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 1upm_1_P DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.510 122.346 119.800 0.061 0.000 2.282 2 Q HA 0.729 5.069 4.340 -0.000 0.000 0.260 2 Q C -1.387 174.680 176.000 0.111 0.000 0.964 2 Q CA -0.690 55.162 55.803 0.081 0.000 0.880 2 Q CB 2.391 31.190 28.738 0.102 0.000 1.286 2 Q HN 0.624 nan 8.270 nan 0.000 0.445 3 V N 3.865 123.838 119.914 0.099 0.000 2.383 3 V HA 0.146 4.265 4.120 -0.000 0.000 0.275 3 V C -0.430 175.766 176.094 0.169 0.000 1.036 3 V CA -0.660 61.710 62.300 0.116 0.000 0.889 3 V CB 0.851 32.712 31.823 0.063 0.000 0.985 3 V HN 0.781 nan 8.190 nan 0.000 0.459 4 W N 7.701 129.008 121.300 0.011 0.000 2.469 4 W HA 0.210 4.870 4.660 -0.000 0.000 0.321 4 W C -2.035 174.490 176.519 0.009 0.000 1.415 4 W CA -1.420 55.935 57.345 0.017 0.000 1.308 4 W CB 0.968 30.444 29.460 0.028 0.000 1.368 4 W HN 0.480 nan 8.180 nan 0.000 0.546 5 P HA -0.041 nan 4.420 nan 0.000 0.271 5 P C 0.192 177.308 177.300 -0.307 0.000 1.233 5 P CA 0.220 63.100 63.100 -0.367 0.000 0.795 5 P CB 1.020 32.449 31.700 -0.453 0.000 0.936 6 I N -1.140 119.321 120.570 -0.181 0.000 4.530 6 I HA 0.178 4.348 4.170 -0.000 0.000 0.318 6 I C 0.076 176.131 176.117 -0.104 0.000 1.257 6 I CA 0.380 61.621 61.300 -0.097 0.000 1.301 6 I CB 0.402 38.371 38.000 -0.052 0.000 1.297 6 I HN 0.109 nan 8.210 nan 0.000 0.451 7 L N 1.126 122.277 121.223 -0.120 0.000 2.309 7 L HA 0.377 4.717 4.340 -0.000 0.000 0.282 7 L C -0.148 176.652 176.870 -0.117 0.000 1.036 7 L CA -0.574 54.205 54.840 -0.101 0.000 0.806 7 L CB 0.976 42.985 42.059 -0.083 0.000 1.220 7 L HN 0.222 nan 8.230 nan 0.000 0.429 8 N N 2.663 121.301 118.700 -0.102 0.000 2.705 8 N HA -0.192 4.548 4.740 -0.000 0.000 0.255 8 N C -0.344 175.102 175.510 -0.107 0.000 1.008 8 N CA 0.108 53.100 53.050 -0.096 0.000 0.742 8 N CB -0.515 37.915 38.487 -0.095 0.000 0.906 8 N HN 0.442 nan 8.380 nan 0.000 0.541 9 L N -0.477 120.668 121.223 -0.130 0.000 3.209 9 L HA 0.185 4.525 4.340 -0.000 0.000 0.279 9 L C 0.254 177.037 176.870 -0.145 0.000 1.301 9 L CA -0.144 54.610 54.840 -0.143 0.000 1.004 9 L CB 0.150 42.086 42.059 -0.205 0.000 1.402 9 L HN 0.140 nan 8.230 nan 0.000 0.577 10 K N 1.480 121.766 120.400 -0.190 0.000 2.436 10 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 10 K C 0.143 176.513 176.600 -0.383 0.000 0.999 10 K CA 0.056 56.110 56.287 -0.388 0.000 0.980 10 K CB 1.224 33.347 32.500 -0.629 0.000 0.919 10 K HN 0.029 nan 8.250 nan 0.000 0.484 11 K N 1.727 121.864 120.400 -0.439 0.000 2.352 11 K HA 0.357 4.677 4.320 -0.000 0.000 0.240 11 K C -0.218 176.126 176.600 -0.427 0.000 1.017 11 K CA -0.683 55.394 56.287 -0.350 0.000 0.851 11 K CB 1.035 33.429 32.500 -0.176 0.000 1.261 11 K HN 0.450 nan 8.250 nan 0.000 0.451 12 Y N 0.602 120.986 120.300 0.140 0.000 2.712 12 Y HA 0.137 4.687 4.550 -0.000 0.000 0.250 12 Y C 0.132 176.087 175.900 0.092 0.000 1.101 12 Y CA -0.410 57.772 58.100 0.136 0.000 1.118 12 Y CB 0.569 39.117 38.460 0.147 0.000 1.203 12 Y HN 0.550 nan 8.280 nan 0.000 