227 R HA 0.019 4.358 4.340 -0.001 0.000 0.226 227 R C 2.247 178.624 176.300 0.129 0.000 1.100 227 R CA 0.916 57.148 56.100 0.220 0.000 0.980 227 R CB -0.713 29.755 30.300 0.279 0.000 0.875 227 R HN 0.277 nan 8.270 nan 0.000 0.445 228 V N 1.658 121.599 119.914 0.045 0.000 2.220 228 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 228 V C 2.460 178.515 176.094 -0.064 0.000 1.049 228 V CA 1.756 64.034 62.300 -0.037 0.000 1.003 228 V CB -0.545 31.269 31.823 -0.016 0.000 0.634 228 V HN 0.273 nan 8.190 nan 0.000 0.444 229 Q N -0.010 119.781 119.800 -0.016 0.000 2.152 229 Q HA -0.280 4.059 4.340 -0.001 0.000 0.206 229 Q C 2.225 178.215 176.000 -0.017 0.000 0.985 229 Q CA 1.985 57.781 55.803 -0.012 0.000 0.863 229 Q CB -0.519 28.226 28.738 0.011 0.000 0.904 229 Q HN 0.668 nan 8.270 nan 0.000 0.422 230 K N 0.245 120.653 120.400 0.014 0.000 2.097 230 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 230 K C 2.039 178.606 176.600 -0.054 0.000 1.050 230 K CA 0.599 56.921 56.287 0.058 0.000 0.938 230 K CB -0.055 32.570 32.500 0.207 0.000 0.718 230 K HN 0.107 nan 8.250 nan 0.000 0.442 231 L N 1.402 122.431 121.223 -0.322 0.000 2.072 231 L HA -0.073 4.267 4.340 -0.001 0.000 0.205 231 L C 1.821 178.488 176.870 -0.339 0.000 1.079 231 L CA 1.385 55.816 54.840 -0.680 0.000 0.752 231 L CB -0.388 40.998 42.059 -1.122 0.000 0.906 231 L HN 0.195 nan 8.230 nan 0.000 0.436 232 L N -0.408 120.688 121.223 -0.212 0.000 1.989 232 L HA -0.260 4.079 4.340 -0.001 0.000 0.211 232 L C 2.758 179.585 176.870 -0.072 0.000 1.071 232 L CA 1.836 56.607 54.840 -0.115 0.000 0.749 232 L CB -0.899 41.128 42.059 -0.052 0.000 0.890 232 L HN 0.549 nan 8.230 nan 0.000 0.431 233 S N -0.111 115.562 115.700 -0.045 0.000 2.402 233 S HA -0.196 4.273 4.470 -0.001 0.000 0.233 233 S C 1.807 176.399 174.600 -0.014 0.000 1.030 233 S CA 1.320 59.512 58.200 -0.013 0.000 1.003 233 S CB -0.734 62.470 63.200 0.007 0.000 0.813 233 S HN 0.432 nan 8.310 nan 0.000 0.477 234 I N 0.759 121.309 120.570 -0.032 0.000 2.716 234 I HA 0.045 4.214 4.170 -0.001 0.000 0.259 234 I C 1.974 178.067 176.117 -0.041 0.000 1.172 234 I CA 0.727 62.018 61.300 -0.015 0.000 1.478 234 I CB -0.241 37.767 38.000 0.014 0.000 1.104 234 I HN 0.271 nan 8.210 nan 0.000 0.439 235 L N -0.024 121.149 121.223 -0.083 0.000 2.492 235 L HA -0.056 4.284 4.340 -0.001 0.000 0.223 235 L C 2.402 179.236 176.870 -0.060 0.000 1.132 235 L CA 0.241 55.026 54.840 -0.091 0.000 0.850 235 L CB -0.248 41.726 42.059 -0.142 0.000 0.966 235 L HN 0.252 nan 8.230 nan 0.000 0.454 236 M N -0.763 118.818 119.600 -0.033 0.000 2.156 236 M HA 0.060 4.540 4.480 -0.001 0.000 0.264 236 M C 0.309 176.608 176.300 -0.002 0.000 1.067 236 M CA 1.156 56.452 55.300 -0.007 0.000 1.131 236 M CB -0.900 31.706 32.600 0.010 0.000 1.368 236 M HN 0.147 nan 8.290 nan 0.000 0.416 237 D N -1.424 118.975 120.400 -0.002 0.000 2.798 237 D HA 0.355 4.995 4.640 -0.001 0.000 0.265 237 D C -2.524 173.779 176.300 0.005 0.000 1.223 237 D CA -0.769 53.232 54.000 0.002 0.000 0.743 237 D CB 0.857 41.662 40.800 0.008 0.000 1.276 237 D HN -0.101 nan 8.370 nan 0.000 0.421 246 T N 0.359 114.886 114.554 -0.044 0.000 2.698 246 T HA 0.512 4.862 4.350 -0.001 0.000 0.295 246 T C -0.398 174.273 174.700 -0.048 0.000 1.007 246 T CA 0.653 62.733 62.100 -0.033 0.000 0.980 246 T CB 0.419 69.280 68.868 -0.012 0.000 1.036 246 T HN 0.391 nan 8.240 nan 0.000 0.526 247 E N 0.331 120.520 120.200 -0.019 0.000 2.356 247 E HA 0.380 4.729 4.350 -0.001 0.000 0.275 247 E C -0.632 175.999 176.600 0.051 0.000 0.904 247 E CA -0.668 55.730 56.400 -0.004 0.000 0.757 247 E CB 1.824 31.520 29.700 -0.007 0.000 1.232 247 E HN 0.526 nan 8.360 nan 0.000 0.442 248 I N 1.643 122.254 120.570 0.067 0.000 2.775 248 I HA -0.098 4.071 4.170 -0.001 0.000 0.290 248 I C 0.795 177.029 176.117 0.195 0.000 1.203 248 I CA -0.017 61.356 61.300 0.122 0.000 1.433 248 I CB 0.150 38.192 38.000 0.070 0.000 1.354 248 I HN 0.498 nan 8.210 nan 0.000 0.579 249 C N 5.510 124.992 119.300 0.304 0.000 2.657 249 C HA 0.316 4.775 4.460 -0.001 0.000 0.404 249 C C 1.827 176.920 174.990 0.172 0.000 1.291 249 C CA -0.110 59.026 59.018 0.197 0.000 2.218 249 C CB 0.514 28.330 27.740 0.127 0.000 2.687 249 C HN 0.959 nan 8.230 nan 0.000 0.634 250 A N 2.400 125.262 122.820 0.070 0.000 2.125 250 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 250 A C 1.906 179.483 177.584 -0.011 0.000 1.156 250 A CA 1.580 53.642 52.037 0.042 0.000 0.671 250 A CB -0.533 18.476 19.000 0.015 0.000 0.794 250 A HN 0.979 nan 8.150 nan 0.000 0.459 251 E N -1.501 118.630 120.200 -0.114 0.000 2.333 251 E HA -0.152 4.197 4.350 -0.001 0.000 0.198 251 E C -0.432 175.971 176.600 -0.328 0.000 1.007 251 E CA 0.261 56.494 56.400 -0.278 0.000 0.845 251 E CB -0.036 29.392 29.700 -0.453 0.000 0.766 251 E HN 0.820 nan 8.360 nan 0.000 0.507 252 W N 2.117 123.412 121.300 -0.008 0.000 2.338 252 W HA 0.179 4.838 4.660 -0.002 0.000 0.307 252 W C 0.238 176.747 176.519 -0.017 0.000 1.167 252 W CA -0.951 56.387 57.345 -0.011 0.000 1.208 252 W CB 0.633 30.087 