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 2oib_1_A DATA FIRST_RESID 162 DATA SEQUENCE DTRFHSFSFY ELKNVTNNFD ERPISVGGNK MGEXXXGVVY KGYVNNTTVA DATA SEQUENCE VKKXXXXXXX TTEELKQQFD QEIKVMAKCQ HENLVELLGF SSDGDDLCLV DATA SEQUENCE YVYMPNGSLL DRLSCLDGTP PLSWHMRCKI AQGAANGINF LHENHHIHRD DATA SEQUENCE IKSANILLDE AFTAKISDFG LARASEXXXX XVMXXRIVGT TAYMAPEALR DATA SEQUENCE GEITPKSDIY SFGVVLLEII TGLPAVDEHR EPQLLLDIKE EIEDEEKTIE DATA SEQUENCE DYIDKKMNDA DSTSVEAMYS VASQCLHEKK NKRPDIKKVQ QLLQEMT 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 162 D HA 0.000 nan 4.640 nan 0.000 0.175 162 D C 0.000 176.211 176.300 -0.149 0.000 2.045 162 D CA 0.000 54.074 54.000 0.124 0.000 0.868 162 D CB 0.000 40.868 40.800 0.113 0.000 0.688 163 T N 1.885 116.136 114.554 -0.504 0.000 3.855 163 T HA 0.193 4.580 4.350 0.061 0.000 0.306 163 T C 0.432 174.747 174.700 -0.641 0.000 1.575 163 T CA -0.497 61.311 62.100 -0.487 0.000 1.214 163 T CB -0.103 68.543 68.868 -0.370 0.000 1.262 163 T HN 0.248 nan 8.240 nan 0.000 0.883 164 R N 0.565 120.832 120.500 -0.388 0.000 3.209 164 R HA -0.130 4.246 4.340 0.061 0.000 0.252 164 R C -0.792 175.366 176.300 -0.237 0.000 0.958 164 R CA 0.264 56.222 56.100 -0.236 0.000 0.651 164 R CB -2.832 27.373 30.300 -0.157 0.000 1.142 164 R HN 0.601 nan 8.270 nan 0.000 0.441 165 F N -0.274 119.728 119.950 0.087 0.000 2.375 165 F HA 0.232 4.797 4.527 0.063 0.000 0.333 165 F C 1.679 177.474 175.800 -0.009 0.000 1.104 165 F CA -0.920 57.139 58.000 0.099 0.000 1.149 165 F CB 0.626 39.770 39.000 0.240 0.000 1.190 165 F HN 0.097 nan 8.300 nan 0.000 0.533 166 H N 0.973 120.040 119.070 -0.003 0.000 2.767 166 H HA 0.148 4.740 4.556 0.060 0.000 0.316 166 H C -0.316 174.592 175.328 -0.700 0.000 1.059 166 H CA -0.131 55.700 56.048 -0.361 0.000 1.461 166 H CB 0.971 30.423 29.762 -0.517 0.000 1.475 166 H HN 0.459 nan 8.280 nan 0.000 0.531 167 S N 5.505 120.465 115.700 -1.232 0.000 2.416 167 S HA 0.266 4.773 4.470 0.061 0.000 0.287 167 S C -0.864 173.094 174.600 -1.070 0.000 1.139 167 S CA -0.578 56.899 58.200 -1.206 0.000 1.058 167 S CB -0.538 62.257 63.200 -0.676 0.000 0.967 167 S HN 0.472 nan 8.310 nan 0.000 0.495 168 F N 2.841 122.461 119.950 -0.551 0.000 2.397 168 F HA 0.402 4.968 4.527 0.066 0.000 0.331 168 F C 1.168 176.859 175.800 -0.181 0.000 1.090 168 F CA -0.497 57.337 58.000 -0.276 0.000 1.065 168 F CB 1.552 40.476 39.000 -0.127 0.000 1.184 168 F HN 0.370 nan 8.300 nan 0.000 0.499 169 S N 2.959 118.651 115.700 -0.014 0.000 2.584 169 S HA 0.112 4.619 4.470 0.061 0.000 0.273 169 S C 0.931 175.516 174.600 -0.025 0.000 1.311 169 S CA -0.656 57.521 58.200 -0.039 0.000 1.034 169 S CB 0.557 63.654 63.200 -0.172 0.000 0.939 169 S HN 0.671 nan 8.310 nan 0.000 0.513 170 F N 2.390 122.338 119.950 -0.004 0.000 2.126 170 F HA -0.268 4.291 4.527 0.054 0.000 0.299 170 F C 2.063 177.894 175.800 0.051 0.000 1.096 170 F CA 1.929 59.966 58.000 0.062 0.000 1.255 170 F CB -0.330 38.734 39.000 0.106 0.000 0.997 170 F HN 0.876 nan 8.300 nan 0.000 0.479 171 Y N 0.122 120.444 120.300 0.036 0.000 2.224 171 Y HA -0.144 4.441 4.550 0.058 0.000 0.289 171 Y C 1.986 177.805 175.900 -0.134 0.000 1.146 171 Y CA 1.301 59.352 58.100 -0.081 0.000 1.182 171 Y CB -1.505 36.972 38.460 0.028 0.000 0.983 171 Y HN 0.197 nan 8.280 nan 0.000 0.524 172 E N 1.030 120.833 120.200 -0.662 0.000 2.058 172 E HA -0.170 4.217 4.350 0.061 0.000 0.194 172 E C 2.170 178.584 176.600 -0.309 0.000 0.997 172 E CA 1.812 57.978 56.400 -0.390 0.000 0.801 172 E CB -0.324 29.187 29.700 -0.315 0.000 0.746 172 E HN 0.541 nan 8.360 nan 0.000 0.450 173 L N 0.803 121.797 121.223 -0.382 0.000 2.156 173 L HA -0.120 4.256 4.340 0.061 0.000 0.208 173 L C 2.634 179.042 176.870 -0.770 0.000 1.095 173 L CA 0.899 55.454 54.840 -0.476 0.000 0.770 173 L CB -0.341 41.535 42.059 -0.305 0.000 0.914 173 L HN 0.072 nan 8.230 nan 0.000 0.439 174 K N 0.552 120.488 120.400 -0.774 0.000 2.026 174 K HA -0.198 4.159 4.320 0.061 0.000 0.208 174 K C 1.925 178.201 176.600 -0.539 0.000 1.048 174 K CA 1.641 57.431 56.287 -0.827 0.000 0.929 174 K CB 0.039 32.215 32.500 -0.540 0.000 0.713 174 K HN 0.210 nan 8.250 nan 0.000 0.439 175 N N 0.762 119.271 118.700 -0.319 0.000 2.043 175 N HA -0.168 4.608 4.740 0.061 0.000 0.193 175 N C 1.742 177.121 175.510 -0.219 0.000 1.037 175 N CA 1.920 54.857 53.050 -0.189 0.000 0.851 175 N CB -0.532 37.913 38.487 -0.071 0.000 1.027 175 N HN 0.306 nan 8.380 nan 0.000 0.422 176 V N -1.250 118.508 119.914 -0.260 0.000 3.510 176 V HA 0.086 4.242 4.120 0.061 0.000 0.270 176 V C 1.290 177.245 176.094 -0.231 0.000 1.201 176 V CA 1.547 63.732 62.300 -0.192 0.000 1.166 176 V CB -1.094 30.630 31.823 -0.166 0.000 0.825 176 V HN 0.386 nan 8.190 nan 0.000 0.484 177 T N -2.873 111.441 114.554 -0.401 0.000 3.174 177 T HA 0.257 4.643 4.350 0.061 0.000 0.269 177 T C 0.714 175.250 174.700 -0.272 0.000 1.017 177 T CA 0.220 62.078 62.100 -0.404 0.000 0.899 177 T CB -0.841 67.545 68.868 -0.803 0.000 1.077 177 T HN 0.555 nan 8.240 nan 0.000 0.552 178 N N 3.236 121.822 118.700 -0.189 0.000 2.714 178 N HA -0.241 4.535 4.740 0.061 0.000 0.253 178 N C -0.505 174.929 175.510 -0.127 0.000 1.024 178 N CA 0.910 53.895 53.050 -0.109 0.000 0.726 178 N CB -2.123 36.345 38.487 -0.032 0.000 0.908 178 N HN 0.647 nan 8.380 nan 0.000 0.542 179 N N -0.246 118.321 118.700 -0.220 0.000 2.738 179 N HA -0.257 4.519 4.740 0.061 0.000 0.249 179 N C -0.657 174.807 175.510 -0.077 0.000 1.047 179 N CA 1.235 54.187 53.050 -0.163 0.000 0.707 179 N CB -1.797 36.668 38.487 -0.037 0.000 0.937 179 N HN 0.606 nan 8.380 nan 0.000 0.545 180 F N -1.267 118.525 119.950 -0.262 0.000 2.943 180 F HA -0.232 4.322 4.527 0.044 0.000 0.258 180 F C 0.757 176.497 175.800 -0.101 0.000 0.995 180 F CA 0.618 58.328 58.000 -0.484 0.000 0.896 180 F CB -0.882 37.742 39.000 -0.626 0.000 0.821 180 F HN 0.146 nan 8.300 nan 0.000 0.828 181 D N 2.024 122.508 120.400 0.139 0.000 2.356 181 D HA -0.002 4.675 4.640 0.061 0.000 0.272 181 D C 1.202 177.713 176.300 0.353 0.000 1.337 181 D CA 0.391 54.513 54.000 0.202 0.000 0.970 181 D CB 0.441 41.309 40.800 0.114 0.000 1.092 181 D HN 0.570 nan 8.370 nan 0.000 0.516 182 E N 2.619 123.026 120.200 0.344 0.000 2.482 182 E HA -0.041 4.345 4.350 0.061 0.000 0.196 182 E C 0.352 177.023 176.600 0.118 0.000 1.047 182 E CA 0.161 56.731 56.400 0.283 0.000 0.869 182 E CB 0.357 30.200 29.700 0.239 0.000 0.836 182 E HN 0.352 nan 8.360 nan 0.000 0.520 183 R N 1.876 122.441 120.500 0.109 0.000 2.590 183 R HA 0.090 4.466 4.340 0.061 0.000 0.274 183 R C -2.365 173.964 176.300 0.048 0.000 1.061 183 R CA -1.663 54.476 56.100 0.065 0.000 1.081 183 R CB -0.163 30.174 30.300 0.062 0.000 0.984 183 R HN -0.106 nan 8.270 nan 0.000 0.448 184 P HA -0.090 nan 4.420 nan 0.000 0.266 184 P C 0.596 177.914 177.300 0.030 0.000 1.193 184 P CA 0.402 63.513 63.100 0.017 0.000 0.770 184 P CB 0.449 32.157 31.700 0.014 0.000 0.836 185 I N 1.310 121.898 120.570 0.030 0.000 2.208 185 I HA -0.290 3.916 4.170 0.061 0.000 0.245 185 I C 2.131 178.271 176.117 0.039 0.000 1.097 185 I CA 2.217 63.541 61.300 0.040 0.000 1.363 185 I CB -0.697 37.329 38.000 0.043 0.000 1.051 185 I HN 0.404 nan 8.210 nan 0.000 0.413 186 S N -0.436 115.284 115.700 0.033 0.000 2.500 186 S HA -0.081 4.425 4.470 0.061 0.000 0.239 186 S C 1.529 176.147 174.600 0.029 0.000 0.989 186 S CA 0.699 58.918 58.200 0.031 0.000 0.951 186 S CB -0.182 63.035 63.200 0.028 0.000 0.759 186 S HN 0.326 nan 8.310 nan 0.000 0.523 187 V N 0.428 120.360 119.914 0.030 0.000 3.319 187 V HA 0.561 4.718 4.120 0.061 0.000 0.317 187 V C 1.257 177.370 176.094 0.032 0.000 1.411 187 V CA 0.582 62.899 62.300 0.029 0.000 1.112 187 V CB -0.247 31.592 31.823 0.028 0.000 1.031 187 V HN 0.744 nan 8.190 nan 0.000 0.448 188 G N -0.575 108.246 108.800 0.036 0.000 2.195 188 G HA2 -0.160 3.837 3.960 0.061 0.000 0.224 188 G HA3 -0.160 3.837 3.960 0.061 0.000 0.224 188 G C 0.642 175.570 174.900 0.047 0.000 0.990 188 G CA 0.137 45.260 45.100 0.038 0.000 0.639 188 G HN 1.053 nan 8.290 nan 0.000 0.514 189 G N -0.300 108.532 108.800 0.054 0.000 2.509 189 G HA2 0.493 4.489 3.960 0.061 0.000 0.269 189 G HA3 0.493 4.489 3.960 0.061 0.000 0.269 189 G C 0.518 175.467 174.900 0.081 0.000 1.416 189 G CA 0.440 45.583 45.100 0.072 0.000 1.052 189 G HN 0.244 nan 8.290 nan 0.000 0.542 190 N N -1.603 117.170 118.700 0.121 0.000 2.210 190 N HA 0.098 4.874 4.740 0.061 0.000 0.203 190 N C 0.446 176.026 175.510 0.117 0.000 1.175 190 N CA -0.217 52.913 53.050 0.133 0.000 0.894 190 N CB 0.757 39.349 38.487 0.175 0.000 1.041 190 N HN 0.353 nan 8.380 nan 0.000 0.506 191 K N 2.145 122.574 120.400 0.048 0.000 2.412 191 K HA 0.027 4.384 4.320 0.061 0.000 0.284 191 K C 0.858 177.415 176.600 -0.071 0.000 1.046 191 K CA 0.206 56.408 56.287 -0.142 0.000 0.999 191 K CB 0.341 32.732 32.500 -0.182 0.000 0.941 191 K HN 0.184 nan 8.250 nan 0.000 0.474 192 M N 1.707 121.260 119.600 -0.078 0.000 2.337 192 M HA 0.309 4.826 4.480 0.061 0.000 0.256 192 M C 0.521 176.789 176.300 -0.053 0.000 1.075 192 M CA -0.303 54.980 55.300 -0.028 0.000 1.024 192 M CB 0.936 33.553 32.600 0.028 0.000 1.429 192 M HN 0.591 nan 8.290 nan 0.000 0.497 193 G N 1.327 110.069 108.800 -0.097 0.000 2.322 193 G HA2 0.474 4.471 3.960 0.061 0.000 0.295 193 G HA3 0.474 4.471 3.960 0.061 0.000 0.295 193 G C -2.097 172.733 174.900 -0.116 0.000 1.369 193 G CA -0.565 44.482 45.100 -0.089 0.000 0.821 193 G HN 0.488 nan 8.290 nan 0.000 0.536 199 V N -0.206 119.742 119.914 0.056 0.000 2.547 199 V HA 0.670 4.826 4.120 0.061 0.000 0.299 199 V C -0.057 175.995 176.094 -0.070 0.000 