0.587 13 E N -0.853 119.453 120.200 0.177 0.000 3.582 13 E HA -0.207 4.143 4.350 -0.000 0.000 0.231 13 E C -0.193 176.508 176.600 0.168 0.000 1.450 13 E CA 1.141 57.620 56.400 0.131 0.000 2.201 13 E CB -0.930 28.796 29.700 0.044 0.000 2.094 13 E HN 0.275 nan 8.360 nan 0.000 0.494 14 T N 1.838 116.463 114.554 0.120 0.000 2.866 14 T HA 0.250 4.600 4.350 -0.000 0.000 0.293 14 T C 1.452 176.242 174.700 0.149 0.000 1.005 14 T CA 1.287 63.456 62.100 0.116 0.000 1.162 14 T CB -0.268 68.651 68.868 0.085 0.000 0.968 14 T HN 0.431 nan 8.240 nan 0.000 0.530 15 L N 1.540 122.841 121.223 0.130 0.000 3.853 15 L HA -0.251 4.089 4.340 -0.000 0.000 0.416 15 L C 1.937 178.902 176.870 0.159 0.000 0.766 15 L CA 0.923 55.825 54.840 0.104 0.000 2.383 15 L CB -2.187 39.888 42.059 0.026 0.000 1.276 15 L HN 0.748 nan 8.230 nan 0.000 0.597 16 S N -1.639 114.195 115.700 0.224 0.000 2.562 16 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 16 S C 1.202 175.857 174.600 0.092 0.000 0.975 16 S CA 0.617 58.937 58.200 0.201 0.000 0.918 16 S CB -0.264 63.104 63.200 0.281 0.000 0.772 16 S HN 0.545 nan 8.310 nan 0.000 0.531 17 Y N 1.722 122.096 120.300 0.123 0.000 2.490 17 Y HA 0.449 4.999 4.550 -0.000 0.000 0.281 17 Y C 0.845 176.803 175.900 0.095 0.000 1.174 17 Y CA -0.398 57.773 58.100 0.118 0.000 1.295 17 Y CB -0.224 38.277 38.460 0.068 0.000 1.062 17 Y HN 0.227 nan 8.280 nan 0.000 0.522 18 L N 0.363 121.690 121.223 0.174 0.000 2.431 18 L HA 0.367 4.707 4.340 -0.000 0.000 0.260 18 L C -1.869 175.054 176.870 0.087 0.000 1.098 18 L CA -2.335 52.572 54.840 0.111 0.000 0.800 18 L CB 0.084 42.184 42.059 0.068 0.000 1.210 18 L HN -0.116 nan 8.230 nan 0.000 0.465 19 P HA 0.132 nan 4.420 nan 0.000 0.269 19 P C -2.497 174.829 177.300 0.044 0.000 1.217 19 P CA -0.847 62.285 63.100 0.052 0.000 0.783 19 P CB -0.528 31.196 31.700 0.041 0.000 0.898 20 P HA 0.033 nan 4.420 nan 0.000 0.262 20 P C -0.313 177.005 177.300 0.029 0.000 1.182 20 P CA 0.259 63.381 63.100 0.037 0.000 0.761 20 P CB 0.146 31.865 31.700 0.031 0.000 0.795 21 L N 2.520 123.761 121.223 0.030 0.000 2.559 21 L HA 0.048 4.388 4.340 -0.000 0.000 0.274 21 L C 1.527 178.413 176.870 0.026 0.000 1.205 21 L CA -0.011 54.840 54.840 0.018 0.000 0.907 21 L CB -0.510 41.559 42.059 0.016 0.000 1.153 21 L HN 0.494 nan 8.230 nan 0.000 0.490 22 T N -1.555 113.009 114.554 0.017 0.000 2.766 22 T HA 0.076 4.426 4.350 -0.000 0.000 0.295 22 T C 1.448 176.164 174.700 0.027 0.000 1.024 22 T CA -0.178 61.934 62.100 0.020 0.000 1.018 22 T CB 1.020 69.896 68.868 0.013 0.000 1.002 22 T HN 0.773 nan 8.240 nan 0.000 0.532 23 T N -1.159 113.413 114.554 0.029 0.000 2.788 23 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 23 T C 1.436 176.154 174.700 0.030 0.000 1.044 23 T CA 1.421 63.541 62.100 0.035 0.000 1.139 23 T CB -0.648 68.238 68.868 0.031 0.000 0.867 23 T HN 0.651 nan 8.240 nan 0.000 0.454 24 D N 1.502 121.914 120.400 0.020 0.000 2.117 24 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 24 D C 2.438 178.743 176.300 0.008 0.000 0.987 