29.460 -0.010 0.000 1.228 252 W HN -0.151 nan 8.180 nan 0.000 0.499 253 E N 2.691 123.037 120.200 0.244 0.000 2.398 253 E HA -0.032 4.317 4.350 -0.001 0.000 0.263 253 E C 1.081 177.739 176.600 0.098 0.000 1.046 253 E CA -0.498 55.976 56.400 0.123 0.000 0.908 253 E CB 1.036 30.790 29.700 0.090 0.000 0.963 253 E HN 0.401 nan 8.360 nan 0.000 0.431 254 I N 2.955 123.548 120.570 0.038 0.000 2.226 254 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 254 I C 2.317 178.405 176.117 -0.048 0.000 1.100 254 I CA 1.690 62.982 61.300 -0.012 0.000 1.374 254 I CB -1.029 36.950 38.000 -0.036 0.000 1.057 254 I HN 0.634 nan 8.210 nan 0.000 0.413 255 K N 0.206 120.587 120.400 -0.032 0.000 2.152 255 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 255 K C 1.807 178.392 176.600 -0.025 0.000 1.048 255 K CA 1.833 58.094 56.287 -0.042 0.000 0.933 255 K CB -0.790 31.700 32.500 -0.016 0.000 0.721 255 K HN 0.193 nan 8.250 nan 0.000 0.447 256 T N 1.826 116.390 114.554 0.017 0.000 2.812 256 T HA 0.054 4.403 4.350 -0.001 0.000 0.264 256 T C 1.946 176.623 174.700 -0.037 0.000 1.042 256 T CA 1.073 63.189 62.100 0.028 0.000 1.140 256 T CB -0.123 68.831 68.868 0.143 0.000 0.870 256 T HN 0.185 nan 8.240 nan 0.000 0.445 257 I N 1.892 122.437 120.570 -0.041 0.000 2.394 257 I HA -0.138 4.032 4.170 -0.001 0.000 0.251 257 I C 2.862 178.939 176.117 -0.066 0.000 1.136 257 I CA 1.375 62.627 61.300 -0.080 0.000 1.425 257 I CB -0.553 37.415 38.000 -0.053 0.000 1.079 257 I HN 0.395 nan 8.210 nan 0.000 0.425 258 T N -3.229 111.262 114.554 -0.105 0.000 2.942 258 T HA -0.015 4.334 4.350 -0.001 0.000 0.265 258 T C 1.955 176.681 174.700 0.044 0.000 1.062 258 T CA 1.057 63.082 62.100 -0.125 0.000 1.139 258 T CB -0.160 68.365 68.868 -0.572 0.000 0.883 258 T HN 0.106 nan 8.240 nan 0.000 0.468 259 S N 1.440 117.135 115.700 -0.007 0.000 2.406 259 S HA 0.233 4.703 4.470 -0.001 0.000 0.228 259 S C 2.559 177.170 174.600 0.018 0.000 1.020 259 S CA 0.756 58.963 58.200 0.012 0.000 0.965 259 S CB -0.664 62.532 63.200 -0.008 0.000 0.798 259 S HN 0.745 nan 8.310 nan 0.000 0.488 260 A N 1.493 124.306 122.820 -0.011 0.000 1.902 260 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 260 A C 2.112 179.722 177.584 0.043 0.000 1.181 260 A CA 1.349 53.372 52.037 -0.023 0.000 0.623 260 A CB -0.769 18.166 19.000 -0.108 0.000 0.818 260 A HN 0.490 nan 8.150 nan 0.000 0.443 261 L N -0.537 120.730 121.223 0.073 0.000 2.046 261 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 261 L C 2.426 179.409 176.870 0.188 0.000 1.077 261 L CA 2.060 56.982 54.840 0.137 0.000 0.747 261 L CB -0.275 41.910 42.059 0.209 0.000 0.896 261 L HN 0.331 nan 8.230 nan 0.000 0.432 262 K N -0.765 119.726 120.400 0.151 0.000 2.057 262 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 262 K C 2.031 178.649 176.600 0.030 0.000 1.050 262 K CA 1.848 58.172 56.287 0.061 0.000 0.935 262 K CB -0.431 32.051 32.500 -0.030 0.000 0.715 262 K HN 0.577 nan 8.250 nan 0.000 0.439 263 T N -1.053 113.523 114.554 0.037 0.000 2.867 263 T HA -0.217 4.132 4.350 -0.001 0.000 0.268 263 T C 1.972 176.683 174.700 0.019 0.000 1.057 263 T CA 0.897 63.005 62.100 0.013 0.000 1.136 263 T CB -0.575 68.299 68.868 0.011 0.000 0.874 263 T HN 0.296 nan 8.240 nan 0.000 0.466 264 Y N 2.032 122.312 120.300 -0.033 0.000 2.224 264 Y HA 0.057 4.606 4.550 -0.001 0.000 0.289 264 Y C 1.996 177.871 175.900 -0.041 0.000 1.146 264 Y CA 1.009 59.085 58.100 -0.039 0.000 1.182 264 Y CB -0.492 37.939 38.460 -0.048 0.000 0.983 264 Y HN 0.186 nan 8.280 nan 0.000 0.524 265 L N -0.032 121.120 121.223 -0.119 0.000 2.141 265 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 265 L C 2.393 179.141 176.870 -0.204 0.000 1.094 265 L CA 1.187 55.911 54.840 -0.193 0.000 0.763 265 L CB -0.387 41.676 42.059 0.006 0.000 0.908 265 L HN 0.151 nan 8.230 nan 0.000 0.437 266 R N -0.651 119.765 120.500 -0.140 0.000 2.275 266 R HA 0.046 4.385 4.340 -0.001 0.000 0.199 266 R C 1.788 178.013 176.300 -0.125 0.000 0.989 266 R CA 0.551 56.584 56.100 -0.111 0.000 1.016 266 R CB 0.015 30.273 30.300 -0.070 0.000 0.918 266 R HN 0.383 nan 8.270 nan 0.000 0.473 267 M N 0.566 120.056 119.600 -0.185 0.000 2.495 267 M HA 0.117 4.596 4.480 -0.001 0.000 0.237 267 M C 0.051 176.228 176.300 -0.205 0.000 1.131 267 M CA 0.202 55.402 55.300 -0.166 0.000 1.032 267 M CB 0.414 32.924 32.600 -0.150 0.000 1.513 267 M HN -0.006 nan 8.290 nan 0.000 0.488 268 L N 2.069 123.128 121.223 -0.272 0.000 2.426 268 L HA 0.087 4.426 4.340 -0.001 0.000 0.271 268 L C -0.910 175.886 176.870 -0.123 0.000 1.169 268 L CA -1.363 53.337 54.840 -0.234 0.000 0.836 268 L CB 0.069 41.967 42.059 -0.267 0.000 1.112 268 L HN -0.014 nan 8.230 nan 0.000 0.465 269 P HA -0.146 nan 4.420 nan 0.000 0.217 269 P C 0.498 177.797 177.300 -0.001 0.000 1.151 269 P CA 1.126 64.216 63.100 -0.017 0.000 0.849 269 P CB 0.242 31.944 31.700 0.004 0.000 0.787 270 G N -0.925 107.837 108.800 -0.062 0.000 2.680 270 G HA2 0.537 4.497 3.960 -0.001 0.000 0.290 270 G HA3 0.537 4.497 3.960 -0.001 0.000 0.290 270 G C -3.200 171.540 