1.040 199 V CA -0.708 61.552 62.300 -0.067 0.000 0.913 199 V CB 1.620 33.353 31.823 -0.150 0.000 0.992 199 V HN 0.634 nan 8.190 nan 0.000 0.449 200 V N 4.446 124.239 119.914 -0.202 0.000 2.417 200 V HA 0.515 4.672 4.120 0.061 0.000 0.291 200 V C -1.049 174.935 176.094 -0.184 0.000 1.024 200 V CA -0.628 61.641 62.300 -0.051 0.000 0.861 200 V CB 1.196 33.011 31.823 -0.013 0.000 0.985 200 V HN 0.742 nan 8.190 nan 0.000 0.436 201 Y N 2.258 122.632 120.300 0.122 0.000 2.485 201 Y HA 0.526 5.097 4.550 0.035 0.000 0.345 201 Y C 0.241 176.148 175.900 0.012 0.000 0.998 201 Y CA -1.086 57.066 58.100 0.086 0.000 1.059 201 Y CB 1.629 40.177 38.460 0.146 0.000 1.234 201 Y HN 0.479 nan 8.280 nan 0.000 0.461 202 K N 1.138 121.596 120.400 0.097 0.000 2.249 202 K HA 0.658 5.015 4.320 0.061 0.000 0.280 202 K C -0.276 176.200 176.600 -0.207 0.000 1.033 202 K CA -0.206 56.017 56.287 -0.107 0.000 0.946 202 K CB 0.492 32.882 32.500 -0.185 0.000 1.005 202 K HN 0.962 nan 8.250 nan 0.000 0.469 203 G N 2.475 111.057 108.800 -0.363 0.000 2.659 203 G HA2 0.422 4.418 3.960 0.061 0.000 0.296 203 G HA3 0.422 4.418 3.960 0.061 0.000 0.296 203 G C -2.016 172.584 174.900 -0.499 0.000 1.369 203 G CA -0.611 44.276 45.100 -0.355 0.000 0.937 203 G HN 0.496 nan 8.290 nan 0.000 0.485 204 Y N 0.697 120.899 120.300 -0.163 0.000 2.388 204 Y HA 0.509 5.094 4.550 0.058 0.000 0.328 204 Y C -0.020 175.813 175.900 -0.111 0.000 0.963 204 Y CA -0.736 57.283 58.100 -0.136 0.000 1.240 204 Y CB 2.185 40.574 38.460 -0.118 0.000 1.118 204 Y HN 0.278 nan 8.280 nan 0.000 0.484 205 V N 3.381 123.308 119.914 0.021 0.000 2.444 205 V HA 0.259 4.416 4.120 0.061 0.000 0.294 205 V C 0.012 176.130 176.094 0.039 0.000 1.022 205 V CA -1.263 61.047 62.300 0.017 0.000 0.850 205 V CB 1.430 33.249 31.823 -0.007 0.000 0.992 205 V HN 0.856 nan 8.190 nan 0.000 0.426 206 N N 4.246 122.967 118.700 0.035 0.000 2.696 206 N HA -0.241 4.535 4.740 0.061 0.000 0.256 206 N C 0.587 176.110 175.510 0.022 0.000 1.031 206 N CA 1.252 54.314 53.050 0.020 0.000 0.730 206 N CB -1.262 37.229 38.487 0.007 0.000 0.894 206 N HN 0.958 nan 8.380 nan 0.000 0.544 207 N N -2.641 116.077 118.700 0.030 0.000 2.900 207 N HA -0.191 4.585 4.740 0.061 0.000 0.240 207 N C -1.238 174.303 175.510 0.051 0.000 0.953 207 N CA 2.029 55.099 53.050 0.033 0.000 0.950 207 N CB -0.799 37.698 38.487 0.017 0.000 1.102 207 N HN 0.623 nan 8.380 nan 0.000 0.593 208 T N -0.247 114.339 114.554 0.052 0.000 2.855 208 T HA 0.493 4.879 4.350 0.061 0.000 0.281 208 T C -0.002 174.703 174.700 0.009 0.000 1.007 208 T CA -0.514 61.611 62.100 0.042 0.000 1.009 208 T CB 1.816 70.706 68.868 0.036 0.000 0.983 208 T HN -0.009 nan 8.240 nan 0.000 0.455 209 T N 2.772 117.290 114.554 -0.060 0.000 2.897 209 T HA 0.572 4.959 4.350 0.061 0.000 0.294 209 T C 0.372 174.954 174.700 -0.196 0.000 1.004 209 T CA -0.636 61.267 62.100 -0.327 0.000 1.106 209 T CB 0.676 69.148 68.868 -0.661 0.000 0.949 209 T HN 0.636 nan 8.240 nan 0.000 0.520 210 V N -0.709 119.058 119.914 -0.245 0.000 3.102 210 V HA 0.985 5.141 4.120 0.061 0.000 0.312 210 V C -0.508 175.589 176.094 0.005 0.000 1.135 210 V CA -1.716 60.560 62.300 -0.040 0.000 1.022 210 V CB 1.653 33.447 31.823 -0.050 0.000 1.056 210 V HN 1.008 nan 8.190 nan 0.000 0.436 211 A N 1.761 124.683 122.820 0.170 0.000 2.260 211 A HA 0.801 5.157 4.320 0.061 0.000 0.314 211 A C -0.509 177.224 177.584 0.249 0.000 1.257 211 A CA -0.567 51.602 52.037 0.220 0.000 0.871 211 A CB 0.898 20.052 19.000 0.256 0.000 1.166 211 A HN 1.346 nan 8.150 nan 0.000 0.522 212 V N 3.568 123.617 119.914 0.224 0.000 2.350 212 V HA 0.327 4.483 4.120 0.061 0.000 0.285 212 V C 0.185 176.520 176.094 0.402 0.000 1.014 212 V CA -0.623 61.832 62.300 0.258 0.000 0.831 212 V CB 1.235 33.159 31.823 0.167 0.000 1.000 212 V HN 0.897 nan 8.190 nan 0.000 0.433 213 K N 5.111 125.752 120.400 0.401 0.000 2.253 213 K HA 0.461 4.818 4.320 0.061 0.000 0.277 213 K C -0.181 176.611 176.600 0.320 0.000 1.053 213 K CA -0.499 56.011 56.287 0.371 0.000 0.892 213 K CB 1.036 33.770 32.500 0.390 0.000 1.102 213 K HN 0.710 nan 8.250 nan 0.000 0.469 223 T N 1.380 115.919 114.554 -0.025 0.000 2.770 223 T HA -0.052 4.334 4.350 0.061 0.000 0.263 223 T C 1.737 176.416 174.700 -0.035 0.000 1.039 223 T CA 1.264 63.341 62.100 -0.038 0.000 1.142 223 T CB -0.083 68.758 68.868 -0.044 0.000 0.868 223 T HN 0.573 nan 8.240 nan 0.000 0.435 224 E N 1.288 121.474 120.200 -0.023 0.000 2.152 224 E HA -0.033 4.354 4.350 0.061 0.000 0.192 224 E C 2.204 178.803 176.600 -0.003 0.000 0.983 224 E CA 0.832 57.223 56.400 -0.015 0.000 0.818 224 E CB -0.119 29.575 29.700 -0.011 0.000 0.758 224 E HN 0.579 nan 8.360 nan 0.000 0.467 225 E N -0.205 119.995 120.200 -0.000 0.000 2.230 225 E HA -0.063 4.324 4.350 0.061 0.000 0.192 225 E C 1.775 178.388 176.600 0.022 0.000 0.987 225 E CA 0.146 56.552 56.400 0.011 0.000 0.841 225 E CB 0.056 29.761 29.700 0.008 0.000 0.783 225 E HN 0.100 nan 8.360 nan 0.000 0.481 226 L N 1.445 122.676 121.223 0.014 0.000 2.093 226 L HA -0.147 4.230 4.340 0.061 0.000 0.208 226 L C 2.164 179.068 176.870 0.056 0.000 1.085 226 L CA 1.551 56.408 54.840 0.028 0.000 0.755 226 L CB -0.084 41.974 42.059 -0.001 0.000 0.904 226 L HN -0.128 nan 8.230 nan 0.000 0.435 227 K N 0.036 120.448 120.400 0.020 0.000 2.097 227 K HA -0.215 4.141 4.320 0.061 0.000 0.206 227 K C 2.071 178.746 176.600 0.126 0.000 1.049 227 K CA 2.062 58.369 56.287 0.035 0.000 0.933 227 K CB -0.312 32.172 32.500 -0.026 0.000 0.717 227 K HN 0.696 nan 8.250 nan 0.000 0.442 228 Q N -0.364 119.482 119.800 0.077 0.000 2.245 228 Q HA -0.152 4.224 4.340 0.061 0.000 0.201 228 Q C 2.109 178.152 176.000 0.071 0.000 0.955 228 Q CA 1.102 56.946 55.803 0.068 0.000 0.870 228 Q CB -0.262 28.499 28.738 0.038 0.000 0.945 228 Q HN 0.499 nan 8.270 nan 0.000 0.461 229 Q N 0.262 120.112 119.800 0.084 0.000 2.083 229 Q HA -0.141 4.235 4.340 0.061 0.000 0.198 229 Q C 1.804 177.862 176.000 0.096 0.000 0.969 229 Q CA 1.104 56.953 55.803 0.076 0.000 0.838 229 Q CB -0.136 28.645 28.738 0.072 0.000 0.900 229 Q HN 0.474 nan 8.270 nan 0.000 0.436 230 F N 1.683 121.623 119.950 -0.017 0.000 2.065 230 F HA -0.279 4.284 4.527 0.060 0.000 0.298 230 F C 1.591 177.349 175.800 -0.069 0.000 1.112 230 F CA 2.052 60.032 58.000 -0.033 0.000 1.212 230 F CB -0.153 38.824 39.000 -0.038 0.000 0.975 230 F HN 0.142 nan 8.300 nan 0.000 0.476 231 D N -0.127 120.296 120.400 0.038 0.000 2.178 231 D HA -0.214 4.462 4.640 0.061 0.000 0.202 231 D C 2.150 178.385 176.300 -0.108 0.000 0.974 231 D CA 1.264 55.211 54.000 -0.089 0.000 0.841 231 D CB -0.516 40.301 40.800 0.027 0.000 0.953 231 D HN 0.528 nan 8.370 nan 0.000 0.478 232 Q N 0.620 120.392 119.800 -0.047 0.000 2.084 232 Q HA -0.172 4.204 4.340 0.061 0.000 0.202 232 Q C 2.033 178.000 176.000 -0.054 0.000 0.978 232 Q CA 1.301 57.089 55.803 -0.025 0.000 0.844 232 Q CB 0.081 28.826 28.738 0.012 0.000 0.898 232 Q HN 0.256 nan 8.270 nan 0.000 0.426 233 E N 0.035 120.181 120.200 -0.090 0.000 2.106 233 E HA -0.159 4.228 4.350 0.061 0.000 0.192 233 E C 2.012 178.504 176.600 -0.180 0.000 0.984 233 E CA 0.970 57.314 56.400 -0.093 0.000 0.806 233 E CB -0.066 29.604 29.700 -0.050 0.000 0.750 233 E HN 0.472 nan 8.360 nan 0.000 0.458 234 I N 0.975 121.363 120.570 -0.304 0.000 2.208 234 I HA -0.293 3.913 4.170 0.061 0.000 0.245 234 I C 2.662 178.709 176.117 -0.117 0.000 1.097 234 I CA 1.138 62.234 61.300 -0.340 0.000 1.363 234 I CB -0.278 37.423 38.000 -0.498 0.000 1.051 234 I HN 0.077 nan 8.210 nan 0.000 0.413 235 K N 0.811 121.161 120.400 -0.084 0.000 2.032 235 K HA -0.181 4.176 4.320 0.061 0.000 0.209 235 K C 2.093 178.691 176.600 -0.004 0.000 1.048 235 K CA 1.605 57.887 56.287 -0.007 0.000 0.927 235 K CB -0.032 32.469 32.500 0.001 0.000 0.712 235 K HN 0.100 nan 8.250 nan 0.000 0.441 236 V N 1.242 121.118 119.914 -0.064 0.000 2.343 236 V HA -0.264 3.892 4.120 0.061 0.000 0.247 236 V C 2.315 178.274 176.094 -0.226 0.000 1.051 236 V CA 1.559 63.745 62.300 -0.190 0.000 1.036 236 V CB -0.314 31.374 31.823 -0.226 0.000 0.654 236 V HN 0.411 nan 8.190 nan 0.000 0.451 237 M N -0.463 119.034 119.600 -0.172 0.000 2.349 237 M HA 0.005 4.521 4.480 0.061 0.000 0.266 237 M C 2.353 178.743 176.300 0.151 0.000 1.076 237 M CA 1.651 56.873 55.300 -0.129 0.000 1.126 237 M CB -0.980 31.503 32.600 -0.195 0.000 1.392 237 M HN 0.412 nan 8.290 nan 0.000 0.440 238 A N 0.534 123.501 122.820 0.245 0.000 1.898 238 A HA -0.147 4.210 4.320 0.061 0.000 0.216 238 A C 2.336 179.988 177.584 0.112 0.000 1.181 238 A CA 1.535 53.737 52.037 0.274 0.000 0.620 238 A CB -0.436 18.696 19.000 0.221 0.000 0.819 238 A HN 0.411 nan 8.150 nan 0.000 0.442 239 K N -1.308 119.141 120.400 0.081 0.000 2.262 239 K HA 0.021 4.378 4.320 0.061 0.000 0.200 239 K C -0.538 176.153 176.600 0.152 0.000 1.049 239 K CA 0.603 56.949 56.287 0.098 0.000 0.979 239 K CB -0.033 32.538 32.500 0.118 0.000 0.773 239 K HN 0.457 nan 8.250 nan 0.000 0.474 240 C N 2.205 121.560 119.300 0.092 0.000 2.184 240 C HA 0.406 4.902 4.460 0.061 0.000 0.328 240 C C -0.648 174.375 174.990 0.054 0.000 1.081 240 C CA -0.802 58.357 59.018 0.236 0.000 1.533 240 C CB -0.163 27.585 27.740 0.013 0.000 1.905 240 C HN 0.314 nan 8.230 nan 0.000 0.439 241 Q N 2.670 122.475 119.800 0.008 0.000 2.333 241 Q HA 0.471 4.848 4.340 0.061 0.000 0.268 241 Q C -0.686 175.060 176.000 -0.423 0.000 1.007 241 Q CA -0.147 55.572 55.803 -0.141 0.000 0.810 241 Q CB 1.762 30.476 28.738 -0.040 0.000 1.264 241 Q HN 0.837 nan 8.270 nan 0.000 0.452 242 H N 1.497 120.270 119.070 -0.494 0.000 3.112 242 H HA 0.006 4.599 4.556 