174.900 -0.266 0.000 1.355 270 G CA -1.517 43.488 45.100 -0.159 0.000 0.903 270 G HN -0.164 nan 8.290 nan 0.000 0.474 271 P HA 0.091 nan 4.420 nan 0.000 0.271 271 P C 0.950 178.129 177.300 -0.201 0.000 1.216 271 P CA -0.494 62.415 63.100 -0.318 0.000 0.776 271 P CB 1.921 33.383 31.700 -0.397 0.000 0.881 272 L N 3.346 124.485 121.223 -0.141 0.000 2.081 272 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 272 L C 2.213 179.039 176.870 -0.075 0.000 1.080 272 L CA 2.046 56.829 54.840 -0.096 0.000 0.754 272 L CB -0.854 41.153 42.059 -0.087 0.000 0.893 272 L HN 0.287 nan 8.230 nan 0.000 0.433 273 M N -1.226 118.314 119.600 -0.100 0.000 2.557 273 M HA -0.013 4.466 4.480 -0.001 0.000 0.259 273 M C 0.380 176.733 176.300 0.088 0.000 1.086 273 M CA 0.456 55.701 55.300 -0.091 0.000 1.096 273 M CB -0.695 31.781 32.600 -0.206 0.000 1.424 273 M HN 0.346 nan 8.290 nan 0.000 0.488 274 M N -1.484 118.136 119.600 0.035 0.000 4.047 274 M HA -0.252 4.228 4.480 -0.001 0.000 0.157 274 M C 0.085 176.501 176.300 0.193 0.000 1.532 274 M CA 0.052 55.426 55.300 0.124 0.000 1.097 274 M CB -1.206 31.597 32.600 0.339 0.000 1.346 274 M HN 0.180 nan 8.290 nan 0.000 0.190 275 Y N 0.710 121.098 120.300 0.146 0.000 2.151 275 Y HA -0.335 4.215 4.550 -0.001 0.000 0.284 275 Y C 2.433 178.392 175.900 0.098 0.000 1.166 275 Y CA 2.299 60.463 58.100 0.106 0.000 1.163 275 Y CB -0.231 38.266 38.460 0.061 0.000 0.974 275 Y HN 0.773 nan 8.280 nan 0.000 0.511 276 Q N -0.397 119.552 119.800 0.248 0.000 2.291 276 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 276 Q C 0.983 176.911 176.000 -0.119 0.000 0.976 276 Q CA 1.618 57.434 55.803 0.022 0.000 0.875 276 Q CB -0.156 28.543 28.738 -0.064 0.000 0.927 276 Q HN 0.531 nan 8.270 nan 0.000 0.450 277 F N -0.490 119.549 119.950 0.147 0.000 2.724 277 F HA 0.189 4.715 4.527 -0.001 0.000 0.306 277 F C 2.029 177.963 175.800 0.223 0.000 1.100 277 F CA -0.345 57.729 58.000 0.122 0.000 1.255 277 F CB 0.240 39.335 39.000 0.159 0.000 1.072 277 F HN -0.017 nan 8.300 nan 0.000 0.589 278 Q N 0.824 120.888 119.800 0.440 0.000 2.047 278 Q HA -0.289 4.050 4.340 -0.001 0.000 0.211 278 Q C 2.145 178.314 176.000 0.281 0.000 1.005 278 Q CA 2.181 58.213 55.803 0.381 0.000 0.866 278 Q CB -0.433 28.473 28.738 0.279 0.000 0.938 278 Q HN 0.413 nan 8.270 nan 0.000 0.414 279 R N 0.086 120.687 120.500 0.170 0.000 2.117 279 R HA -0.140 4.199 4.340 -0.001 0.000 0.243 279 R C 2.571 178.913 176.300 0.069 0.000 1.143 279 R CA 1.618 57.774 56.100 0.093 0.000 0.968 279 R CB -0.250 30.074 30.300 0.041 0.000 0.863 279 R HN 0.144 nan 8.270 nan 0.000 0.444 280 S N 0.241 115.971 115.700 0.050 0.000 2.355 280 S HA -0.083 4.386 4.470 -0.001 0.000 0.222 280 S C 1.640 176.227 174.600 -0.023 0.000 1.031 280 S CA 1.166 59.346 58.200 -0.035 0.000 0.993 280 S CB -0.263 62.872 63.200 -0.107 0.000 0.859 280 S HN 0.219 nan 8.310 nan 0.000 0.453 281 F N 1.349 121.360 119.950 0.103 0.000 2.171 281 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 281 F C 2.110 177.951 175.800 0.069 0.000 1.090 281 F CA 0.600 58.651 58.000 0.086 0.000 1.293 281 F CB -0.267 38.789 39.000 0.094 0.000 1.013 281 F HN 0.181 nan 8.300 nan 0.000 0.486 282 I N 0.888 121.601 120.570 0.238 0.000 2.252 282 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 282 I C 2.738 178.863 176.117 0.013 0.000 1.102 282 I CA 1.763 63.141 61.300 0.131 0.000 1.385 282 I CB -1.697 36.353 38.000 0.083 0.000 1.064 282 I HN 0.100 nan 8.210 nan 0.000 0.414 283 K N 1.086 121.483 120.400 -0.005 0.000 2.097 283 K HA -0.033 4.286 4.320 -0.001 0.000 0.206 283 K C 2.285 178.870 176.600 -0.024 0.000 1.049 283 K CA 1.535 57.790 56.287 -0.054 0.000 0.933 283 K CB -1.165 31.309 32.500 -0.043 0.000 0.717 283 K HN 0.459 nan 8.250 nan 0.000 0.442 284 A N 0.850 123.685 122.820 0.025 0.000 1.930 284 A HA 0.343 4.662 4.320 -0.001 0.000 0.217 284 A C 2.734 180.368 177.584 0.083 0.000 1.175 284 A CA 1.702 53.766 52.037 0.045 0.000 0.627 284 A CB -0.670 18.364 19.000 0.055 0.000 0.815 284 A HN 0.921 nan 8.150 nan 0.000 0.443 285 A N -0.518 122.381 122.820 0.132 0.000 2.172 285 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 285 A C 1.952 179.675 177.584 0.233 0.000 1.154 285 A CA 1.533 53.689 52.037 0.199 0.000 0.701 285 A CB -0.320 18.850 19.000 0.283 0.000 0.789 285 A HN 0.542 nan 8.150 nan 0.000 0.465 286 K N -0.719 119.730 120.400 0.081 0.000 2.361 286 K HA 0.225 4.544 4.320 -0.001 0.000 0.196 286 K C -0.074 176.561 176.600 0.057 0.000 1.039 286 K CA -0.245 56.054 56.287 0.020 0.000 1.001 286 K CB -0.137 32.207 32.500 -0.259 0.000 0.795 286 K HN 0.416 nan 8.250 nan 0.000 0.495 287 L N 1.655 122.905 121.223 0.045 0.000 2.593 287 L HA -0.158 4.181 4.340 -0.001 0.000 0.287 287 L C 1.937 178.840 176.870 0.055 0.000 1.243 287 L CA 0.297 55.160 54.840 0.037 0.000 0.890 287 L CB 0.313 42.392 42.059 0.033 0.000 1.134 287 L HN 0.363 nan 8.230 nan 0.000 0.502 288 E N 3.470 123.694 120.200 0.041 0.000 2.274 288 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 288 E C 0.907 177.530 176.600 0.037 0.000 0.996 288 E CA 0.953 57.379 56.400 0.043 0.000 0.840 288 E CB -0.345 29.373 29.700 0.032 0.000 0.772 288 E HN 0.806 nan 8.360 nan 0.000 0.491 289 N N -0.350 118.368 118.700 0.031 0.000 2.419 289 N HA 0.282 5.021 4.740 -0.001 0.000 0.264 289 N C 1.404 176.932 175.510 0.030 0.000 1.031 289 N CA 0.608 53.673 53.050 0.026 0.000 0.951 289 N CB 1.052 39.550 38.487 0.019 0.000 1.101 289 N HN 0.281 nan 8.380 nan 0.000 0.488 290 Q N 2.455 122.271 119.800 0.028 0.000 2.234 290 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 290 Q C 1.256 177.271 176.000 0.025 0.000 0.980 290 Q CA 1.709 57.529 55.803 0.028 0.000 0.869 290 Q CB -0.564 28.187 28.738 0.021 0.000 0.912 290 Q HN 0.859 nan 8.270 nan 0.000 0.436 291 E N -0.594 119.618 120.200 0.020 0.000 2.276 291 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 291 E C 2.252 178.865 176.600 0.021 0.000 0.983 291 E CA 0.665 57.076 56.400 0.017 0.000 0.861 291 E CB 0.396 30.103 29.700 0.011 0.000 0.817 291 E HN 0.568 nan 8.360 nan 0.000 0.485 292 S N 0.874 116.587 115.700 0.022 0.000 2.423 292 S HA -0.052 4.417 4.470 -0.001 0.000 0.231 292 S C 1.784 176.402 174.600 0.030 0.000 1.014 292 S CA 0.633 58.845 58.200 0.020 0.000 0.965 292 S CB -0.008 63.202 63.200 0.016 0.000 0.785 292 S HN 0.183 nan 8.310 nan 0.000 0.495 293 R N 0.498 121.022 120.500 0.040 0.000 2.075 293 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 293 R C 2.139 178.476 176.300 0.061 0.000 1.126 293 R CA 1.216 57.349 56.100 0.057 0.000 0.963 293 R CB -0.450 29.890 30.300 0.068 0.000 0.858 293 R HN 0.259 nan 8.270 nan 0.000 0.435 294 V N 0.446 120.388 119.914 0.047 0.000 2.358 294 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 294 V C 2.124 178.259 176.094 0.070 0.000 1.047 294 V CA 1.912 64.238 62.300 0.043 0.000 1.035 294 V CB -0.283 31.548 31.823 0.013 0.000 0.658 294 V HN 0.314 nan 8.190 nan 0.000 0.452 295 S N -0.328 115.409 115.700 0.062 0.000 2.353 295 S HA -0.218 4.252 4.470 -0.001 0.000 0.222 295 S C 1.973 176.603 174.600 0.049 0.000 1.035 295 S CA 1.390 59.631 58.200 0.068 0.000 1.025 295 S CB -0.351 62.867 63.200 0.029 0.000 0.902 295 S HN 0.559 nan 8.310 nan 0.000 0.440 296 E N 1.068 121.286 120.200 0.030 0.000 2.077 296 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 296 E C 2.082 178.689 176.600 0.011 0.000 0.989 296 E CA 0.818 57.220 56.400 0.003 0.000 0.800 296 E CB -0.367 29.332 29.700 -0.001 0.000 0.746 296 E HN 0.520 nan 8.360 nan 0.000 0.452 297 I N 0.147 120.763 120.570 0.076 0.000 2.315 297 I HA -0.268 3.902 4.170 -0.001 0.000 0.248 297 I C 2.615 178.828 176.117 0.160 0.000 1.117 297 I CA 1.037 62.430 61.300 0.155 0.000 1.404 297 I CB -0.402 37.721 38.000 0.205 0.000 1.071 297 I HN 0.231 nan 8.210 nan 0.000 0.419 298 H N -0.001 119.064 119.070 -0.009 0.000 2.290 298 H HA -0.224 4.331 4.556 -0.001 0.000 0.298 298 H C 2.579 177.897 175.328 -0.016 0.000 1.087 298 H CA 1.684 57.704 56.048 -0.047 0.000 1.291 298 H CB 0.223 29.939 29.762 -0.077 0.000 1.369 298 H HN 0.223 nan 8.280 nan 0.000 0.492 299 S N 0.002 115.669 115.700 -0.055 0.000 2.382 299 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 299 S C 2.287 176.854 174.600 -0.056 0.000 1.027 299 S CA 1.161 59.282 58.200 -0.131 0.000 0.991 299 S CB -0.336 62.793 63.200 -0.119 0.000 0.823 299 S HN 0.442 nan 8.310 nan 0.000 0.469 300 L N 0.899 122.073 121.223 -0.080 0.000 2.141 300 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 300 L C 2.467 179.261 176.870 -0.126 0.000 1.094 300 L CA 0.821 55.534 54.840 -0.211 0.000 0.763 300 L CB -0.462 41.229 42.059 -0.614 0.000 0.908 300 L HN 0.241 nan 8.230 nan 0.000 0.437 301 V N -1.071 118.877 119.914 0.058 0.000 2.427 301 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 301 V C 2.041 178.081 176.094 -0.089 0.000 1.051 301 V CA 1.627 63.948 62.300 0.035 0.000 1.048 301 V CB -0.719 31.055 31.823 -0.081 0.000 0.666 301 V HN 0.441 nan 8.190 nan 0.000 0.456 302 H N -0.417 118.601 119.070 -0.086 0.000 2.555 302 H HA 0.114 4.669 4.556 -0.001 0.000 0.269 302 H C 2.182 177.468 175.328 -0.070 0.000 0.988 302 H CA 0.699 56.703 56.048 -0.072 0.000 1.178 302 H CB 0.010 29.714 29.762 -0.097 0.000 1.373 302 H HN 0.288 nan 8.280 nan 0.000 0.588 303 R N -0.333 120.140 120.500 -0.045 0.000 2.312 303 R HA 0.168 4.507 4.340 -0.001 0.000 0.205 303 R C -0.050 176.158 176.300 -0.152 0.000 0.904 303 R CA -0.076 56.002 56.100 -0.037 0.000 1.052 303 R CB 0.521 30.852 30.300 0.052 0.000 1.014 303 R HN 0.180 nan 8.270 nan 0.000 0.503 304 L N 2.109 123.152 121.223 -0.300 0.000 2.464 304 L HA 0.191 4.530 4.340 -0.001 0.000 0.264 304 L C -2.024 174.801 176.870 -0.076 0.000 1.199 304 L CA -1.960 52.698 54.840 -0.303 0.000 0.818 304 L CB 0.084 41.998 42.059 -0.241 0.000 1.102 304 L HN -0.245 nan 8.230 nan 0.000 0.473 305 P HA 0.003 nan 4.420 nan 0.000 0.269 305 P C 0.251 177.577 177.300 0.043 0.000 1.209 305 P CA -0.172 62.956 63.100 0.046 0.000 0.776 305 P CB 0.705 32.452 31.700 0.079 0.000 0.876 306 E N 3.387 123.615 120.200 0.047 0.000 2.113 306 E HA -0.305 4.045 