0.061 0.000 0.347 242 H C 0.183 175.349 175.328 -0.270 0.000 1.188 242 H CA -0.084 55.627 56.048 -0.563 0.000 1.240 242 H CB 1.542 30.716 29.762 -0.980 0.000 1.920 242 H HN 0.870 nan 8.280 nan 0.000 0.535 243 E N 2.098 121.935 120.200 -0.605 0.000 2.219 243 E HA -0.218 4.169 4.350 0.061 0.000 0.198 243 E C 0.003 176.542 176.600 -0.101 0.000 0.998 243 E CA 1.750 57.963 56.400 -0.312 0.000 0.818 243 E CB -0.122 29.376 29.700 -0.336 0.000 0.741 243 E HN 0.467 nan 8.360 nan 0.000 0.477 244 N N -0.056 118.708 118.700 0.105 0.000 2.276 244 N HA 0.172 4.949 4.740 0.061 0.000 0.212 244 N C -1.232 174.363 175.510 0.142 0.000 1.127 244 N CA -0.224 52.921 53.050 0.159 0.000 0.834 244 N CB 0.446 39.050 38.487 0.195 0.000 1.014 244 N HN -0.013 nan 8.380 nan 0.000 0.491 245 L N 0.663 121.963 121.223 0.128 0.000 2.365 245 L HA 0.396 4.773 4.340 0.061 0.000 0.273 245 L C -0.241 176.711 176.870 0.136 0.000 1.000 245 L CA -1.064 53.880 54.840 0.173 0.000 0.819 245 L CB 1.855 43.986 42.059 0.119 0.000 1.284 245 L HN -0.181 nan 8.230 nan 0.000 0.418 246 V N 2.421 122.463 119.914 0.214 0.000 2.617 246 V HA 0.003 4.159 4.120 0.061 0.000 0.304 246 V C 0.599 176.802 176.094 0.182 0.000 1.040 246 V CA -0.059 62.346 62.300 0.177 0.000 1.149 246 V CB 0.551 32.469 31.823 0.159 0.000 0.914 246 V HN 0.758 nan 8.190 nan 0.000 0.487 247 E N 3.875 124.169 120.200 0.156 0.000 2.227 247 E HA 0.361 4.748 4.350 0.061 0.000 0.282 247 E C -0.802 175.921 176.600 0.206 0.000 1.015 247 E CA -0.941 55.547 56.400 0.147 0.000 0.823 247 E CB 1.496 31.260 29.700 0.107 0.000 1.081 247 E HN 0.560 nan 8.360 nan 0.000 0.396 248 L N 5.515 126.818 121.223 0.133 0.000 2.319 248 L HA 0.146 4.522 4.340 0.061 0.000 0.280 248 L C 0.124 177.012 176.870 0.029 0.000 1.099 248 L CA 0.403 55.185 54.840 -0.097 0.000 0.828 248 L CB 0.689 42.466 42.059 -0.470 0.000 1.150 248 L HN 0.808 nan 8.230 nan 0.000 0.442 249 L N 4.420 125.650 121.223 0.011 0.000 2.316 249 L HA 0.471 4.847 4.340 0.061 0.000 0.207 249 L C 1.047 178.071 176.870 0.255 0.000 1.070 249 L CA 0.560 55.508 54.840 0.181 0.000 0.820 249 L CB -0.155 42.007 42.059 0.172 0.000 0.992 249 L HN 0.847 nan 8.230 nan 0.000 0.466 250 G N -0.846 108.035 108.800 0.134 0.000 2.427 250 G HA2 0.420 4.416 3.960 0.061 0.000 0.306 250 G HA3 0.420 4.416 3.960 0.061 0.000 0.306 250 G C -1.918 173.096 174.900 0.190 0.000 1.280 250 G CA -0.260 44.964 45.100 0.207 0.000 0.837 250 G HN -0.028 nan 8.290 nan 0.000 0.482 251 F N -1.990 118.107 119.950 0.244 0.000 2.741 251 F HA 0.891 5.454 4.527 0.059 0.000 0.313 251 F C -0.666 175.341 175.800 0.344 0.000 1.153 251 F CA -1.100 57.032 58.000 0.221 0.000 0.931 251 F CB 1.743 40.819 39.000 0.126 0.000 1.335 251 F HN 0.782 nan 8.300 nan 0.000 0.460 252 S N 0.334 116.395 115.700 0.601 0.000 2.575 252 S HA 0.661 5.167 4.470 0.061 0.000 0.278 252 S C -1.123 173.690 174.600 0.354 0.000 1.139 252 S CA -0.002 58.450 58.200 0.421 0.000 0.954 252 S CB 1.338 64.737 63.200 0.332 0.000 1.054 252 S HN 1.445 nan 8.310 nan 0.000 0.483 253 S N 2.898 118.752 115.700 0.257 0.000 2.512 253 S HA 0.330 4.836 4.470 0.061 0.000 0.161 253 S C -0.419 174.193 174.600 0.019 0.000 1.383 253 S CA -0.461 57.746 58.200 0.011 0.000 1.248 253 S CB 0.250 63.393 63.200 -0.095 0.000 1.488 253 S HN 0.748 nan 8.310 nan 0.000 0.382 254 D N 0.162 120.581 120.400 0.032 0.000 2.266 254 D HA 0.132 4.808 4.640 0.061 0.000 0.304 254 D C 1.149 177.442 176.300 -0.012 0.000 1.080 254 D CA 0.349 54.368 54.000 0.033 0.000 0.850 254 D CB -0.542 40.316 40.800 0.097 0.000 1.515 254 D HN 0.472 nan 8.370 nan 0.000 0.531 255 G N 0.753 109.500 108.800 -0.088 0.000 3.591 255 G HA2 0.102 4.099 3.960 0.061 0.000 0.282 255 G HA3 0.102 4.099 3.960 0.061 0.000 0.282 255 G C 0.307 174.859 174.900 -0.579 0.000 1.238 255 G CA 0.049 44.947 45.100 -0.336 0.000 0.993 255 G HN 0.112 nan 8.290 nan 0.000 0.542 256 D N -0.471 119.731 120.400 -0.331 0.000 3.018 256 D HA -0.177 4.499 4.640 0.061 0.000 0.224 256 D C -0.578 175.507 176.300 -0.358 0.000 1.185 256 D CA 1.459 55.289 54.000 -0.283 0.000 0.858 256 D CB -0.539 40.135 40.800 -0.211 0.000 1.112 256 D HN 0.477 nan 8.370 nan 0.000 0.415 257 D N -0.475 119.635 120.400 -0.483 0.000 2.470 257 D HA 0.248 4.924 4.640 0.061 0.000 0.233 257 D C -0.822 175.303 176.300 -0.292 0.000 1.372 257 D CA -0.620 53.111 54.000 -0.448 0.000 0.994 257 D CB 0.658 41.046 40.800 -0.685 0.000 1.377 257 D HN -0.136 nan 8.370 nan 0.000 0.586 258 L N 2.716 123.808 121.223 -0.218 0.000 2.367 258 L HA 0.415 4.792 4.340 0.061 0.000 0.275 258 L C -0.242 176.671 176.870 0.072 0.000 1.129 258 L CA -0.348 54.374 54.840 -0.198 0.000 0.839 258 L CB 0.463 42.246 42.059 -0.459 0.000 1.133 258 L HN 0.559 nan 8.230 nan 0.000 0.453 259 C N 4.250 123.699 119.300 0.248 0.000 2.634 259 C HA 0.731 5.227 4.460 0.061 0.000 0.313 259 C C -0.071 175.157 174.990 0.397 0.000 1.198 259 C CA -1.157 58.050 59.018 0.315 0.000 1.605 259 C CB 1.611 29.529 27.740 0.297 0.000 2.196 259 C HN 0.595 nan 8.230 nan 0.000 0.486 260 L N 2.137 123.513 121.223 0.254 0.000 2.365 260 L HA 0.753 5.130 4.340 0.061 0.000 0.273 260 L C -0.830 175.957 176.870 -0.138 0.000 1.000 260 L CA -0.471 54.379 54.840 0.016 0.000 0.819 260 L CB 1.759 43.771 42.059 -0.078 0.000 1.284 260 L HN 0.394 nan 8.230 nan 0.000 0.418 261 V N 2.846 122.576 119.914 -0.306 0.000 2.448 261 V HA 0.496 4.653 4.120 0.061 0.000 0.295 261 V C -0.961 174.937 176.094 -0.327 0.000 1.025 261 V CA -0.648 61.533 62.300 -0.199 0.000 0.859 261 V CB 1.365 33.112 31.823 -0.126 0.000 0.988 261 V HN 0.461 nan 8.190 nan 0.000 0.431 262 Y N 1.756 122.095 120.300 0.065 0.000 2.602 262 Y HA 0.592 5.177 4.550 0.059 0.000 0.342 262 Y C 0.246 176.195 175.900 0.082 0.000 1.029 262 Y CA -1.394 56.749 58.100 0.071 0.000 1.080 262 Y CB 1.598 40.099 38.460 0.068 0.000 1.284 262 Y HN 0.338 nan 8.280 nan 0.000 0.485 263 V N 2.096 122.162 119.914 0.253 0.000 2.617 263 V HA -0.210 3.947 4.120 0.061 0.000 0.304 263 V C -0.380 175.822 176.094 0.179 0.000 1.040 263 V CA 0.183 62.590 62.300 0.178 0.000 1.149 263 V CB -0.585 31.311 31.823 0.122 0.000 0.914 263 V HN 0.659 nan 8.190 nan 0.000 0.487 264 Y N 6.379 126.697 120.300 0.029 0.000 2.316 264 Y HA 0.440 5.026 4.550 0.060 0.000 0.331 264 Y C 0.188 176.070 175.900 -0.031 0.000 1.083 264 Y CA -0.784 57.309 58.100 -0.011 0.000 1.206 264 Y CB 0.929 39.361 38.460 -0.046 0.000 1.195 264 Y HN 0.496 nan 8.280 nan 0.000 0.497 265 M N 9.352 128.538 119.600 -0.691 0.000 2.055 265 M HA 0.247 4.764 4.480 0.061 0.000 0.346 265 M C -2.084 173.688 176.300 -0.880 0.000 1.074 265 M CA -2.728 52.227 55.300 -0.576 0.000 1.009 265 M CB 0.773 33.167 32.600 -0.344 0.000 1.423 265 M HN 0.505 nan 8.290 nan 0.000 0.410 266 P HA -0.068 nan 4.420 nan 0.000 0.220 266 P C 0.696 177.796 177.300 -0.334 0.000 1.148 266 P CA 1.217 64.046 63.100 -0.451 0.000 0.803 266 P CB 0.327 31.948 31.700 -0.131 0.000 0.782 267 N N -0.784 117.668 118.700 -0.414 0.000 2.268 267 N HA 0.117 4.894 4.740 0.061 0.000 0.204 267 N C 1.128 176.467 175.510 -0.285 0.000 1.124 267 N CA 0.814 53.613 53.050 -0.419 0.000 0.838 267 N CB 0.262 38.206 38.487 -0.906 0.000 0.994 267 N HN 0.076 nan 8.380 nan 0.000 0.489 268 G N 1.064 109.703 108.800 -0.268 0.000 2.601 268 G HA2 -0.302 3.695 3.960 0.061 0.000 0.261 268 G HA3 -0.302 3.695 3.960 0.061 0.000 0.261 268 G C -0.062 174.749 174.900 -0.150 0.000 1.289 268 G CA 0.107 45.099 45.100 -0.180 0.000 0.920 268 G HN 0.448 nan 8.290 nan 0.000 0.571 269 S N -0.771 114.872 115.700 -0.095 0.000 2.646 269 S HA 0.553 5.060 4.470 0.061 0.000 0.276 269 S C 1.397 175.975 174.600 -0.036 0.000 1.222 269 S CA 0.251 58.406 58.200 -0.075 0.000 1.014 269 S CB 1.775 64.935 63.200 -0.067 0.000 0.991 269 S HN 1.864 nan 8.310 nan 0.000 0.533 270 L N 1.681 122.889 121.223 -0.026 0.000 2.079 270 L HA -0.004 4.373 4.340 0.061 0.000 0.210 270 L C 2.065 178.947 176.870 0.020 0.000 1.081 270 L CA 1.650 56.496 54.840 0.010 0.000 0.752 270 L CB -1.167 40.895 42.059 0.005 0.000 0.896 270 L HN 0.863 nan 8.230 nan 0.000 0.433 271 L N -0.284 120.944 121.223 0.008 0.000 1.989 271 L HA -0.251 4.126 4.340 0.061 0.000 0.211 271 L C 2.040 178.928 176.870 0.029 0.000 1.071 271 L CA 2.212 57.068 54.840 0.025 0.000 0.749 271 L CB -0.968 41.103 42.059 0.019 0.000 0.890 271 L HN 0.348 nan 8.230 nan 0.000 0.431 272 D N -1.006 119.404 120.400 0.018 0.000 2.178 272 D HA -0.112 4.565 4.640 0.061 0.000 0.202 272 D C 2.240 178.564 176.300 0.041 0.000 0.974 272 D CA 0.670 54.684 54.000 0.024 0.000 0.841 272 D CB -0.157 40.649 40.800 0.011 0.000 0.953 272 D HN 0.314 nan 8.370 nan 0.000 0.478 273 R N 0.303 120.835 120.500 0.053 0.000 2.119 273 R HA 0.088 4.465 4.340 0.061 0.000 0.222 273 R C 2.491 178.833 176.300 0.070 0.000 1.088 273 R CA 0.139 56.291 56.100 0.085 0.000 0.984 273 R CB -0.699 29.689 30.300 0.146 0.000 0.884 273 R HN 0.294 nan 8.270 nan 0.000 0.447 274 L N 1.088 122.346 121.223 0.058 0.000 2.141 274 L HA -0.113 4.264 4.340 0.061 0.000 0.209 274 L C 2.226 179.126 176.870 0.049 0.000 1.094 274 L CA 1.553 56.424 54.840 0.053 0.000 0.763 274 L CB -0.381 41.708 42.059 0.050 0.000 0.908 274 L HN 0.211 nan 8.230 nan 0.000 0.437 275 S N -2.344 113.384 115.700 0.046 0.000 2.558 275 S HA -0.063 4.443 4.470 0.061 0.000 0.217 275 S C 1.123 175.747 174.600 0.041 0.000 0.975 275 S CA 0.147 58.372 58.200 0.042 0.000 0.912 275 S CB -0.458 62.766 63.200 0.039 0.000 0.776 275 S HN 0.463 nan 8.310 nan 0.000 0.526 276 C N 0.879 120.206 119.300 0.046 0.000 4.454 276 C HA -0.127 4.370 4.460 0.061 0.000 0.298 276 C C 0.380 175.395 174.990 0.042 