4.350 -0.001 0.000 0.210 306 E C 1.322 177.990 176.600 0.112 0.000 1.040 306 E CA 2.140 58.575 56.400 0.057 0.000 0.847 306 E CB -0.424 29.301 29.700 0.042 0.000 0.755 306 E HN 0.345 nan 8.360 nan 0.000 0.459 307 K N -0.392 120.094 120.400 0.143 0.000 2.063 307 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 307 K C 2.031 178.787 176.600 0.260 0.000 1.048 307 K CA 1.608 58.067 56.287 0.286 0.000 0.928 307 K CB -0.298 32.364 32.500 0.271 0.000 0.713 307 K HN 0.175 nan 8.250 nan 0.000 0.442 308 N N 0.567 119.346 118.700 0.131 0.000 2.106 308 N HA -0.134 4.606 4.740 -0.001 0.000 0.188 308 N C 1.715 177.272 175.510 0.078 0.000 1.029 308 N CA 0.968 54.058 53.050 0.066 0.000 0.848 308 N CB -0.148 38.358 38.487 0.031 0.000 1.007 308 N HN 0.149 nan 8.380 nan 0.000 0.423 309 R N 1.021 121.578 120.500 0.095 0.000 2.083 309 R HA -0.115 4.225 4.340 -0.001 0.000 0.237 309 R C 1.998 178.415 176.300 0.195 0.000 1.137 309 R CA 1.490 57.675 56.100 0.143 0.000 0.951 309 R CB -0.114 30.221 30.300 0.057 0.000 0.851 309 R HN 0.337 nan 8.270 nan 0.000 0.434 310 Q N -0.071 119.854 119.800 0.208 0.000 2.050 310 Q HA -0.225 4.114 4.340 -0.001 0.000 0.202 310 Q C 2.205 178.322 176.000 0.195 0.000 0.980 310 Q CA 2.154 58.119 55.803 0.269 0.000 0.840 310 Q CB -0.080 28.886 28.738 0.379 0.000 0.898 310 Q HN 0.410 nan 8.270 nan 0.000 0.424 311 M N 0.061 119.706 119.600 0.075 0.000 2.132 311 M HA -0.173 4.306 4.480 -0.001 0.000 0.263 311 M C 1.943 178.149 176.300 -0.158 0.000 1.065 311 M CA 1.024 56.189 55.300 -0.225 0.000 1.122 311 M CB 0.023 32.347 32.600 -0.459 0.000 1.365 311 M HN 0.238 nan 8.290 nan 0.000 0.411 312 L N -0.323 120.850 121.223 -0.083 0.000 2.131 312 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 312 L C 2.347 179.022 176.870 -0.325 0.000 1.092 312 L CA 2.023 56.806 54.840 -0.095 0.000 0.759 312 L CB -0.884 41.224 42.059 0.081 0.000 0.903 312 L HN 0.451 nan 8.230 nan 0.000 0.435 313 H N -1.307 117.410 119.070 -0.587 0.000 2.326 313 H HA -0.130 4.426 4.556 -0.001 0.000 0.301 313 H C 2.237 177.215 175.328 -0.582 0.000 1.081 313 H CA 1.620 57.027 56.048 -1.068 0.000 1.334 313 H CB 0.145 29.551 29.762 -0.592 0.000 1.385 313 H HN 0.339 nan 8.280 nan 0.000 0.504 314 L N 0.449 121.488 121.223 -0.306 0.000 2.046 314 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 314 L C 2.706 179.427 176.870 -0.248 0.000 1.077 314 L CA 0.834 55.504 54.840 -0.283 0.000 0.747 314 L CB -0.353 41.594 42.059 -0.187 0.000 0.896 314 L HN 0.351 nan 8.230 nan 0.000 0.432 315 L N -1.170 119.899 121.223 -0.256 0.000 2.017 315 L HA -0.226 4.114 4.340 -0.001 0.000 0.208 315 L C 2.715 179.405 176.870 -0.299 0.000 1.073 315 L CA 1.090 55.771 54.840 -0.264 0.000 0.745 315 L CB -0.251 41.636 42.059 -0.286 0.000 0.894 315 L HN 0.311 nan 8.230 nan 0.000 0.432 316 M N -0.871 118.536 119.600 -0.321 0.000 2.175 316 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 316 M C 1.975 178.032 176.300 -0.405 0.000 1.063 316 M CA 1.496 56.621 55.300 -0.292 0.000 1.119 316 M CB -1.619 30.902 32.600 -0.133 0.000 1.377 316 M HN 0.282 nan 8.290 nan 0.000 0.415 317 N N 0.016 118.461 118.700 -0.424 0.000 2.084 317 N HA -0.231 4.508 4.740 -0.001 0.000 0.190 317 N C 1.761 177.054 175.510 -0.361 0.000 1.030 317 N CA 1.822 54.549 53.050 -0.538 0.000 0.849 317 N CB -0.191 38.119 38.487 -0.295 0.000 1.012 317 N HN 0.427 nan 8.380 nan 0.000 0.423 318 H N -0.100 118.785 119.070 -0.309 0.000 2.357 318 H HA 0.064 4.619 4.556 -0.001 0.000 0.301 318 H C 1.841 177.046 175.328 -0.205 0.000 1.082 318 H CA 1.646 57.565 56.048 -0.215 0.000 1.342 318 H CB -0.289 29.364 29.762 -0.181 0.000 1.389 318 H HN 0.232 nan 8.280 nan 0.000 0.511 319 L N -0.224 120.746 121.223 -0.421 0.000 2.141 319 L HA -0.073 4.266 4.340 -0.001 0.000 0.209 319 L C 2.783 179.469 176.870 -0.308 0.000 1.094 319 L CA 0.826 55.405 54.840 -0.436 0.000 0.763 319 L CB -0.674 41.120 42.059 -0.443 0.000 0.908 319 L HN 0.454 nan 8.230 nan 0.000 0.437 320 A N 0.235 122.879 122.820 -0.294 0.000 1.972 320 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 320 A C 2.334 179.841 177.584 -0.129 0.000 1.169 320 A CA 1.507 53.436 52.037 -0.181 0.000 0.635 320 A CB -0.248 18.615 19.000 -0.229 0.000 0.810 320 A HN 0.322 nan 8.150 nan 0.000 0.446 321 K N -0.578 119.712 120.400 -0.183 0.000 2.103 321 K HA -0.001 4.319 4.320 -0.001 0.000 0.204 321 K C 1.871 178.397 176.600 -0.124 0.000 1.052 321 K CA 1.157 57.368 56.287 -0.125 0.000 0.945 321 K CB -0.273 32.148 32.500 -0.131 0.000 0.722 321 K HN 0.287 nan 8.250 nan 0.000 0.443 322 V N 1.546 121.330 119.914 -0.216 0.000 2.295 322 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 322 V C 2.336 178.411 176.094 -0.030 0.000 1.049 322 V CA 2.152 64.373 62.300 -0.131 0.000 1.024 322 V CB -0.609 31.125 31.823 -0.149 0.000 0.648 322 V HN 0.356 nan 8.190 nan 0.000 0.447 323 A N -0.224 122.570 122.820 -0.044 0.000 1.969 323 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 323 A C 1.983 179.622 177.584 0.092 0.000 1.169 323 A CA 1.932 53.973 52.037 0.007 0.000 0.635 