0.000 1.384 276 C CA -0.249 58.797 59.018 0.046 0.000 2.002 276 C CB -3.118 24.646 27.740 0.041 0.000 1.249 276 C HN 0.810 nan 8.230 nan 0.000 0.783 277 L N 1.982 123.229 121.223 0.040 0.000 2.559 277 L HA 0.221 4.598 4.340 0.061 0.000 0.282 277 L C 1.125 178.016 176.870 0.036 0.000 1.232 277 L CA 1.625 56.486 54.840 0.035 0.000 0.885 277 L CB 0.185 42.262 42.059 0.030 0.000 1.131 277 L HN 0.499 nan 8.230 nan 0.000 0.498 278 D N 3.473 123.893 120.400 0.033 0.000 3.012 278 D HA -0.216 4.461 4.640 0.061 0.000 0.222 278 D C 0.966 177.288 176.300 0.036 0.000 1.167 278 D CA 1.255 55.276 54.000 0.034 0.000 0.854 278 D CB -1.448 39.373 40.800 0.035 0.000 1.107 278 D HN 1.269 nan 8.370 nan 0.000 0.421 279 G N -0.459 108.363 108.800 0.036 0.000 2.137 279 G HA2 -0.291 3.706 3.960 0.061 0.000 0.237 279 G HA3 -0.291 3.706 3.960 0.061 0.000 0.237 279 G C 0.491 175.416 174.900 0.042 0.000 1.002 279 G CA 1.022 46.144 45.100 0.035 0.000 0.702 279 G HN 0.966 nan 8.290 nan 0.000 0.515 280 T N -0.196 114.389 114.554 0.051 0.000 2.900 280 T HA 0.555 4.941 4.350 0.061 0.000 0.307 280 T C -1.574 173.158 174.700 0.053 0.000 1.065 280 T CA -0.746 61.393 62.100 0.065 0.000 1.105 280 T CB 1.720 70.642 68.868 0.090 0.000 0.979 280 T HN 0.251 nan 8.240 nan 0.000 0.544 281 P HA 0.272 nan 4.420 nan 0.000 0.271 281 P C -2.552 174.759 177.300 0.019 0.000 1.216 281 P CA -1.313 61.803 63.100 0.025 0.000 0.771 281 P CB -0.713 30.993 31.700 0.010 0.000 0.864 282 P HA 0.034 nan 4.420 nan 0.000 0.264 282 P C -0.054 177.245 177.300 -0.003 0.000 1.179 282 P CA 0.422 63.534 63.100 0.020 0.000 0.763 282 P CB 0.273 31.988 31.700 0.026 0.000 0.806 283 L N 1.790 123.013 121.223 -0.001 0.000 2.380 283 L HA 0.170 4.547 4.340 0.061 0.000 0.273 283 L C 1.196 178.071 176.870 0.007 0.000 1.138 283 L CA -0.299 54.515 54.840 -0.043 0.000 0.832 283 L CB 0.353 42.391 42.059 -0.036 0.000 1.124 283 L HN 0.465 nan 8.230 nan 0.000 0.454 284 S N 2.012 117.707 115.700 -0.008 0.000 2.600 284 S HA -0.007 4.500 4.470 0.061 0.000 0.265 284 S C 0.871 175.550 174.600 0.132 0.000 1.325 284 S CA -0.644 57.601 58.200 0.075 0.000 1.002 284 S CB 0.698 63.941 63.200 0.071 0.000 0.921 284 S HN 0.863 nan 8.310 nan 0.000 0.554 285 W N 1.947 123.259 121.300 0.019 0.000 2.358 285 W HA -0.213 4.484 4.660 0.061 0.000 0.303 285 W C 2.148 178.693 176.519 0.043 0.000 1.208 285 W CA 1.973 59.334 57.345 0.026 0.000 1.274 285 W CB -0.656 28.823 29.460 0.031 0.000 1.138 285 W HN 1.045 nan 8.180 nan 0.000 0.515 286 H N 0.516 119.546 119.070 -0.066 0.000 2.289 286 H HA -0.280 4.313 4.556 0.061 0.000 0.296 286 H C 2.206 177.410 175.328 -0.207 0.000 1.091 286 H CA 2.397 58.350 56.048 -0.157 0.000 1.274 286 H CB -0.418 29.319 29.762 -0.043 0.000 1.364 286 H HN 0.124 nan 8.280 nan 0.000 0.490 287 M N 1.178 120.611 119.600 -0.278 0.000 2.117 287 M HA -0.132 4.385 4.480 0.061 0.000 0.262 287 M C 2.542 178.662 176.300 -0.300 0.000 1.065 287 M CA 1.463 56.575 55.300 -0.314 0.000 1.114 287 M CB -0.337 32.131 32.600 -0.221 0.000 1.361 287 M HN 0.168 nan 8.290 nan 0.000 0.408 288 R N -1.286 119.041 120.500 -0.289 0.000 2.091 288 R HA -0.190 4.187 4.340 0.061 0.000 0.238 288 R C 2.316 178.354 176.300 -0.436 0.000 1.136 288 R CA 1.802 57.717 56.100 -0.308 0.000 0.959 288 R CB -1.165 28.974 30.300 -0.267 0.000 0.856 288 R HN 0.448 nan 8.270 nan 0.000 0.437 289 C N 0.732 119.639 119.300 -0.655 0.000 2.429 289 C HA -0.057 4.439 4.460 0.061 0.000 0.277 289 C C 2.441 177.242 174.990 -0.315 0.000 1.262 289 C CA 0.532 59.224 59.018 -0.543 0.000 1.733 289 C CB -0.577 26.808 27.740 -0.592 0.000 2.010 289 C HN 0.457 nan 8.230 nan 0.000 0.483 290 K N 0.630 120.827 120.400 -0.339 0.000 2.063 290 K HA -0.111 4.246 4.320 0.061 0.000 0.208 290 K C 1.770 178.291 176.600 -0.131 0.000 1.048 290 K CA 1.385 57.532 56.287 -0.233 0.000 0.928 290 K CB -0.322 32.001 32.500 -0.296 0.000 0.713 290 K HN 0.531 nan 8.250 nan 0.000 0.442 291 I N 0.923 121.419 120.570 -0.124 0.000 2.252 291 I HA -0.263 3.943 4.170 0.061 0.000 0.245 291 I C 2.536 178.648 176.117 -0.008 0.000 1.102 291 I CA 1.030 62.302 61.300 -0.046 0.000 1.385 291 I CB -0.384 37.600 38.000 -0.027 0.000 1.064 291 I HN 0.124 nan 8.210 nan 0.000 0.414 292 A N 0.299 123.099 122.820 -0.034 0.000 1.908 292 A HA -0.286 4.071 4.320 0.061 0.000 0.218 292 A C 2.256 179.918 177.584 0.130 0.000 1.181 292 A CA 1.797 53.876 52.037 0.069 0.000 0.627 292 A CB -0.673 18.306 19.000 -0.036 0.000 0.818 292 A HN 0.489 nan 8.150 nan 0.000 0.445 293 Q N -0.868 118.944 119.800 0.020 0.000 2.079 293 Q HA -0.078 4.298 4.340 0.061 0.000 0.200 293 Q C 2.280 178.282 176.000 0.003 0.000 0.974 293 Q CA 1.162 56.972 55.803 0.011 0.000 0.840 293 Q CB -0.490 28.234 28.738 -0.024 0.000 0.898 293 Q HN 0.680 nan 8.270 nan 0.000 0.430 294 G N 1.029 109.829 108.800 -0.001 0.000 2.459 294 G HA2 -0.297 3.700 3.960 0.061 0.000 0.217 294 G HA3 -0.297 3.700 3.960 0.061 0.000 0.217 294 G C 1.530 176.425 174.900 -0.007 0.000 1.183 294 G CA 1.047 46.150 45.100 0.005 0.000 0.776 294 G HN 0.431 nan 8.290 nan 0.000 0.552 295 A N 1.261 124.084 122.820 0.003 0.000 1.883 295 A HA 0.154 4.511 4.320 0.061 0.000 0.217 295 A C 2.863 180.291 177.584 -0.261 0.000 1.186 295 A CA 2.666 54.676 52.037 -0.045 0.000 0.624 295 A CB -0.985 18.107 19.000 0.154 0.000 0.822 295 A HN 0.948 nan 8.150 nan 0.000 0.444 296 A N 0.173 122.811 122.820 -0.304 0.000 1.908 296 A HA -0.231 4.126 4.320 0.061 0.000 0.218 296 A C 1.902 179.324 177.584 -0.271 0.000 1.181 296 A CA 1.970 53.731 52.037 -0.460 0.000 0.627 296 A CB -0.705 18.154 19.000 -0.236 0.000 0.818 296 A HN 0.571 nan 8.150 nan 0.000 0.445 297 N N 0.261 118.881 118.700 -0.133 0.000 2.120 297 N HA -0.108 4.669 4.740 0.061 0.000 0.188 297 N C 1.828 177.237 175.510 -0.170 0.000 1.024 297 N CA 1.521 54.528 53.050 -0.071 0.000 0.852 297 N CB -0.934 37.590 38.487 0.062 0.000 1.003 297 N HN 0.475 nan 8.380 nan 0.000 0.424 298 G N 1.323 110.034 108.800 -0.147 0.000 2.421 298 G HA2 -0.170 3.827 3.960 0.061 0.000 0.216 298 G HA3 -0.170 3.827 3.960 0.061 0.000 0.216 298 G C 1.633 176.425 174.900 -0.180 0.000 1.171 298 G CA 0.542 45.540 45.100 -0.169 0.000 0.775 298 G HN 0.281 nan 8.290 nan 0.000 0.543 299 I N 0.899 121.304 120.570 -0.274 0.000 2.226 299 I HA -0.192 4.015 4.170 0.061 0.000 0.245 299 I C 2.591 178.453 176.117 -0.424 0.000 1.100 299 I CA 1.281 62.345 61.300 -0.393 0.000 1.374 299 I CB -0.338 37.321 38.000 -0.569 0.000 1.057 299 I HN 0.166 nan 8.210 nan 0.000 0.413 300 N N 1.377 119.889 118.700 -0.313 0.000 2.036 300 N HA -0.299 4.478 4.740 0.061 0.000 0.195 300 N C 1.878 177.303 175.510 -0.141 0.000 1.037 300 N CA 1.728 54.657 53.050 -0.201 0.000 0.855 300 N CB -0.431 37.978 38.487 -0.131 0.000 1.033 300 N HN 0.294 nan 8.380 nan 0.000 0.423 301 F N 0.729 120.493 119.950 -0.310 0.000 2.120 301 F HA -0.138 4.426 4.527 0.061 0.000 0.300 301 F C 1.900 177.621 175.800 -0.132 0.000 1.095 301 F CA 1.348 59.183 58.000 -0.275 0.000 1.249 301 F CB -0.266 38.410 39.000 -0.540 0.000 0.995 301 F HN 0.099 nan 8.300 nan 0.000 0.480 302 L N -0.774 120.447 121.223 -0.005 0.000 2.017 302 L HA -0.258 4.119 4.340 0.061 0.000 0.208 302 L C 2.524 179.439 176.870 0.074 0.000 1.073 302 L CA 1.848 56.730 54.840 0.070 0.000 0.745 302 L CB -1.109 41.060 42.059 0.184 0.000 0.894 302 L HN 0.226 nan 8.230 nan 0.000 0.432 303 H N -0.566 118.453 119.070 -0.084 0.000 2.357 303 H HA -0.149 4.444 4.556 0.061 0.000 0.301 303 H C 2.165 177.316 175.328 -0.295 0.000 1.082 303 H CA 0.979 56.951 56.048 -0.127 0.000 1.342 303 H CB 0.177 29.887 29.762 -0.086 0.000 1.389 303 H HN 0.382 nan 8.280 nan 0.000 0.511 304 E N 0.594 120.673 120.200 -0.201 0.000 2.171 304 E HA -0.140 4.247 4.350 0.061 0.000 0.197 304 E C 1.017 177.266 176.600 -0.585 0.000 0.997 304 E CA 0.717 56.899 56.400 -0.363 0.000 0.810 304 E CB 0.062 29.588 29.700 -0.289 0.000 0.738 304 E HN 0.461 nan 8.360 nan 0.000 0.467 305 N N 0.132 118.528 118.700 -0.506 0.000 2.279 305 N HA -0.013 4.764 4.740 0.061 0.000 0.226 305 N C -0.821 174.575 175.510 -0.190 0.000 1.126 305 N CA 0.117 52.945 53.050 -0.369 0.000 0.846 305 N CB 0.499 38.733 38.487 -0.420 0.000 1.050 305 N HN 0.215 nan 8.380 nan 0.000 0.502 306 H N -0.543 118.458 119.070 -0.115 0.000 2.826 306 H HA -0.152 4.440 4.556 0.061 0.000 0.306 306 H C -0.641 174.489 175.328 -0.329 0.000 1.235 306 H CA 0.842 56.779 56.048 -0.186 0.000 1.150 306 H CB -2.134 27.503 29.762 -0.208 0.000 1.409 306 H HN 0.518 nan 8.280 nan 0.000 0.420 307 H N -0.692 118.427 119.070 0.082 0.000 2.622 307 H HA 0.638 5.230 4.556 0.061 0.000 0.363 307 H C 0.455 175.894 175.328 0.184 0.000 1.151 307 H CA -0.647 55.472 56.048 0.117 0.000 1.184 307 H CB 1.589 31.421 29.762 0.116 0.000 1.643 307 H HN 0.111 nan 8.280 nan 0.000 0.531 308 I N 2.167 122.902 120.570 0.274 0.000 2.406 308 I HA 0.075 4.282 4.170 0.061 0.000 0.290 308 I C 1.142 177.415 176.117 0.261 0.000 0.999 308 I CA -0.420 61.029 61.300 0.247 0.000 1.124 308 I CB 1.505 39.577 38.000 0.119 0.000 1.289 308 I HN 0.750 nan 8.210 nan 0.000 0.441 309 H N 6.897 126.084 119.070 0.195 0.000 2.299 309 H HA 0.015 4.607 4.556 0.060 0.000 0.302 309 H C 0.930 176.294 175.328 0.059 0.000 1.078 309 H CA 1.971 58.087 56.048 0.113 0.000 1.323 309 H CB 0.452 30.228 29.762 0.023 0.000 1.381 309 H HN 0.611 nan 8.280 nan 0.000 0.498 310 R N -0.725 119.909 120.500 0.223 0.000 3.728 310 R HA -0.160 4.217 4.340 0.061 0.000 0.478 310 R C -0.543 175.845 176.300 0.147 0.000 0.932 310 R CA 1.131 57.312 56.100 0.135 0.000 1.317 310 R CB -1.578 28.755 30.300 0.054 0.000 1.987 310 R HN 0.354 nan 8.270 nan 0.000 0.509 311 D N 0.354 120.942 120.400 0.313 0.000 3.078 311 D HA 0.201 4.877 4.640 0.061 0.000 0.363 311 D C -0.458 175.874 176.300 0.053 0.000 1.391 311 D CA -0.261 53.835 54.000 0.161 0.000 0.754 311 D CB 0.298 41.137 40.800 0.065 0.000 1.238 311 D HN 0.037 nan 8.370 nan 0.000 0.500 312 I N 2.458 122.999 120.570 -0.049 0.000 2.517 312 I HA 0.172 4.378 4.170 0.061 0.000 0.285 312 I C 0.666 176.598 176.117 -0.308 0.000 1.106 312 I CA 0.501 61.638 61.300 -0.270 0.000 1.402 312 I CB 0.021 37.945 38.000 -0.128 0.000 1.399 312 I HN 0.236 nan 8.210 nan 0.000 0.535 313 K N 2.310 122.455 120.400 -0.426 0.000 2.658 313 K HA 0.294 4.650 4.320 0.061 0.000 0.293 313 K C 0.330 176.715 176.600 -0.360 0.000 1.026 313 K CA -0.605 55.233 56.287 -0.749 0.000 0.871 313 K CB 0.729 32.406 32.500 -1.373 0.000 1.524 313 K HN 0.279 nan 8.250 nan 0.000 0.400 314 S N -0.244 115.330 115.700 -0.211 0.000 2.423 314 S HA -0.132 4.374 4.470 0.061 0.000 0.231 314 S C 1.966 176.512 174.600 -0.090 0.000 1.014 314 S CA 0.882 59.041 58.200 -0.068 0.000 0.965 314 S CB -0.509 62.713 63.200 0.037 0.000 0.785 314 S HN 0.655 nan 8.310 nan 0.000 0.495 315 A N 2.375 125.122 122.820 -0.121 0.000 2.067 315 A HA 0.047 4.404 4.320 0.061 0.000 0.219 315 A C 1.700 179.204 177.584 -0.134 0.000 1.158 315 A CA 1.177 53.153 52.037 -0.102 0.000 0.661 315 A CB -0.474 18.474 19.000 -0.087 0.000 0.801 315 A HN 0.530 nan 8.150 nan 0.000 0.452 316 N N -0.389 118.202 118.700 -0.180 0.000 2.276 316 N HA 0.246 5.023 4.740 0.061 0.000 0.212 316 N C -0.612 174.778 175.510 -0.201 0.000 1.127 316 N CA 0.206 53.137 53.050 -0.199 0.000 0.834 316 N CB 0.288 38.641 38.487 -0.223 0.000 1.014 316 N HN 0.433 nan 8.380 nan 0.000 0.491 317 I N 1.624 122.105 120.570 -0.148 0.000 2.371 317 I HA 0.246 4.453 4.170 0.061 0.000 0.282 317 I C -0.098 175.963 176.117 -0.094 0.000 1.031 317 I CA -0.394 60.840 61.300 -0.109 0.000 1.180 317 I CB 1.023 38.985 38.000 -0.062 0.000 1.336 317 I HN -0.261 nan 8.210 nan 0.000 0.467 318 L N 6.338 127.497 121.223 -0.105 0.000 2.431 318 L HA 0.596 4.973 4.340 0.061 0.000 0.260 318 L C -0.471 176.324 176.870 -0.125 0.000 1.098 318 L CA -0.935 53.830 54.840 -0.125 0.000 0.800 318 L CB 1.251 43.222 42.059 -0.147 0.000 1.210 318 L HN 0.418 nan 8.230 nan 0.000 0.465 319 L N 1.086 122.198 121.223 -0.185 0.000 2.406 319 L HA 0.305 4.681 4.340 0.061 0.000 0.272 319 L C -0.528 176.149 176.870 -0.322 0.000 0.980 319 L CA -0.860 53.843 54.840 -0.228 0.000 0.831 319 L CB 1.753 43.651 42.059 -0.268 0.000 1.253 319 L HN 0.623 nan 8.230 nan 0.000 0.406 320 D N 1.416 121.670 120.400 -0.243 0.000 2.376 320 D HA 0.016 4.693 4.640 0.061 0.000 0.268 320 D C 0.841 176.970 176.300 -0.285 0.000 1.252 320 D CA -0.183 53.679 54.000 -0.230 0.000 1.041 320 D CB 0.663 41.389 40.800 -0.125 0.000 1.109 320 D HN 0.447 nan 8.370 nan 0.000 0.552 321 E N -0.636 119.463 120.200 -0.168 0.000 2.118 321 E HA -0.049 4.337 4.350 0.061 0.000 0.195 321 E C 1.461 178.039 176.600 -0.036 0.000 0.992 321 E CA 2.015 58.348 56.400 -0.112 0.000 0.804 321 E CB -0.483 29.198 29.700 -0.032 0.000 0.741 321 E HN 0.517 nan 8.360 nan 0.000 0.458 322 A N -0.599 122.228 122.820 0.012 0.000 2.379 322 A HA 0.279 4.636 4.320 0.061 0.000 0.236 322 A C -0.190 177.554 177.584 0.268 0.000 1.272 322 A CA -0.406 51.715 52.037 0.140 0.000 0.886 322 A CB -0.585 18.462 19.000 0.077 0.000 0.962 322 A HN 0.266 nan 8.150 nan 0.000 0.504 323 F N -1.006 118.923 119.950 -0.036 0.000 3.057 323 F HA -0.189 4.375 4.527 0.062 0.000 0.287 323 F C 0.682 176.450 175.800 -0.053 0.000 0.834 323 F CA 0.914 58.887 58.000 -0.046 0.000 1.147 323 F CB -2.581 36.394 39.000 -0.043 0.000 1.245 323 F HN 0.130 nan 8.300 nan 0.000 0.509 324 T N 1.010 115.591 114.554 0.045 0.000 2.888 324 T HA 0.512 4.899 4.350 0.061 0.000 0.301 324 T C 0.686 175.378 174.700 -0.013 0.000 1.001 324 T CA 0.253 62.359 62.100 0.010 0.000 1.147 324 T CB 0.940 69.800 68.868 -0.012 0.000 0.931 324 T HN 0.525 nan 8.240 nan 0.000 0.541 325 A N 3.981 126.799 122.820 -0.002 0.000 2.492 325 A HA 0.427 4.784 4.320 0.061 0.000 0.254 325 A C 0.278 177.855 177.584 -0.012 0.000 1.091 325 A CA -0.134 51.897 52.037 -0.009 0.000 0.768 325 A CB 0.046 19.048 19.000 0.004 0.000 1.028 325 A HN 0.663 nan 8.150 nan 0.000 0.498 326 K N 2.990 123.373 120.400 -0.028 0.000 2.559 326 K HA 0.389 4.746 4.320 0.061 0.000 0.249 326 K C -0.497 176.092 176.600 -0.019 0.000 0.958 326 K CA -0.350 55.932 56.287 -0.008 0.000 0.901 326 K CB 0.982 33.470 32.500 -0.019 0.000 1.124 326 K HN 0.620 nan 8.250 nan 0.000 0.437 327 I N 2.917 123.492 120.570 0.008 0.000 2.668 327 I HA 0.015 4.221 4.170 0.061 0.000 0.285 327 I C 0.861 176.948 176.117 -0.051 0.000 1.168 327 I CA 0.537 61.795 61.300 -0.069 0.000 1.424 327 I CB -0.100 37.874 38.000 -0.044 0.000 1.377 327 I HN 0.705 nan 8.210 nan 0.000 0.560 328 S N 4.243 119.782 115.700 -0.268 0.000 2.811 328 S HA 0.488 4.995 4.470 0.061 0.000 0.311 328 S C -0.525 173.783 174.600 -0.487 0.000 1.152 328 S CA -0.742 57.280 58.200 -0.296 0.000 0.864 328 S CB 2.089 65.178 63.200 -0.184 0.000 1.226 328 S HN 0.657 nan 8.310 nan 0.000 0.541 329 D N -0.325 119.865 120.400 -0.351 0.000 3.508 329 D HA -0.159 4.518 4.640 0.061 0.000 0.232 329 D C -0.785 175.266 176.300 -0.415 0.000 1.131 329 D CA 0.428 54.268 54.000 -0.267 0.000 1.040 329 D CB -1.499 39.191 40.800 -0.182 0.000 0.879 329 D HN 0.521 nan 8.370 nan 0.000 0.407 330 F N 0.073 119.950 119.950 -0.121 0.000 2.668 330 F HA 0.350 4.913 4.527 0.061 0.000 0.297 330 F C 2.294 178.004 175.800 -0.150 0.000 1.124 330 F CA 0.089 57.966 58.000 -0.205 0.000 1.353 330 F CB 0.591 39.528 39.000 -0.106 0.000 0.992 330 F HN 0.355 nan 8.300 nan 0.000 0.524 331 G N 0.094 108.894 108.800 -0.001 0.000 2.509 331 G HA2 -0.121 3.875 3.960 0.061 0.000 0.218 331 G HA3 -0.121 3.875 3.960 0.061 0.000 0.218 331 G C 1.376 176.273 174.900 -0.006 0.000 1.124 331 G CA 0.639 45.750 45.100 0.019 0.000 0.776 331 G HN 0.422 nan 8.290 nan 0.000 0.547 332 L N 0.009 121.196 121.223 -0.060 0.000 2.731 332 L HA 0.390 4.767 4.340 0.061 0.000 0.240 332 L C 1.539 178.391 176.870 -0.029 0.000 1.120 332 L CA -0.381 54.433 54.840 -0.043 0.000 0.913 332 L CB 0.189 42.215 42.059 -0.055 0.000 1.213 332 L HN 0.141 nan 8.230 nan 0.000 0.515 333 A N 1.457 124.254 122.820 -0.039 0.000 2.540 333 A HA 0.308 4.665 4.320 0.061 0.000 0.239 333 A C 0.067 177.716 177.584 0.107 0.000 1.061 333 A CA 0.366 52.426 52.037 0.038 0.000 0.758 333 A CB 0.094 19.162 19.000 0.113 0.000 0.991 333 A HN 0.186 nan 8.150 nan 0.000 0.502 334 R N 0.846 121.430 120.500 0.141 0.000 2.740 334 R HA 0.620 4.997 4.340 0.061 0.000 0.282 334 R C -0.244 176.143 176.300 0.144 0.000 0.969 334 R CA -0.365 55.809 56.100 0.125 0.000 0.918 334 R CB 1.974 32.312 30.300 0.064 0.000 1.175 334 R HN 0.851 nan 8.270 nan 0.000 0.464 335 A N 1.541 124.399 122.820 0.064 0.000 2.363 335 A HA 0.439 4.796 4.320 0.061 0.000 0.270 335 A C 0.332 177.865 177.584 -0.086 0.000 1.121 335 A CA -0.269 51.688 52.037 -0.133 0.000 0.800 335 A CB 0.357 19.250 19.000 -0.178 0.000 1.052 335 A HN 0.784 nan 8.150 nan 0.000 0.493 336 S N 1.261 116.902 115.700 -0.099 0.000 2.718 336 S HA 0.748 5.254 4.470 0.061 0.000 0.300 336 S C -0.261 174.273 174.600 -0.109 0.000 1.117 336 S CA -0.562 57.598 58.200 -0.065 0.000 1.002 336 S CB 1.530 64.710 63.200 -0.033 0.000 1.092 336 S HN 0.816 nan 8.310 nan 0.000 0.542 348 I N 5.159 125.733 120.570 0.006 0.000 2.578 348 I HA 0.086 4.293 4.170 0.061 0.000 0.286 348 I C 0.639 176.763 176.117 0.011 0.000 1.126 348 I CA 0.032 61.336 61.300 0.007 0.000 1.380 348 I CB 0.715 38.718 38.000 0.004 0.000 1.408 348 I HN 0.215 nan 8.210 nan 0.000 0.532 349 V N 3.331 123.253 119.914 0.014 0.000 3.001 349 V HA 1.112 5.269 4.120 0.061 0.000 0.314 349 V C 0.111 176.219 176.094 0.024 0.000 1.099 349 V CA -0.244 62.066 62.300 0.016 0.000 0.989 349 V CB 1.381 33.211 31.823 0.012 0.000 1.040 349 V HN 1.009 nan 8.190 nan 0.000 0.434 350 G N 1.185 110.001 108.800 0.027 0.000 2.346 350 G HA2 0.336 4.333 3.960 0.061 0.000 0.294 350 G HA3 0.336 4.333 3.960 0.061 0.000 0.294 350 G C -0.700 174.232 174.900 0.053 0.000 1.294 350 G CA -0.249 44.876 45.100 0.041 0.000 0.962 350 G HN 1.159 nan 8.290 nan 0.000 0.508 351 T N 1.295 115.900 114.554 0.084 0.000 2.788 351 T HA 0.518 4.905 4.350 0.061 0.000 0.296 351 T C 1.609 176.420 174.700 0.184 0.000 1.009 351 T CA 0.382 62.562 62.100 0.132 0.000 0.949 351 T CB 1.326 70.284 68.868 0.150 0.000 0.946 351 T HN 0.682 nan 8.240 nan 0.000 0.453 352 T N 2.842 117.466 114.554 0.116 0.000 2.653 352 T HA -0.199 4.188 4.350 0.061 0.000 0.268 352 T C 2.309 177.054 174.700 0.075 0.000 1.035 352 T CA 1.614 63.760 62.100 0.077 0.000 1.154 352 T CB -0.253 68.638 68.868 0.038 0.000 0.862 352 T HN 0.725 nan 8.240 nan 0.000 0.441 353 A N -0.324 122.531 122.820 0.057 0.000 2.172 353 A HA 0.042 4.399 4.320 0.061 0.000 0.216 353 A C 1.528 178.997 177.584 -0.191 0.000 1.154 353 A CA 0.868 52.852 52.037 -0.088 0.000 0.701 353 A CB -0.624 18.265 19.000 -0.186 0.000 0.789 353 A HN 0.682 nan 8.150 nan 0.000 0.465 354 Y N -1.743 118.603 120.300 0.077 0.000 2.445 354 Y HA 0.380 4.966 4.550 0.060 0.000 0.247 354 Y C 0.818 176.836 175.900 0.196 0.000 1.129 354 Y CA -0.338 57.834 58.100 0.120 0.000 1.251 354 Y CB 0.137 38.644 38.460 0.077 0.000 1.176 354 Y HN 0.105 nan 8.280 nan 0.000 0.522 355 M N 0.967 120.713 119.600 0.243 0.000 2.185 355 M HA 0.383 4.899 4.480 0.061 0.000 0.357 355 M C 0.465 176.695 176.300 -0.117 0.000 1.260 355 M CA -0.488 54.878 55.300 0.111 0.000 1.124 355 