323 A CB -0.644 18.327 19.000 -0.049 0.000 0.810 323 A HN 0.607 nan 8.150 nan 0.000 0.445 324 D N -0.634 119.805 120.400 0.066 0.000 2.310 324 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 324 D C 1.122 177.504 176.300 0.136 0.000 0.965 324 D CA 1.011 55.081 54.000 0.117 0.000 0.879 324 D CB -0.149 40.684 40.800 0.054 0.000 0.921 324 D HN 0.404 nan 8.370 nan 0.000 0.510 325 N N -0.560 118.194 118.700 0.090 0.000 2.321 325 N HA -0.035 4.704 4.740 -0.001 0.000 0.242 325 N C 1.159 176.683 175.510 0.024 0.000 1.141 325 N CA -0.101 52.964 53.050 0.026 0.000 0.864 325 N CB -0.210 38.280 38.487 0.004 0.000 1.100 325 N HN 0.299 nan 8.380 nan 0.000 0.510 326 H N -0.447 118.620 119.070 -0.004 0.000 2.387 326 H HA -0.022 4.533 4.556 -0.001 0.000 0.299 326 H C 0.960 176.290 175.328 0.003 0.000 1.090 326 H CA 0.944 56.994 56.048 0.002 0.000 1.332 326 H CB 0.079 29.844 29.762 0.004 0.000 1.386 326 H HN 0.047 nan 8.280 nan 0.000 0.516 327 K N 0.365 120.421 120.400 -0.574 0.000 2.113 327 K HA -0.141 4.179 4.320 -0.001 0.000 0.208 327 K C 2.207 178.727 176.600 -0.133 0.000 1.047 327 K CA 1.083 57.168 56.287 -0.338 0.000 0.928 327 K CB -0.023 32.289 32.500 -0.312 0.000 0.716 327 K HN 0.413 nan 8.250 nan 0.000 0.446 328 Q N 0.632 120.372 119.800 -0.099 0.000 2.178 328 Q HA -0.039 4.301 4.340 -0.001 0.000 0.195 328 Q C 1.433 177.423 176.000 -0.016 0.000 0.960 328 Q CA 1.373 57.148 55.803 -0.047 0.000 0.843 328 Q CB -0.147 28.567 28.738 -0.040 0.000 0.927 328 Q HN 0.470 nan 8.270 nan 0.000 0.487 329 N N 0.015 118.717 118.700 0.003 0.000 2.398 329 N HA -0.008 4.732 4.740 -0.001 0.000 0.188 329 N C 0.729 176.266 175.510 0.046 0.000 1.122 329 N CA 0.362 53.426 53.050 0.024 0.000 0.866 329 N CB -0.252 38.254 38.487 0.032 0.000 0.970 329 N HN 0.269 nan 8.380 nan 0.000 0.462 330 L N -2.491 118.767 121.223 0.058 0.000 4.884 330 L HA -0.195 4.145 4.340 -0.001 0.000 0.430 330 L C -0.564 176.367 176.870 0.102 0.000 1.087 330 L CA 0.534 55.421 54.840 0.079 0.000 1.033 330 L CB -1.701 40.388 42.059 0.050 0.000 2.030 330 L HN 0.248 nan 8.230 nan 0.000 0.762 331 M N 1.692 121.361 119.600 0.115 0.000 2.589 331 M HA 0.287 4.766 4.480 -0.001 0.000 0.340 331 M C 1.042 177.395 176.300 0.088 0.000 1.308 331 M CA 0.239 55.602 55.300 0.105 0.000 1.332 331 M CB 0.167 32.840 32.600 0.122 0.000 1.219 331 M HN 0.241 nan 8.290 nan 0.000 0.467 332 T N -1.423 113.156 114.554 0.041 0.000 2.754 332 T HA 0.386 4.735 4.350 -0.001 0.000 0.286 332 T C 1.536 176.201 174.700 -0.059 0.000 0.997 332 T CA -0.827 61.223 62.100 -0.084 0.000 0.982 332 T CB 1.190 69.979 68.868 -0.132 0.000 1.027 332 T HN 0.288 nan 8.240 nan 0.000 0.529 333 V N 1.540 121.394 119.914 -0.101 0.000 2.255 333 V HA -0.170 3.949 4.120 -0.001 0.000 0.247 333 V C 3.166 179.242 176.094 -0.030 0.000 1.051 333 V CA 2.459 64.723 62.300 -0.060 0.000 1.018 333 V CB -1.751 30.033 31.823 -0.065 0.000 0.641 333 V HN 1.080 nan 8.190 nan 0.000 0.445 334 A N 0.360 123.158 122.820 -0.037 0.000 1.908 334 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 334 A C 2.036 179.622 177.584 0.003 0.000 1.181 334 A CA 2.276 54.301 52.037 -0.019 0.000 0.627 334 A CB -0.758 18.226 19.000 -0.028 0.000 0.818 334 A HN 0.604 nan 8.150 nan 0.000 0.445 335 N N -0.050 118.657 118.700 0.011 0.000 2.223 335 N HA -0.064 4.676 4.740 -0.001 0.000 0.185 335 N C 1.561 177.113 175.510 0.071 0.000 1.016 335 N CA 1.198 54.270 53.050 0.037 0.000 0.863 335 N CB -0.449 38.066 38.487 0.045 0.000 0.983 335 N HN 0.538 nan 8.380 nan 0.000 0.429 336 L N -0.209 121.063 121.223 0.081 0.000 2.156 336 L HA 0.036 4.375 4.340 -0.001 0.000 0.208 336 L C 2.367 179.345 176.870 0.181 0.000 1.095 336 L CA 0.917 55.852 54.840 0.159 0.000 0.770 336 L CB -0.680 41.426 42.059 0.078 0.000 0.914 336 L HN 0.169 nan 8.230 nan 0.000 0.439 337 G N -0.313 108.538 108.800 0.085 0.000 2.422 337 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 337 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 337 G C 1.595 176.536 174.900 0.069 0.000 1.146 337 G CA 0.841 45.984 45.100 0.072 0.000 0.769 337 G HN 0.177 nan 8.290 nan 0.000 0.547 338 V N 0.367 120.309 119.914 0.046 0.000 2.427 338 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 338 V C 2.993 179.088 176.094 0.002 0.000 1.051 338 V CA 1.460 63.772 62.300 0.019 0.000 1.048 338 V CB -0.050 31.779 31.823 0.010 0.000 0.666 338 V HN 0.266 nan 8.190 nan 0.000 0.456 339 V N -1.318 118.599 119.914 0.005 0.000 2.488 339 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 339 V C 1.957 177.881 176.094 -0.283 0.000 1.046 339 V CA 1.865 64.085 62.300 -0.134 0.000 1.053 339 V CB -0.553 31.170 31.823 -0.168 0.000 0.679 339 V HN 0.493 nan 8.190 nan 0.000 0.458 340 F N 0.632 120.553 119.950 -0.047 0.000 2.714 340 F HA 0.292 4.819 4.527 -0.001 0.000 0.294 340 F C 2.264 178.030 175.800 -0.058 0.000 1.120 340 F CA 0.656 58.615 58.000 -0.068 0.000 1.398 340 F CB -0.663 38.272 39.000 -0.108 0.000 1.120 340 F HN 0.147 nan 8.300 nan 0.000 0.589 341 G N 2.008 110.868 108.800 0.101 0.000 2.459 341 