M CB 0.818 33.451 32.600 0.056 0.000 1.600 355 M HN 0.167 nan 8.290 nan 0.000 0.467 356 A N 5.160 127.797 122.820 -0.305 0.000 2.466 356 A HA 0.249 4.605 4.320 0.061 0.000 0.238 356 A C -1.794 175.545 177.584 -0.410 0.000 1.074 356 A CA -1.141 50.417 52.037 -0.798 0.000 0.774 356 A CB -0.432 18.291 19.000 -0.463 0.000 1.015 356 A HN 0.634 nan 8.150 nan 0.000 0.498 357 P HA -0.204 nan 4.420 nan 0.000 0.215 357 P C 1.405 178.635 177.300 -0.118 0.000 1.153 357 P CA 1.631 64.618 63.100 -0.188 0.000 0.853 357 P CB 0.056 31.670 31.700 -0.144 0.000 0.788 358 E N 0.468 120.601 120.200 -0.110 0.000 2.110 358 E HA -0.172 4.214 4.350 0.061 0.000 0.193 358 E C 1.879 178.449 176.600 -0.049 0.000 0.988 358 E CA 1.775 58.138 56.400 -0.062 0.000 0.804 358 E CB -1.256 28.417 29.700 -0.045 0.000 0.745 358 E HN 0.150 nan 8.360 nan 0.000 0.458 359 A N 1.792 124.577 122.820 -0.059 0.000 1.898 359 A HA -0.036 4.320 4.320 0.061 0.000 0.216 359 A C 2.484 180.054 177.584 -0.025 0.000 1.181 359 A CA 1.201 53.221 52.037 -0.029 0.000 0.620 359 A CB -0.768 18.223 19.000 -0.015 0.000 0.819 359 A HN 0.261 nan 8.150 nan 0.000 0.442 360 L N -1.070 120.128 121.223 -0.042 0.000 2.362 360 L HA -0.084 4.293 4.340 0.061 0.000 0.219 360 L C 2.196 179.052 176.870 -0.023 0.000 1.134 360 L CA 0.792 55.615 54.840 -0.029 0.000 0.807 360 L CB -0.207 41.828 42.059 -0.040 0.000 0.927 360 L HN 0.313 nan 8.230 nan 0.000 0.447 361 R N -0.581 119.903 120.500 -0.026 0.000 2.393 361 R HA 0.215 4.592 4.340 0.061 0.000 0.244 361 R C 1.135 177.427 176.300 -0.014 0.000 0.920 361 R CA 0.586 56.674 56.100 -0.019 0.000 1.076 361 R CB 0.694 30.981 30.300 -0.022 0.000 1.119 361 R HN 0.338 nan 8.270 nan 0.000 0.524 362 G N 1.386 110.180 108.800 -0.011 0.000 2.175 362 G HA2 -0.254 3.743 3.960 0.061 0.000 0.244 362 G HA3 -0.254 3.743 3.960 0.061 0.000 0.244 362 G C -0.154 174.742 174.900 -0.006 0.000 0.982 362 G CA -0.335 44.761 45.100 -0.006 0.000 0.641 362 G HN 0.352 nan 8.290 nan 0.000 0.527 363 E N -0.020 120.174 120.200 -0.010 0.000 2.354 363 E HA 0.498 4.885 4.350 0.061 0.000 0.269 363 E C 0.139 176.736 176.600 -0.004 0.000 1.036 363 E CA -0.122 56.272 56.400 -0.010 0.000 0.876 363 E CB 1.204 30.895 29.700 -0.015 0.000 1.009 363 E HN 0.375 nan 8.360 nan 0.000 0.416 364 I N 2.393 122.961 120.570 -0.003 0.000 2.354 364 I HA 0.225 4.432 4.170 0.061 0.000 0.286 364 I C -0.080 176.034 176.117 -0.005 0.000 1.007 364 I CA -0.243 61.059 61.300 0.003 0.000 1.167 364 I CB 1.754 39.758 38.000 0.007 0.000 1.320 364 I HN 0.363 nan 8.210 nan 0.000 0.458 365 T N 6.603 121.155 114.554 -0.004 0.000 3.012 365 T HA 0.357 4.744 4.350 0.061 0.000 0.330 365 T C -2.271 172.408 174.700 -0.036 0.000 1.321 365 T CA -1.330 60.755 62.100 -0.026 0.000 1.067 365 T CB 2.060 70.913 68.868 -0.024 0.000 1.235 365 T HN 0.273 nan 8.240 nan 0.000 0.479 366 P HA -0.012 nan 4.420 nan 0.000 0.225 366 P C 0.931 178.169 177.300 -0.102 0.000 1.148 366 P CA 0.835 63.768 63.100 -0.277 0.000 0.779 366 P CB 0.164 31.429 31.700 -0.726 0.000 0.780 367 K N -0.186 120.192 120.400 -0.037 0.000 2.209 367 K HA -0.035 4.322 4.320 0.061 0.000 0.204 367 K C 2.285 178.953 176.600 0.113 0.000 1.048 367 K CA 1.175 57.489 56.287 0.044 0.000 0.940 367 K CB -0.309 32.206 32.500 0.025 0.000 0.729 367 K HN 0.089 nan 8.250 nan 0.000 0.451 368 S N 1.320 117.076 115.700 0.094 0.000 2.383 368 S HA -0.129 4.378 4.470 0.061 0.000 0.227 368 S C 1.266 175.989 174.600 0.205 0.000 1.026 368 S CA 1.313 59.589 58.200 0.126 0.000 0.981 368 S CB -0.216 63.026 63.200 0.071 0.000 0.818 368 S HN 0.274 nan 8.310 nan 0.000 0.472 369 D N 1.623 122.150 120.400 0.211 0.000 2.123 369 D HA -0.083 4.593 4.640 0.061 0.000 0.196 369 D C 1.874 178.324 176.300 0.250 0.000 0.992 369 D CA 0.772 54.917 54.000 0.241 0.000 0.833 369 D CB -0.312 40.689 40.800 0.334 0.000 0.954 369 D HN 0.235 nan 8.370 nan 0.000 0.455 370 I N 0.197 120.924 120.570 0.263 0.000 2.163 370 I HA -0.289 3.918 4.170 0.061 0.000 0.243 370 I C 2.325 178.598 176.117 0.260 0.000 1.085 370 I CA 1.106 62.556 61.300 0.250 0.000 1.347 370 I CB -1.334 36.788 38.000 0.203 0.000 1.044 370 I HN 0.112 nan 8.210 nan 0.000 0.408 371 Y N 1.931 122.314 120.300 0.138 0.000 2.128 371 Y HA -0.295 4.291 4.550 0.060 0.000 0.284 371 Y C 2.906 178.880 175.900 0.122 0.000 1.154 371 Y CA 2.329 60.494 58.100 0.108 0.000 1.149 371 Y CB -0.138 38.373 38.460 0.086 0.000 0.976 371 Y HN 0.089 nan 8.280 nan 0.000 0.505 372 S N 0.050 115.977 115.700 0.379 0.000 2.382 372 S HA -0.223 4.284 4.470 0.061 0.000 0.228 372 S C 1.762 176.503 174.600 0.236 0.000 1.027 372 S CA 1.370 59.767 58.200 0.329 0.000 0.991 372 S CB -0.821 62.552 63.200 0.289 0.000 0.823 372 S HN 0.610 nan 8.310 nan 0.000 0.469 373 F N 2.373 122.352 119.950 0.049 0.000 2.216 373 F HA -0.026 4.537 4.527 0.060 0.000 0.300 373 F C 2.273 178.054 175.800 -0.033 0.000 1.085 373 F CA 0.966 58.964 58.000 -0.003 0.000 1.326 373 F CB -0.547 38.440 39.000 -0.022 0.000 1.027 373 F HN 0.271 nan 8.300 nan 0.000 0.497 374 G N -0.131 108.590 108.800 -0.132 0.000 2.422 374 G HA2 -0.232 3.764 3.960 0.061 0.000 0.218 374 G HA3 -0.232 3.764 3.960 0.061 0.000 0.218 374 G C 1.631 176.353 174.900 -0.296 0.000 1.146 374 G CA 1.177 46.106 45.100 -0.285 0.000 0.769 374 G HN 0.320 nan 8.290 nan 0.000 0.547 375 V N 0.579 120.360 119.914 -0.222 0.000 2.343 375 V HA -0.168 3.989 4.120 0.061 0.000 0.247 375 V C 2.997 179.028 176.094 -0.105 0.000 1.051 375 V CA 1.408 63.607 62.300 -0.168 0.000 1.036 375 V CB -0.545 31.198 31.823 -0.134 0.000 0.654 375 V HN 0.244 nan 8.190 nan 0.000 0.451 376 V N 0.047 119.924 119.914 -0.061 0.000 2.287 376 V HA -0.294 3.863 4.120 0.061 0.000 0.248 376 V C 2.377 178.340 176.094 -0.218 0.000 1.053 376 V CA 2.181 64.427 62.300 -0.090 0.000 1.027 376 V CB -0.621 31.114 31.823 -0.146 0.000 0.646 376 V HN 0.452 nan 8.190 nan 0.000 0.447 377 L N -0.851 120.128 121.223 -0.407 0.000 2.079 377 L HA -0.216 4.160 4.340 0.061 0.000 0.210 377 L C 2.421 179.217 176.870 -0.123 0.000 1.081 377 L CA 1.457 56.107 54.840 -0.316 0.000 0.752 377 L CB -0.564 41.260 42.059 -0.393 0.000 0.896 377 L HN 0.324 nan 8.230 nan 0.000 0.433 378 L N -0.539 120.611 121.223 -0.122 0.000 2.046 378 L HA -0.208 4.168 4.340 0.061 0.000 0.208 378 L C 2.547 179.403 176.870 -0.023 0.000 1.077 378 L CA 1.337 56.146 54.840 -0.051 0.000 0.747 378 L CB -0.484 41.518 42.059 -0.095 0.000 0.896 378 L HN 0.317 nan 8.230 nan 0.000 0.432 379 E N 0.285 120.464 120.200 -0.035 0.000 2.077 379 E HA -0.221 4.166 4.350 0.061 0.000 0.193 379 E C 2.265 178.884 176.600 0.032 0.000 0.989 379 E CA 1.173 57.574 56.400 0.001 0.000 0.800 379 E CB -0.094 29.619 29.700 0.021 0.000 0.746 379 E HN 0.486 nan 8.360 nan 0.000 0.452 380 I N 0.931 121.515 120.570 0.023 0.000 2.226 380 I HA -0.285 3.921 4.170 0.061 0.000 0.245 380 I C 2.321 178.541 176.117 0.172 0.000 1.100 380 I CA 1.127 62.463 61.300 0.061 0.000 1.374 380 I CB -0.216 37.781 38.000 -0.004 0.000 1.057 380 I HN 0.109 nan 8.210 nan 0.000 0.413 381 I N 0.340 121.021 120.570 0.185 0.000 2.252 381 I HA -0.251 3.955 4.170 0.061 0.000 0.245 381 I C 2.609 178.805 176.117 0.132 0.000 1.102 381 I CA 2.008 63.447 61.300 0.231 0.000 1.385 381 I CB -0.505 37.605 38.000 0.184 0.000 1.064 381 I HN 0.379 nan 8.210 nan 0.000 0.414 382 T N -2.709 111.901 114.554 0.094 0.000 3.037 382 T HA 0.244 4.630 4.350 0.061 0.000 0.252 382 T C 1.678 176.423 174.700 0.074 0.000 1.073 382 T CA 0.518 62.667 62.100 0.082 0.000 1.091 382 T CB 0.439 69.345 68.868 0.064 0.000 0.935 382 T HN 0.483 nan 8.240 nan 0.000 0.488 383 G N 1.529 110.370 108.800 0.070 0.000 2.166 383 G HA2 -0.221 3.776 3.960 0.061 0.000 0.260 383 G HA3 -0.221 3.776 3.960 0.061 0.000 0.260 383 G C -0.065 174.864 174.900 0.048 0.000 0.986 383 G CA 0.515 45.651 45.100 0.060 0.000 0.683 383 G HN 0.657 nan 8.290 nan 0.000 0.527 384 L N 1.417 122.664 121.223 0.039 0.000 2.357 384 L HA 0.505 4.881 4.340 0.061 0.000 0.273 384 L C -1.473 175.404 176.870 0.011 0.000 1.080 384 L CA -2.379 52.478 54.840 0.028 0.000 0.803 384 L CB 1.285 43.358 42.059 0.023 0.000 1.174 384 L HN -0.072 nan 8.230 nan 0.000 0.443 385 P HA 0.087 nan 4.420 nan 0.000 0.274 385 P C 0.017 177.286 177.300 -0.051 0.000 1.237 385 P CA -0.406 62.697 63.100 0.006 0.000 0.793 385 P CB 1.068 32.780 31.700 0.021 0.000 0.977 386 A N 1.914 124.673 122.820 -0.100 0.000 2.019 386 A HA 0.003 4.360 4.320 0.061 0.000 0.219 386 A C 0.988 178.451 177.584 -0.201 0.000 1.164 386 A CA 1.494 53.364 52.037 -0.278 0.000 0.644 386 A CB -0.489 18.068 19.000 -0.739 0.000 0.805 386 A HN 0.451 nan 8.150 nan 0.000 0.449 387 V N -0.195 119.652 119.914 -0.111 0.000 2.888 387 V HA 0.599 4.756 4.120 0.061 0.000 0.309 387 V C -2.319 173.745 176.094 -0.050 0.000 1.114 387 V CA -0.719 61.533 62.300 -0.079 0.000 0.940 387 V CB 2.254 34.036 31.823 -0.068 0.000 1.021 387 V HN 0.301 nan 8.190 nan 0.000 0.426 388 D N 3.542 123.908 120.400 -0.057 0.000 2.365 388 D HA 0.216 4.893 4.640 0.061 0.000 0.235 388 D C 0.808 177.044 176.300 -0.107 0.000 1.368 388 D CA 0.139 54.107 54.000 -0.055 0.000 1.001 388 D CB 1.818 42.614 40.800 -0.007 0.000 1.364 388 D HN 0.810 nan 8.370 nan 0.000 0.577 389 E N 1.729 121.795 120.200 -0.223 0.000 2.331 389 E HA -0.200 4.186 4.350 0.061 0.000 0.199 389 E C 0.233 176.617 176.600 -0.361 0.000 1.008 389 E CA 1.109 57.316 56.400 -0.321 0.000 0.843 389 E CB -0.092 29.359 29.700 -0.414 0.000 0.761 389 E HN 0.424 nan 8.360 nan 0.000 0.507 390 H N 0.178 119.252 119.070 0.007 0.000 2.505 390 H HA 0.331 4.923 4.556 0.060 0.000 0.286 390 H C -0.058 175.276 175.328 0.010 0.000 1.072 390 H CA -0.171 55.882 56.048 0.008 0.000 1.141 390 H CB 0.118 29.885 29.762 0.009 0.000 1.550 390 H HN 0.085 nan 8.280 nan 0.000 0.547 391 R N 1.280 121.817 120.500 0.061 0.000 2.778 391 R HA 0.300 4.676 4.340 0.061 0.000 0.277 391 R C -1.046 175.274 176.300 0.034 0.000 0.977 391 R CA -0.636 55.495 56.100 0.052 0.000 0.950 391 R CB 1.797 32.121 30.300 0.040 0.000 1.165 391 R HN -0.010 nan 8.270 nan 0.000 0.474 392 E N 3.940 124.166 120.200 0.043 0.000 2.185 392 E HA 0.378 4.764 4.350 0.061 0.000 0.261 392 E C -2.365 174.268 176.600 0.055 0.000 0.879 392 E CA -2.190 54.232 56.400 0.037 0.000 0.756 392 E CB 1.338 31.059 29.700 0.035 0.000 1.152 392 E HN 0.385 nan 8.360 nan 0.000 0.416 393 P HA 0.175 nan 4.420 nan 0.000 0.277 393 P C 0.077 177.371 177.300 -0.010 0.000 1.240 393 P CA -0.251 62.852 63.100 0.006 0.000 0.798 393 P CB 1.235 32.928 31.700 -0.012 0.000 0.979 394 Q N 0.019 119.808 119.800 -0.019 0.000 2.119 394 Q HA -0.006 4.371 4.340 0.061 0.000 0.201 394 Q C 0.384 176.352 176.000 -0.053 0.000 0.972 394 Q CA 0.949 56.731 55.803 -0.035 0.000 0.847 394 Q CB -0.117 28.596 28.738 -0.042 0.000 0.903 394 Q HN 0.449 nan 8.270 nan 0.000 0.433 395 L N 1.355 122.544 121.223 -0.056 0.000 2.275 395 L HA 0.059 4.436 4.340 0.061 0.000 0.288 395 L C 0.898 177.709 176.870 -0.099 0.000 1.046 395 L CA -0.523 54.269 54.840 -0.080 0.000 0.805 395 L CB 0.963 42.984 42.059 -0.065 0.000 1.193 395 L HN 0.155 nan 8.230 nan 0.000 0.426 396 L N 4.602 125.745 121.223 -0.134 0.000 2.079 396 L HA -0.207 4.169 4.340 0.061 0.000 0.210 396 L C 2.100 178.873 176.870 -0.163 0.000 1.081 396 L CA 1.925 56.670 54.840 -0.157 0.000 0.752 396 L CB -0.381 41.576 42.059 -0.170 0.000 0.896 396 L HN 0.747 nan 8.230 nan 0.000 0.433 397 L N -3.213 117.925 121.223 -0.142 0.000 2.265 397 L HA -0.084 4.292 4.340 0.061 0.000 0.215 397 L C 1.704 178.523 176.870 -0.085 0.000 1.117 397 L CA 1.641 56.411 54.840 -0.118 0.000 0.782 397 L CB -1.406 40.612 42.059 -0.068 0.000 0.914 397 L HN 0.098 nan 8.230 nan 0.000 0.441 398 D N 0.794 121.147 120.400 -0.078 0.000 2.348 398 D HA -0.041 4.636 4.640 0.061 0.000 0.216 398 D C 2.264 178.518 176.300 -0.075 0.000 0.970 398 D CA 1.456 55.422 54.000 -0.056 0.000 0.889 398 D CB -0.046 40.730 40.800 -0.040 0.000 0.912 398 D HN 0.743 nan 8.370 nan 0.000 0.524 399 I N -1.223 119.257 120.570 -0.149 0.000 2.614 399 I HA -0.142 4.064 4.170 0.061 0.000 0.258 399 I C 2.081 178.139 176.117 -0.099 0.000 1.189 399 I CA 0.982 62.141 61.300 -0.236 0.000 1.462 399 I CB -0.143 37.470 38.000 -0.645 0.000 1.092 399 I HN -0.204 nan 8.210 nan 0.000 0.442 400 K N 1.307 121.688 120.400 -0.033 0.000 2.057 400 K HA -0.220 4.136 4.320 0.061 0.000 0.207 400 K C 1.923 178.551 176.600 0.047 0.000 1.049 400 K CA 1.999 58.321 56.287 0.058 0.000 0.931 400 K CB 0.023 32.517 32.500 -0.011 0.000 0.714 400 K HN 0.297 nan 8.250 nan 0.000 0.440 401 E N 0.808 121.013 120.200 0.009 0.000 2.152 401 E HA -0.112 4.275 4.350 0.061 0.000 0.192 401 E C 1.677 178.290 176.600 0.023 0.000 0.983 401 E CA 1.125 57.531 56.400 0.011 0.000 0.818 401 E CB 0.092 29.792 29.700 0.000 0.000 0.758 401 E HN 0.377 nan 8.360 nan 0.000 0.467 402 E N -0.106 120.110 120.200 0.028 0.000 2.150 402 E HA -0.129 4.258 4.350 0.061 0.000 0.193 402 E C 1.963 178.600 176.600 0.060 0.000 0.985 402 E CA 0.774 57.205 56.400 0.052 0.000 0.814 402 E CB -0.060 29.695 29.700 0.092 0.000 0.752 402 E HN 0.309 nan 8.360 nan 0.000 0.466 403 I N 0.956 121.561 120.570 0.059 0.000 2.333 403 I HA -0.183 4.023 4.170 0.061 0.000 0.246 403 I C 2.218 178.360 176.117 0.041 0.000 1.106 403 I CA 0.888 62.212 61.300 0.041 0.000 1.411 403 I CB -0.091 37.907 38.000 -0.002 0.000 1.082 403 I HN 0.033 nan 8.210 nan 0.000 0.420 404 E N 0.626 120.860 120.200 0.058 0.000 2.077 404 E HA -0.177 4.210 4.350 0.061 0.000 0.193 404 E C 0.378 176.995 176.600 0.028 0.000 0.989 404 E CA 0.857 57.285 56.400 0.047 0.000 0.800 404 E CB 0.004 29.727 29.700 0.037 0.000 0.746 404 E HN 0.431 nan 8.360 nan 0.000 0.452 405 D N 2.279 122.692 120.400 0.023 0.000 2.845 405 D HA -0.028 4.648 4.640 0.061 0.000 0.235 405 D C -0.238 176.071 176.300 0.015 0.000 1.158 405 D CA 0.083 54.093 54.000 0.016 0.000 0.990 405 D CB -0.017 40.791 40.800 0.014 0.000 1.094 405 D HN 0.300 nan 8.370 nan 0.000 0.486 406 E N 0.516 120.724 120.200 0.013 0.000 1.751 406 E HA -0.271 4.115 4.350 0.061 0.000 0.184 406 E C 0.312 176.913 176.600 0.002 0.000 1.214 406 E CA 0.583 56.986 56.400 0.006 0.000 0.729 406 E CB -0.651 29.049 29.700 0.001 0.000 1.072 406 E HN 0.587 nan 8.360 nan 0.000 0.466 407 E N 0.628 120.834 120.200 0.009 0.000 2.106 407 E HA -0.036 4.351 4.350 0.061 0.000 0.192 407 E C 0.572 177.170 176.600 -0.004 0.000 0.984 407 E CA 0.917 57.320 56.400 0.005 0.000 0.806 407 E CB 0.149 29.859 29.700 0.017 0.000 0.750 407 E HN 0.303 nan 8.360 nan 0.000 0.458 408 K N 0.352 120.759 120.400 0.012 0.000 2.395 408 K HA 0.340 4.697 4.320 0.061 0.000 0.245 408 K C -0.412 176.181 176.600 -0.011 0.000 1.017 408 K CA -0.510 55.776 56.287 -0.003 0.000 0.852 408 K CB 2.172 34.708 32.500 0.059 0.000 1.311 408 K HN -0.021 nan 8.250 nan 0.000 0.452 409 T N -2.227 112.300 114.554 -0.046 0.000 2.942 409 T HA 0.291 4.677 4.350 0.061 0.000 0.289 409 T C 1.061 175.713 174.700 -0.080 0.000 1.044 409 T CA -0.825 61.227 62.100 -0.079 0.000 1.023 409 T CB 1.051 69.864 68.868 -0.092 0.000 1.123 409 T HN 0.361 nan 8.240 nan 0.000 0.512 410 I N 0.555 121.001 120.570 -0.208 0.000 2.361 410 I HA -0.058 4.148 4.170 0.061 0.000 0.251 410 I C 2.148 178.196 176.117 -0.116 0.000 1.133 410 I CA 1.296 62.442 61.300 -0.255 0.000 1.413 410 I CB -0.987 36.679 38.000 -0.557 0.000 1.073 410 I HN 0.829 nan 8.210 nan 0.000 0.424 411 E N 0.864 120.987 120.200 -0.129 0.000 2.118 411 E HA -0.214 4.173 4.350 0.061 0.000 0.195 411 E C 1.820 178.349 176.600 -0.118 0.000 0.992 411 E CA 1.319 57.648 56.400 -0.118 0.000 0.804 411 E CB -0.156 29.477 29.700 -0.112 0.000 0.741 411 E HN 0.432 nan 8.360 nan 0.000 0.458 412 D N -1.022 119.289 120.400 -0.149 0.000 2.221 412 D HA -0.176 4.501 4.640 0.061 0.000 0.204 412 D C 1.028 177.140 176.300 -0.313 0.000 0.982 412 D CA 1.059 54.904 54.000 -0.259 0.000 0.857 412 D CB -0.026 40.547 40.800 -0.379 0.000 0.934 412 D HN 0.357 nan 8.370 nan 0.000 0.475 413 Y N 0.250 120.493 120.300 -0.095 0.000 2.449 413 Y HA 0.255 4.841 4.550 0.061 0.000 0.254 413 Y C 1.026 176.887 175.900 -0.066 0.000 1.140 413 Y CA -0.449 57.607 58.100 -0.073 0.000 1.272 413 Y CB 0.335 38.751 38.460 -0.074 0.000 1.114 413 Y HN -0.179 nan 8.280 nan 0.000 0.525 414 I N 1.300 121.889 120.570 0.032 0.000 2.752 414 I HA -0.129 4.078 4.170 0.061 0.000 0.289 414 I C 0.520 176.636 176.117 -0.002 0.000 1.197 414 I CA 0.159 61.448 61.300 -0.017 0.000 1.432 414 I CB 0.194 38.130 38.000 -0.107 0.000 1.359 414 I HN 0.059 nan 8.210 nan 0.000 0.571 415 D N 6.347 126.760 120.400 0.022 0.000 2.520 415 D HA -0.067 4.610 4.640 0.061 0.000 0.243 415 D C 0.884 177.188 176.300 0.007 0.000 1.160 415 D CA 0.536 54.556 54.000 0.033 0.000 0.877 415 D CB 0.766 41.605 40.800 0.066 0.000 1.150 415 D HN 0.417 nan 8.370 nan 0.000 0.494 416 K N 2.338 122.740 120.400 0.003 0.000 2.366 416 K HA -0.024 4.332 4.320 0.061 0.000 0.198 416 K C 0.866 177.468 176.600 0.003 0.000 1.044 416 K CA 0.563 56.845 56.287 -0.009 0.000 0.973 416 K CB 0.296 32.788 32.500 -0.013 0.000 0.767 416 K HN 0.297 nan 8.250 nan 0.000 0.475 417 K N 1.044 121.455 120.400 0.019 0.000 2.968 417 K HA 0.165 4.521 4.320 0.061 0.000 0.249 417 K C -0.231 176.391 176.600 0.037 0.000 1.062 417 K CA 0.295 56.597 56.287 0.026 0.000 1.215 417 K CB -0.086 32.432 32.500 0.031 0.000 1.097 417 K HN 0.099 nan 8.250 nan 0.000 0.462 418 M N 0.627 120.247 119.600 0.034 0.000 2.531 418 M HA 0.155 4.672 4.480 0.061 0.000 0.286 418 M C 0.114 176.428 176.300 0.024 0.000 1.232 418 M CA -0.744 54.587 55.300 0.051 0.000 0.877 418 M CB 1.875 34.530 32.600 0.091 0.000 1.726 418 M HN 0.006 nan 8.290 nan 0.000 0.463 419 N N 0.027 118.746 118.700 0.031 0.000 2.159 419 N HA -0.001 4.775 4.740 0.061 0.000 0.217 419 N C -0.232 175.288 175.510 0.018 0.000 1.223 419 N CA 0.009 53.066 53.050 0.012 0.000 0.896 419 N CB 0.313 38.805 38.487 0.009 0.000 1.064 419 N HN 0.721 nan 8.380 nan 0.000 0.518 420 D N -0.182 120.253 120.400 0.057 0.000 2.538 420 D HA 0.219 4.896 4.640 0.061 0.000 0.231 420 D C -0.490 175.866 176.300 0.094 0.000 1.229 420 D CA -0.538 53.515 54.000 0.089 0.000 0.828 420 D CB 0.026 40.907 40.800 0.135 0.000 1.035 420 D HN 0.216 nan 8.370 nan 0.000 0.495 421 A N 1.980 124.757 122.820 -0.072 0.000 2.621 421 A HA 0.298 4.654 4.320 0.061 0.000 0.329 421 A C 0.161 177.509 177.584 -0.393 0.000 1.458 421 A CA -0.763 51.002 52.037 -0.452 0.000 1.052 421 A CB -0.008 18.652 19.000 -0.567 0.000 1.142 421 A HN 0.289 nan 8.150 nan 0.000 0.523 422 D N 2.326 122.554 120.400 -0.286 0.000 2.382 422 D HA 0.064 4.741 4.640 0.061 0.000 0.245 422 D C 0.746 176.917 176.300 -0.215 0.000 1.120 422 D CA -0.037 53.864 54.000 -0.165 0.000 0.890 422 D CB 1.069 41.844 40.800 -0.042 0.000 1.201 422 D HN 0.202 nan 8.370 nan 0.000 0.433 423 S N 1.945 117.553 115.700 -0.152 0.000 2.380 423 S HA -0.197 4.310 4.470 0.061 0.000 0.229 423 S C 1.866 176.415 174.600 -0.085 0.000 1.043 423 S CA 1.866 59.986 58.200 -0.133 0.000 1.038 423 S CB -0.306 62.840 63.200 -0.089 0.000 0.872 423 S HN 0.682 nan 8.310 nan 0.000 0.456 424 T N 2.082 116.614 114.554 -0.037 0.000 2.674 424 T HA -0.115 4.271 4.350 0.061 0.000 0.265 424 T C 2.390 177.124 174.700 0.058 0.000 1.039 424 T CA 1.722 63.830 