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 341 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 341 G C -0.519 174.398 174.900 0.028 0.000 1.183 341 G CA 0.897 46.029 45.100 0.054 0.000 0.776 341 G HN 0.210 nan 8.290 nan 0.000 0.552 342 P HA 0.064 nan 4.420 nan 0.000 0.236 342 P C 1.157 178.444 177.300 -0.021 0.000 1.177 342 P CA 1.075 64.174 63.100 -0.002 0.000 0.773 342 P CB 0.220 31.914 31.700 -0.010 0.000 0.878 343 T N -0.317 114.215 114.554 -0.036 0.000 3.051 343 T HA 0.178 4.528 4.350 -0.001 0.000 0.255 343 T C 1.632 176.319 174.700 -0.021 0.000 1.085 343 T CA 0.571 62.640 62.100 -0.051 0.000 1.109 343 T CB -0.139 68.657 68.868 -0.119 0.000 0.921 343 T HN 0.091 nan 8.240 nan 0.000 0.488 344 L N -0.166 121.058 121.223 0.002 0.000 2.609 344 L HA 0.420 4.760 4.340 -0.001 0.000 0.230 344 L C -0.195 176.633 176.870 -0.071 0.000 1.087 344 L CA 0.322 55.144 54.840 -0.029 0.000 0.874 344 L CB 0.379 42.431 42.059 -0.011 0.000 1.114 344 L HN 0.122 nan 8.230 nan 0.000 0.488 345 L N 0.834 122.031 121.223 -0.043 0.000 2.427 345 L HA 0.367 4.706 4.340 -0.001 0.000 0.264 345 L C -0.299 176.575 176.870 0.007 0.000 0.989 345 L CA -0.230 54.595 54.840 -0.025 0.000 0.865 345 L CB 1.616 43.683 42.059 0.014 0.000 1.209 345 L HN 0.004 nan 8.230 nan 0.000 0.430 346 R N 3.380 123.873 120.500 -0.012 0.000 2.248 346 R HA 0.315 4.655 4.340 -0.001 0.000 0.337 346 R C -2.173 174.248 176.300 0.202 0.000 1.085 346 R CA -1.696 54.451 56.100 0.078 0.000 0.934 346 R CB 0.206 30.555 30.300 0.083 0.000 1.034 346 R HN 0.236 nan 8.270 nan 0.000 0.465 352 V N 0.523 120.442 119.914 0.010 0.000 5.989 352 V HA 0.893 5.013 4.120 -0.001 0.000 0.079 352 V C 1.219 177.320 176.094 0.013 0.000 0.875 352 V CA 0.182 62.486 62.300 0.008 0.000 1.165 352 V CB 0.146 31.971 31.823 0.004 0.000 2.011 352 V HN 0.708 nan 8.190 nan 0.000 0.555 353 A N -0.194 122.634 122.820 0.014 0.000 2.469 353 A HA 0.811 5.131 4.320 -0.001 0.000 0.245 353 A C 1.714 179.314 177.584 0.028 0.000 1.221 353 A CA 0.829 52.878 52.037 0.019 0.000 0.946 353 A CB -0.042 18.966 19.000 0.015 0.000 1.049 353 A HN 1.374 nan 8.150 nan 0.000 0.529 354 A N -0.050 122.786 122.820 0.027 0.000 2.248 354 A HA 0.016 4.335 4.320 -0.001 0.000 0.210 354 A C 1.678 179.295 177.584 0.056 0.000 1.174 354 A CA 1.184 53.244 52.037 0.038 0.000 0.750 354 A CB -0.625 18.395 19.000 0.034 0.000 0.780 354 A HN 0.595 nan 8.150 nan 0.000 0.478 355 I N -0.833 119.767 120.570 0.050 0.000 2.614 355 I HA -0.145 4.024 4.170 -0.001 0.000 0.258 355 I C 1.975 178.138 176.117 0.077 0.000 1.189 355 I CA 1.330 62.663 61.300 0.056 0.000 1.462 355 I CB -0.241 37.783 38.000 0.041 0.000 1.092 355 I HN 0.392 nan 8.210 nan 0.000 0.442 356 M N -0.603 119.049 119.600 0.087 0.000 2.618 356 M HA -0.013 4.466 4.480 -0.001 0.000 0.240 356 M C 0.585 177.021 176.300 0.226 0.000 1.123 356 M CA 0.595 55.971 55.300 0.127 0.000 1.060 356 M CB -0.141 32.523 32.600 0.106 0.000 1.535 356 M HN 0.076 nan 8.290 nan 0.000 0.507 357 D N 0.073 120.592 120.400 0.199 0.000 2.369 357 D HA 0.116 4.756 4.640 -0.001 0.000 0.211 357 D C 1.836 178.317 176.300 0.301 0.000 1.077 357 D CA 0.233 54.410 54.000 0.297 0.000 0.842 357 D CB 0.456 41.319 40.800 0.105 0.000 0.947 357 D HN 0.212 nan 8.370 nan 0.000 0.509 358 I N 1.939 122.620 120.570 0.186 0.000 2.286 358 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 358 I C 2.351 178.533 176.117 0.108 0.000 1.115 358 I CA 1.233 62.608 61.300 0.126 0.000 1.392 358 I CB -0.685 37.362 38.000 0.077 0.000 1.065 358 I HN 0.179 nan 8.210 nan 0.000 0.418 359 K N 0.763 121.207 120.400 0.073 0.000 2.103 359 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 359 K C 2.060 178.588 176.600 -0.120 0.000 1.048 359 K CA 1.651 57.893 56.287 -0.075 0.000 0.930 359 K CB -0.823 31.549 32.500 -0.213 0.000 0.716 359 K HN 0.131 nan 8.250 nan 0.000 0.444 360 F N 2.483 122.455 119.950 0.035 0.000 2.451 360 F HA -0.011 4.515 4.527 -0.001 0.000 0.299 360 F C 2.387 178.216 175.800 0.047 0.000 1.101 360 F CA 0.900 58.926 58.000 0.043 0.000 1.436 360 F CB -0.316 38.714 39.000 0.050 0.000 1.074 360 F HN 0.067 nan 8.300 nan 0.000 0.553 361 Q N 0.100 120.019 119.800 0.200 0.000 2.170 361 Q HA -0.171 4.168 4.340 -0.001 0.000 0.203 361 Q C 1.615 177.661 176.000 0.077 0.000 0.976 361 Q CA 1.285 57.165 55.803 0.128 0.000 0.858 361 Q CB -0.334 28.462 28.738 0.098 0.000 0.907 361 Q HN 0.416 nan 8.270 nan 0.000 0.433 362 N N 0.626 119.356 118.700 0.050 0.000 2.216 362 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 362 N C 1.665 177.186 175.510 0.019 0.000 1.017 362 N CA 0.795 53.858 53.050 0.023 0.000 0.861 362 N CB -0.076 38.408 38.487 -0.005 0.000 0.986 362 N HN 0.181 nan 8.380 nan 0.000 0.428 363 I N 0.603 121.184 120.570 0.018 0.000 2.361 363 I HA -0.132 4.037 4.170 -0.001 0.000 0.251 363 I C 2.079 178.234 176.117 0.063 0.000 1.133 363 I CA 0.638 61.954 61.300 0.028 0.000 1.413 363 I CB -1.070 36.955 38.000 0.042 0.000 1.073 363 I HN -0.089 nan 8.210 nan 0.000 0.424 364 V N 1.174 121.139 119.914 0.086 0.000 2.295 