62.100 0.014 0.000 1.150 424 T CB -0.534 68.351 68.868 0.029 0.000 0.864 424 T HN 0.682 nan 8.240 nan 0.000 0.427 425 S N 1.166 116.926 115.700 0.100 0.000 2.402 425 S HA -0.049 4.457 4.470 0.061 0.000 0.229 425 S C 2.188 176.968 174.600 0.300 0.000 1.021 425 S CA 0.755 59.106 58.200 0.251 0.000 0.974 425 S CB -0.872 62.602 63.200 0.456 0.000 0.800 425 S HN 0.276 nan 8.310 nan 0.000 0.484 426 V N 2.358 122.274 119.914 0.004 0.000 2.343 426 V HA -0.176 3.981 4.120 0.061 0.000 0.247 426 V C 2.765 178.896 176.094 0.062 0.000 1.051 426 V CA 2.223 64.438 62.300 -0.142 0.000 1.036 426 V CB -0.868 30.655 31.823 -0.499 0.000 0.654 426 V HN 0.543 nan 8.190 nan 0.000 0.451 427 E N 0.100 120.323 120.200 0.038 0.000 2.077 427 E HA -0.173 4.214 4.350 0.061 0.000 0.193 427 E C 2.337 179.031 176.600 0.156 0.000 0.989 427 E CA 1.237 57.693 56.400 0.093 0.000 0.800 427 E CB -0.359 29.367 29.700 0.042 0.000 0.746 427 E HN 0.598 nan 8.360 nan 0.000 0.452 428 A N 1.230 124.134 122.820 0.140 0.000 1.908 428 A HA -0.236 4.121 4.320 0.061 0.000 0.218 428 A C 2.138 179.812 177.584 0.151 0.000 1.181 428 A CA 1.592 53.711 52.037 0.137 0.000 0.627 428 A CB -0.498 18.582 19.000 0.133 0.000 0.818 428 A HN 0.256 nan 8.150 nan 0.000 0.445 429 M N -2.175 117.554 119.600 0.215 0.000 2.132 429 M HA -0.137 4.380 4.480 0.061 0.000 0.263 429 M C 2.142 178.524 176.300 0.137 0.000 1.065 429 M CA 2.062 57.478 55.300 0.194 0.000 1.122 429 M CB -0.285 32.506 32.600 0.318 0.000 1.365 429 M HN 0.559 nan 8.290 nan 0.000 0.411 430 Y N 0.083 120.422 120.300 0.065 0.000 2.207 430 Y HA -0.264 4.323 4.550 0.061 0.000 0.287 430 Y C 2.670 178.573 175.900 0.006 0.000 1.156 430 Y CA 2.119 60.229 58.100 0.017 0.000 1.182 430 Y CB -0.557 37.907 38.460 0.006 0.000 0.979 430 Y HN 0.356 nan 8.280 nan 0.000 0.521 431 S N -0.979 114.734 115.700 0.022 0.000 2.368 431 S HA -0.167 4.339 4.470 0.061 0.000 0.225 431 S C 2.020 176.561 174.600 -0.098 0.000 1.030 431 S CA 1.538 59.711 58.200 -0.044 0.000 0.999 431 S CB -0.810 62.423 63.200 0.055 0.000 0.844 431 S HN 0.310 nan 8.310 nan 0.000 0.459 432 V N 2.239 122.122 119.914 -0.052 0.000 2.261 432 V HA -0.133 4.023 4.120 0.061 0.000 0.246 432 V C 2.949 178.976 176.094 -0.112 0.000 1.047 432 V CA 1.806 64.084 62.300 -0.037 0.000 1.015 432 V CB -1.514 30.320 31.823 0.018 0.000 0.642 432 V HN 0.623 nan 8.190 nan 0.000 0.446 433 A N -0.551 122.151 122.820 -0.197 0.000 1.917 433 A HA -0.286 4.071 4.320 0.061 0.000 0.219 433 A C 2.573 179.945 177.584 -0.353 0.000 1.182 433 A CA 2.528 54.394 52.037 -0.286 0.000 0.633 433 A CB -0.893 17.923 19.000 -0.306 0.000 0.819 433 A HN 0.494 nan 8.150 nan 0.000 0.448 434 S N -0.983 114.421 115.700 -0.493 0.000 2.368 434 S HA -0.219 4.287 4.470 0.061 0.000 0.224 434 S C 2.166 176.652 174.600 -0.190 0.000 1.029 434 S CA 1.687 59.630 58.200 -0.429 0.000 0.988 434 S CB -0.363 62.514 63.200 -0.539 0.000 0.838 434 S HN 0.682 nan 8.310 nan 0.000 0.462 435 Q N -0.270 119.460 119.800 -0.117 0.000 2.084 435 Q HA -0.108 4.268 4.340 0.061 0.000 0.202 435 Q C 2.533 178.545 176.000 0.021 0.000 0.978 435 Q CA 1.779 57.578 55.803 -0.006 0.000 0.844 435 Q CB -0.443 28.300 28.738 0.008 0.000 0.898 435 Q HN 0.613 nan 8.270 nan 0.000 0.426 436 C N 0.310 119.592 119.300 -0.030 0.000 2.411 436 C HA -0.114 4.383 4.460 0.061 0.000 0.279 436 C C 2.057 177.010 174.990 -0.062 0.000 1.288 436 C CA 0.625 59.638 59.018 -0.009 0.000 1.764 436 C CB -0.732 26.989 27.740 -0.031 0.000 1.974 436 C HN 0.446 nan 8.230 nan 0.000 0.498 437 L N -0.368 120.747 121.223 -0.180 0.000 2.629 437 L HA 0.117 4.493 4.340 0.061 0.000 0.230 437 L C 0.974 177.876 176.870 0.053 0.000 1.151 437 L CA -0.131 54.511 54.840 -0.331 0.000 0.924 437 L CB -0.731 41.072 42.059 -0.427 0.000 1.137 437 L HN 0.476 nan 8.230 nan 0.000 0.457 438 H N 1.197 120.303 119.070 0.060 0.000 3.070 438 H HA -0.091 4.502 4.556 0.061 0.000 0.313 438 H C 0.917 176.358 175.328 0.189 0.000 0.997 438 H CA 0.544 56.652 56.048 0.099 0.000 1.438 438 H CB 1.112 30.911 29.762 0.061 0.000 1.455 438 H HN 0.166 nan 8.280 nan 0.000 0.575 439 E N 3.045 123.395 120.200 0.250 0.000 2.153 439 E HA -0.107 4.280 4.350 0.061 0.000 0.194 439 E C -0.083 176.644 176.600 0.212 0.000 0.988 439 E CA 1.077 57.601 56.400 0.208 0.000 0.811 439 E CB 0.257 30.008 29.700 0.085 0.000 0.746 439 E HN 0.301 nan 8.360 nan 0.000 0.466 440 K N 0.894 121.524 120.400 0.383 0.000 2.248 440 K HA 0.057 4.413 4.320 0.061 0.000 0.281 440 K C 0.708 177.346 176.600 0.065 0.000 1.054 440 K CA -0.069 56.315 56.287 0.161 0.000 0.903 440 K CB 1.104 33.667 32.500 0.104 0.000 1.077 440 K HN 0.163 nan 8.250 nan 0.000 0.474 441 K N 1.607 122.030 120.400 0.037 0.000 2.152 441 K HA -0.189 4.168 4.320 0.061 0.000 0.206 441 K C 0.569 177.164 176.600 -0.007 0.000 1.048 441 K CA 1.727 58.031 56.287 0.028 0.000 0.933 441 K CB -0.085 32.422 32.500 0.013 0.000 0.721 441 K HN 0.422 nan 8.250 nan 0.000 0.447 442 N N 0.164 118.838 118.700 -0.042 0.000 2.467 442 N HA 0.010 4.786 4.740 0.061 0.000 0.184 442 N C 0.899 176.346 175.510 -0.104 0.000 1.106 442 N CA 0.101 53.116 53.050 -0.058 0.000 0.892 442 N CB 0.267 38.725 38.487 -0.049 0.000 0.969 442 N HN 0.127 nan 8.380 nan 0.000 0.454 443 K N 0.769 121.049 120.400 -0.200 0.000 2.367 443 K HA 0.146 4.502 4.320 0.061 0.000 0.194 443 K C 0.250 176.742 176.600 -0.179 0.000 1.027 443 K CA 0.092 56.188 56.287 -0.319 0.000 1.075 443 K CB 0.449 32.428 32.500 -0.869 0.000 0.845 443 K HN 0.192 nan 8.250 nan 0.000 0.529 444 R N 2.199 122.660 120.500 -0.064 0.000 2.539 444 R HA 0.136 4.512 4.340 0.061 0.000 0.275 444 R C -2.118 174.197 176.300 0.024 0.000 1.077 444 R CA -1.410 54.709 56.100 0.032 0.000 1.097 444 R CB -0.072 30.282 30.300 0.091 0.000 1.018 444 R HN -0.016 nan 8.270 nan 0.000 0.483 445 P HA -0.004 nan 4.420 nan 0.000 0.272 445 P C -1.046 176.286 177.300 0.054 0.000 1.223 445 P CA -0.363 62.761 63.100 0.040 0.000 0.784 445 P CB 0.545 32.273 31.700 0.046 0.000 0.923 446 D N 1.075 121.502 120.400 0.044 0.000 2.398 446 D HA -0.005 4.672 4.640 0.061 0.000 0.247 446 D C 1.137 177.476 176.300 0.066 0.000 1.227 446 D CA -0.567 53.469 54.000 0.060 0.000 0.980 446 D CB 0.255 41.079 40.800 0.040 0.000 1.106 446 D HN 0.144 nan 8.370 nan 0.000 0.493 447 I N -0.495 120.128 120.570 0.089 0.000 2.361 447 I HA -0.189 4.018 4.170 0.061 0.000 0.251 447 I C 2.043 178.154 176.117 -0.010 0.000 1.133 447 I CA 1.505 62.815 61.300 0.016 0.000 1.413 447 I CB -0.410 37.562 38.000 -0.047 0.000 1.073 447 I HN 0.400 nan 8.210 nan 0.000 0.424 448 K N 0.785 121.190 120.400 0.009 0.000 2.026 448 K HA -0.244 4.113 4.320 0.061 0.000 0.208 448 K C 2.176 178.783 176.600 0.011 0.000 1.048 448 K CA 1.618 57.907 56.287 0.003 0.000 0.929 448 K CB -0.288 32.215 32.500 0.006 0.000 0.713 448 K HN 0.073 nan 8.250 nan 0.000 0.439 449 K N 0.065 120.478 120.400 0.021 0.000 2.057 449 K HA -0.041 4.316 4.320 0.061 0.000 0.207 449 K C 1.753 178.375 176.600 0.035 0.000 1.049 449 K CA 1.410 57.713 56.287 0.027 0.000 0.931 449 K CB -0.501 32.017 32.500 0.029 0.000 0.714 449 K HN 0.033 nan 8.250 nan 0.000 0.440 450 V N 1.010 120.949 119.914 0.042 0.000 2.295 450 V HA -0.269 3.888 4.120 0.061 0.000 0.246 450 V C 2.582 178.709 176.094 0.055 0.000 1.049 450 V CA 2.224 64.565 62.300 0.068 0.000 1.024 450 V CB -0.547 31.332 31.823 0.094 0.000 0.648 450 V HN 0.504 nan 8.190 nan 0.000 0.447 451 Q N -0.530 119.278 119.800 0.014 0.000 2.061 451 Q HA -0.298 4.079 4.340 0.061 0.000 0.204 451 Q C 2.387 178.400 176.000 0.022 0.000 0.984 451 Q CA 2.241 58.047 55.803 0.004 0.000 0.846 451 Q CB -0.112 28.616 28.738 -0.017 0.000 0.902 451 Q HN 0.696 nan 8.270 nan 0.000 0.421 452 Q N -0.143 119.671 119.800 0.023 0.000 2.050 452 Q HA -0.161 4.215 4.340 0.061 0.000 0.202 452 Q C 2.238 178.258 176.000 0.034 0.000 0.980 452 Q CA 1.416 57.235 55.803 0.026 0.000 0.840 452 Q CB -0.092 28.661 28.738 0.024 0.000 0.898 452 Q HN 0.414 nan 8.270 nan 0.000 0.424 453 L N 0.257 121.505 121.223 0.041 0.000 2.083 453 L HA -0.202 4.175 4.340 0.061 0.000 0.209 453 L C 2.230 179.133 176.870 0.054 0.000 1.083 453 L CA 0.892 55.761 54.840 0.048 0.000 0.752 453 L CB -0.308 41.781 42.059 0.051 0.000 0.899 453 L HN 0.260 nan 8.230 nan 0.000 0.433 454 L N -1.114 120.144 121.223 0.057 0.000 2.217 454 L HA -0.158 4.218 4.340 0.061 0.000 0.211 454 L C 2.754 179.644 176.870 0.035 0.000 1.107 454 L CA 0.611 55.482 54.840 0.052 0.000 0.783 454 L CB -0.426 41.672 42.059 0.066 0.000 0.919 454 L HN 0.322 nan 8.230 nan 0.000 0.442 455 Q N 0.305 120.124 119.800 0.032 0.000 2.046 455 Q HA -0.195 4.181 4.340 0.061 0.000 0.200 455 Q C 2.030 178.051 176.000 0.034 0.000 0.975 455 Q CA 1.498 57.318 55.803 0.027 0.000 0.836 455 Q CB -0.113 28.640 28.738 0.025 0.000 0.896 455 Q HN 0.586 nan 8.270 nan 0.000 0.428 456 E N 0.408 120.632 120.200 0.040 0.000 2.204 456 E HA -0.113 4.274 4.350 0.061 0.000 0.194 456 E C 1.930 178.563 176.600 0.056 0.000 0.989 456 E CA 0.513 56.940 56.400 0.044 0.000 0.824 456 E CB -0.175 29.550 29.700 0.042 0.000 0.756 456 E HN 0.291 nan 8.360 nan 0.000 0.477 457 M N 0.999 120.638 119.600 0.065 0.000 2.213 457 M HA -0.084 4.433 4.480 0.061 0.000 0.263 457 M C 0.720 177.075 176.300 0.092 0.000 1.062 457 M CA 1.131 56.485 55.300 0.090 0.000 1.105 457 M CB 0.049 32.711 32.600 0.103 0.000 1.385 457 M HN -0.108 nan 8.290 nan 0.000 0.417 458 T N 0.000 114.592 114.554 0.063 0.000 3.816 458 T HA 0.000 4.387 4.350 0.061 0.000 0.228 458 T CA 0.000 62.135 62.100 0.058 0.000 1.349 458 T CB 0.000 68.885 68.868 0.028 0.000 0.612 458 T HN 0.000 nan 8.240 nan 0.000 0.658