364 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 364 V C 2.550 178.657 176.094 0.022 0.000 1.049 364 V CA 1.393 63.736 62.300 0.073 0.000 1.024 364 V CB -0.358 31.502 31.823 0.062 0.000 0.648 364 V HN 0.209 nan 8.190 nan 0.000 0.447 365 I N 0.010 120.585 120.570 0.009 0.000 2.226 365 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 365 I C 2.488 178.606 176.117 0.001 0.000 1.100 365 I CA 1.492 62.789 61.300 -0.005 0.000 1.374 365 I CB -1.405 36.604 38.000 0.015 0.000 1.057 365 I HN 0.470 nan 8.210 nan 0.000 0.413 366 E N 0.841 121.047 120.200 0.011 0.000 2.058 366 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 366 E C 2.375 178.986 176.600 0.019 0.000 0.997 366 E CA 1.255 57.659 56.400 0.006 0.000 0.801 366 E CB -0.142 29.560 29.700 0.002 0.000 0.746 366 E HN 0.448 nan 8.360 nan 0.000 0.450 367 I N 0.998 121.588 120.570 0.032 0.000 2.226 367 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 367 I C 2.325 178.471 176.117 0.049 0.000 1.100 367 I CA 0.962 62.286 61.300 0.040 0.000 1.374 367 I CB -0.171 37.862 38.000 0.055 0.000 1.057 367 I HN 0.122 nan 8.210 nan 0.000 0.413 368 L N 0.148 121.405 121.223 0.057 0.000 2.141 368 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 368 L C 2.440 179.406 176.870 0.161 0.000 1.094 368 L CA 1.288 56.195 54.840 0.112 0.000 0.763 368 L CB -0.326 41.800 42.059 0.111 0.000 0.908 368 L HN 0.245 nan 8.230 nan 0.000 0.437 369 I N -0.451 120.166 120.570 0.078 0.000 2.233 369 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 369 I C 2.244 178.448 176.117 0.146 0.000 1.093 369 I CA 1.222 62.558 61.300 0.061 0.000 1.380 369 I CB -0.167 37.817 38.000 -0.027 0.000 1.067 369 I HN 0.223 nan 8.210 nan 0.000 0.413 370 E N 0.691 120.943 120.200 0.087 0.000 2.347 370 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 370 E C 0.466 177.097 176.600 0.052 0.000 1.008 370 E CA 0.571 57.013 56.400 0.070 0.000 0.852 370 E CB 0.095 29.810 29.700 0.025 0.000 0.783 370 E HN 0.491 nan 8.360 nan 0.000 0.505 371 N N -0.011 118.721 118.700 0.053 0.000 2.433 371 N HA 0.019 4.758 4.740 -0.001 0.000 0.270 371 N C 0.562 176.057 175.510 -0.025 0.000 1.354 371 N CA 0.081 53.112 53.050 -0.031 0.000 0.889 371 N CB 0.486 38.940 38.487 -0.055 0.000 1.285 371 N HN 0.351 nan 8.380 nan 0.000 0.503 372 H N 0.491 119.619 119.070 0.097 0.000 2.387 372 H HA 0.048 4.603 4.556 -0.001 0.000 0.299 372 H C 1.463 176.933 175.328 0.237 0.000 1.090 372 H CA 1.337 57.547 56.048 0.270 0.000 1.332 372 H CB 0.113 30.022 29.762 0.246 0.000 1.386 372 H HN 0.126 nan 8.280 nan 0.000 0.516 373 E N 1.184 121.041 120.200 -0.572 0.000 2.023 373 E HA -0.222 4.127 4.350 -0.001 0.000 0.196 373 E C 2.161 178.689 176.600 -0.120 0.000 1.003 373 E CA 1.381 57.615 56.400 -0.276 0.000 0.809 373 E CB -0.185 29.323 29.700 -0.320 0.000 0.755 373 E HN 0.636 nan 8.360 nan 0.000 0.449 374 K N 1.098 121.390 120.400 -0.180 0.000 2.026 374 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 374 K C 2.277 178.641 176.600 -0.392 0.000 1.048 374 K CA 1.099 57.255 56.287 -0.218 0.000 0.929 374 K CB -0.161 32.207 32.500 -0.220 0.000 0.713 374 K HN 0.028 nan 8.250 nan 0.000 0.439 375 I N 0.167 120.458 120.570 -0.464 0.000 2.179 375 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 375 I C 1.777 177.638 176.117 -0.427 0.000 1.088 375 I CA 1.450 62.330 61.300 -0.700 0.000 1.357 375 I CB -0.130 37.517 38.000 -0.589 0.000 1.051 375 I HN 0.138 nan 8.210 nan 0.000 0.409 376 F N -0.075 119.794 119.950 -0.135 0.000 2.619 376 F HA 0.051 4.578 4.527 -0.001 0.000 0.293 376 F C 1.892 177.605 175.800 -0.145 0.000 1.119 376 F CA 0.364 58.213 58.000 -0.253 0.000 1.445 376 F CB -0.213 38.269 39.000 -0.863 0.000 1.119 376 F HN 0.045 nan 8.300 nan 0.000 0.573 377 N N -0.395 118.366 118.700 0.102 0.000 2.280 377 N HA 0.038 4.778 4.740 -0.001 0.000 0.192 377 N C 0.471 176.047 175.510 0.110 0.000 1.109 377 N CA 0.641 53.765 53.050 0.125 0.000 0.855 377 N CB 0.246 38.805 38.487 0.120 0.000 0.974 377 N HN 0.242 nan 8.380 nan 0.000 0.482 378 T N -2.773 111.845 114.554 0.106 0.000 2.906 378 T HA 0.530 4.880 4.350 -0.001 0.000 0.295 378 T C -0.313 174.424 174.700 0.062 0.000 1.075 378 T CA -0.683 61.466 62.100 0.082 0.000 1.005 378 T CB 1.985 70.880 68.868 0.045 0.000 1.136 378 T HN -0.274 nan 8.240 nan 0.000 0.498 379 V N 4.176 124.044 119.914 -0.078 0.000 2.607 379 V HA 0.436 4.555 4.120 -0.001 0.000 0.289 379 V C -1.675 174.172 176.094 -0.411 0.000 1.053 379 V CA -1.648 60.431 62.300 -0.369 0.000 0.996 379 V CB 0.926 32.633 31.823 -0.193 0.000 0.995 379 V HN 0.879 nan 8.190 nan 0.000 0.476 380 P HA 0.208 nan 4.420 nan 0.000 0.267 380 P C -0.015 177.096 177.300 -0.314 0.000 1.200 380 P CA 0.182 62.817 63.100 -0.776 0.000 0.772 380 P CB 0.371 31.545 31.700 -0.878 0.000 0.855 381 E N 0.000 120.088 120.200 -0.187 0.000 2.725 381 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 381 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 381 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 381 E HN 0.000 nan 8.360 nan 0.000 0.440