24 D CA 1.178 55.187 54.000 0.015 0.000 0.829 24 D CB -0.193 40.613 40.800 0.010 0.000 0.961 24 D HN 0.590 nan 8.370 nan 0.000 0.460 25 Q N 0.049 119.848 119.800 -0.001 0.000 2.079 25 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 25 Q C 2.271 178.249 176.000 -0.037 0.000 0.974 25 Q CA 0.516 56.304 55.803 -0.026 0.000 0.840 25 Q CB -0.082 28.637 28.738 -0.033 0.000 0.898 25 Q HN 0.164 nan 8.270 nan 0.000 0.430 26 L N 0.980 122.203 121.223 -0.001 0.000 1.989 26 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 26 L C 2.221 179.133 176.870 0.070 0.000 1.071 26 L CA 2.233 57.098 54.840 0.043 0.000 0.749 26 L CB -0.965 41.158 42.059 0.107 0.000 0.890 26 L HN 0.141 nan 8.230 nan 0.000 0.431 27 A N -0.351 122.505 122.820 0.060 0.000 1.927 27 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 27 A C 2.432 180.053 177.584 0.061 0.000 1.185 27 A CA 2.192 54.267 52.037 0.064 0.000 0.639 27 A CB -0.644 18.383 19.000 0.046 0.000 0.820 27 A HN 0.575 nan 8.150 nan 0.000 0.451 28 R N -1.221 119.299 120.500 0.033 0.000 2.115 28 R HA -0.069 4.271 4.340 -0.000 0.000 0.226 28 R C 2.277 178.611 176.300 0.057 0.000 1.100 28 R CA 1.078 57.199 56.100 0.034 0.000 0.980 28 R CB -0.197 30.103 30.300 0.000 0.000 0.875 28 R HN 0.540 nan 8.270 nan 0.000 0.445 29 Q N 0.297 120.104 119.800 0.013 0.000 2.079 29 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 29 Q C 2.317 178.457 176.000 0.233 0.000 0.974 29 Q CA 1.173 56.996 55.803 0.034 0.000 0.840 29 Q CB -0.301 28.233 28.738 -0.340 0.000 0.898 29 Q HN 0.184 nan 8.270 nan 0.000 0.430 30 V N 2.024 122.072 119.914 0.224 0.000 2.295 30 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 30 V C 1.830 178.019 176.094 0.160 0.000 1.049 30 V CA 2.010 64.441 62.300 0.219 0.000 1.024 30 V CB -0.641 31.288 31.823 0.177 0.000 0.648 30 V HN 0.245 nan 8.190 nan 0.000 0.447 31 D N -0.746 119.731 120.400 0.128 0.000 2.133 31 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 31 D C 1.971 178.336 176.300 0.107 0.000 0.997 31 D CA 1.897 55.954 54.000 0.095 0.000 0.840 31 D CB -0.369 40.478 40.800 0.078 0.000 0.947 31 D HN 0.606 nan 8.370 nan 0.000 0.452 32 Y N 1.688 122.007 120.300 0.031 0.000 2.165 32 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 32 Y C 2.082 177.997 175.900 0.025 0.000 1.155 32 Y CA 1.062 59.174 58.100 0.019 0.000 1.164 32 Y CB -0.416 38.072 38.460 0.047 0.000 0.978 32 Y HN -0.026 nan 8.280 nan 0.000 0.513 33 L N 0.427 121.665 121.223 0.026 0.000 2.027 33 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 33 L C 2.008 178.835 176.870 -0.073 0.000 1.074 33 L CA 1.841 56.710 54.840 0.049 0.000 0.745 33 L CB -1.379 40.838 42.059 0.264 0.000 0.898 33 L HN 0.360 nan 8.230 nan 0.000 0.433 34 L N 0.117 121.327 121.223 -0.021 0.000 2.083 34 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 34 L C 2.295 179.079 176.870 -0.142 0.000 1.083 34 L CA 1.115 55.927 54.840 -0.047 0.000 0.752 34 L CB -0.836 41.228 42.059 0.008 0.000 0.899 34 L HN 0.377 nan 8.230 nan 0.000 0.433 35 N N 0.104 118.699 118.700 -0.174 0.000 2.309 35 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 35 N C 1.248 176.542 175.510 -0.360 0.000 1.018 35 N CA 0.907 53.837 53.050 -0.200 0.000 0.876 35 N CB -0.325 38.088 38.487 -0.124 0.000 0.972 35 N HN 0.411 nan 8.380 nan 0.000 0.434 36 N N 1.053 119.359 118.700 -0.655 0.000 2.398 36 N HA 0.040 4.780 4.740 -0.000 0.000 0.188 36 N C -0.399 174.573 175.510 -0.896 0.000 1.122 36 N CA 0.138 52.578 53.050 -1.017 0.000 0.866 36 N CB 0.402 37.636 38.487 -2.088 0.000 0.970 36 N HN 0.182 nan 8.380 nan 0.000 0.462 37 K N 0.030 120.144 120.400 -0.476 0.000 3.161 37 K HA -0.129 4.191 4.320 -0.000 0.000 0.270 37 K C -1.002 175.563 176.600 -0.060 0.000 1.115 37 K CA 0.456 56.618 56.287 -0.209 0.000 0.789 37 K CB -1.111 31.302 32.500 -0.146 0.000 1.256 37 K HN 0.236 nan 8.250 nan 0.000 0.492 38 W N 0.336 121.629 121.300 -0.011 0.000 2.448 38 W HA 0.396 5.056 4.660 -0.000 0.000 0.339 38 W C 0.583 177.131 176.519 0.048 0.000 1.124 38 W CA -1.026 56.332 57.345 0.022 0.000 1.262 38 W CB 0.667 30.115 29.460 -0.019 0.000 1.251 38 W HN -0.228 nan 8.180 nan 0.000 0.597 39 V N 5.085 125.199 119.914 0.334 0.000 2.432 39 V HA 0.156 4.276 4.120 -0.000 0.000 0.271 39 V C -1.743 174.455 176.094 0.175 0.000 1.046 39 V CA -1.736 60.684 62.300 0.201 0.000 0.945 39 V CB 0.632 32.541 31.823 0.144 0.000 0.992 39 V HN 0.198 nan 8.190 nan 0.000 0.471 40 P HA 0.342 nan 4.420 nan 0.000 0.278 40 P C -0.697 176.634 177.300 0.051 0.000 1.238 40 P CA -0.341 62.798 63.100 0.065 0.000 0.794 40 P CB 1.282 33.022 31.700 0.067 0.000 0.955 41 C N 3.610 122.929 119.300 0.033 0.000 2.985 41 C HA 0.623 5.083 4.460 -0.000 0.000 0.314 41 C C -1.213 173.814 174.990 0.061 0.000 1.215 41 C CA -0.491 58.579 59.018 0.086 0.000 1.414 41 C CB 0.624 28.488 27.740 0.207 0.000 1.842 41 C HN 0.412 nan 8.230 nan 0.000 0.477 42 L N 3.775 125.090 121.223 0.154 0.000 2.334 42 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 42 L C 0.060 177.084 176.870 0.257 0.000 1.036 42 L CA 0.415 55.347 54.840 0.154 0.000 0.807 42 L CB 1.430 43.572 42.059 0.139 0.000 1.231 42 L HN 0.667 nan 8.230 nan 0.000 0.438 43 E N 1.939 122.286 120.200 0.245 0.000 2.314 43 E HA 0.593 4.943 4.350 -0.000 0.000 0.272 43 E C -1.593 175.278 176.600 0.451 0.000 0.884 43 E CA -0.590 55.995 56.400 0.309 0.000 0.753 43 E CB 2.619 32.450 29.700 0.219 0.000 1.213 43 E HN 0.356 nan 8.360 nan 0.000 0.432 44 F N -0.028 120.053 119.950 0.219 0.000 2.629 44 F HA 0.843 5.370 4.527 -0.000 0.000 0.316 44 F C -0.993 174.640 175.800 -0.277 0.000 1.081 44 F CA -1.045 56.944 58.000 -0.019 0.000 0.954 44 F CB 1.778 40.664 39.000 -0.191 0.000 1.337 44 F HN 0.281 nan 8.300 nan 0.000 0.474 45 E N -0.286 119.636 120.200 -0.464 0.000 2.397 45 E HA 0.347 4.697 4.350 -0.000 0.000 0.293 45 E C -0.692 175.705 176.600 -0.338 0.000 0.930 45 E CA -0.057 55.924 56.400 -0.698 0.000 0.793 45 E CB 1.671 30.376 29.700 -1.658 0.000 1.259 45 E HN 0.793 nan 8.360 nan 0.000 0.406 46 T N 0.462 114.914 114.554 -0.170 0.000 3.000 46 T HA 0.208 4.558 4.350 -0.000 0.000 0.248 46 T C 0.624 175.273 174.700 -0.086 0.000 1.034 46 T CA 0.335 62.398 62.100 -0.062 0.000 1.060 46 T CB 0.120 69.017 68.868 0.049 0.000 0.983 46 T HN 0.261 nan 8.240 nan 0.000 0.482 47 D N 0.956 121.277 120.400 -0.133 0.000 2.566 47 D HA 0.146 4.786 4.640 -0.000 0.000 0.253 47 D C -0.002 176.086 176.300 -0.353 0.000 0.992 47 D CA 0.742 54.618 54.000 -0.207 0.000 0.940 47 D CB 0.095 40.788 40.800 -0.177 0.000 1.095 47 D HN 0.478 nan 8.370 nan 0.000 0.480 48 H N -0.384 118.630 119.070 -0.094 0.000 2.539 48 H HA 0.416 4.972 4.556 -0.000 0.000 0.247 48 H C 1.232 176.465 175.328 -0.159 0.000 1.363 48 H CA -0.299 55.701 56.048 -0.079 0.000 1.371 48 H CB 1.302 31.082 29.762 0.030 0.000 1.438 48 H HN 0.029 nan 8.280 nan 0.000 0.523 49 G N 2.045 110.680 108.800 -0.275 0.000 2.432 49 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.219 49 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.219 49 G C 0.062 174.370 174.900 -0.987 0.000 1.135 49 G CA 0.640 45.215 45.100 -0.876 0.000 0.767 49 G HN 0.275 nan 8.290 nan 0.000 0.550 50 F N -1.924 118.065 119.950 0.065 0.000 2.598 50 F HA 0.598 5.125 4.527 -0.000 0.000 0.327 50 F C 0.216 176.158 175.800 0.237 0.000 1.057 50 F CA -1.330 56.728 58.000 0.098 0.000 0.957 50 F CB 1.552 40.567 39.000 0.025 0.000 1.278 50 F HN -0.215 nan 8.300 nan 0.000 0.484 51 V N 2.078 122.204 119.914 0.354 0.000 2.811 51 V HA 0.261 4.381 4.120 -0.000 0.000 0.302 51 V C -0.877 175.435 176.094 0.364 0.000 1.063 51 V CA 0.124 62.578 62.300 0.257 0.000 1.088 51 V CB 0.838 32.683 31.823 0.037 0.000 0.982 51 V HN 0.706 nan 8.190 nan 0.000 0.485 52 Y N 3.066 123.442 120.300 0.127 0.000 2.744 52 Y HA 0.727 5.277 4.550 -0.000 0.000 0.330 52 Y C -0.618 175.371 175.900 0.148 0.000 1.263 52 Y CA -1.894 56.276 58.100 0.118 0.000 1.065 52 Y CB 1.426 39.921 38.460 0.058 0.000 1.306 52 Y HN 0.348 nan 8.280 nan 0.000 0.459 53 R N 1.211 121.808 120.500 0.161 0.000 2.547 53 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 53 R C 0.067 176.412 176.300 0.075 0.000 1.630 53 R CA -0.245 55.904 56.100 0.081 0.000 1.470 53 R CB 1.226 31.580 30.300 0.090 0.000 1.178 53 R HN 0.979 nan 8.270 nan 0.000 0.591 54 E N 0.353 120.559 120.200 0.010 0.000 2.099 54 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 54 E C 0.493 176.923 176.600 -0.284 0.000 0.962 54 E CA 0.866 57.184 56.400 -0.136 0.000 0.826 54 E CB 0.335 29.902 29.700 -0.221 0.000 0.788 54 E HN 0.607 nan 8.360 nan 0.000 0.461 55 H N -1.446 117.680 119.070 0.093 0.000 2.563 55 H HA 0.294 4.850 4.556 -0.000 0.000 0.264 55 H C 0.307 175.574 175.328 -0.101 0.000 0.957 55 H CA 0.639 56.698 56.048 0.019 0.000 1.173 55 H CB 0.518 30.312 29.762 0.053 0.000 1.420 55 H HN 0.062 nan 8.280 nan 0.000 0.551 56 H N -1.116 117.764 119.070 -0.316 0.000 2.967 56 H HA 0.210 4.766 4.556 -0.000 0.000 0.318 56 H C -0.545 174.612 175.328 -0.286 0.000 1.375 56 H CA -0.548 55.191 56.048 -0.515 0.000 1.132 56 H CB 1.521 30.580 29.762 -1.172 0.000 1.848 56 H HN 0.071 nan 8.280 nan 0.000 0.524 57 N N 0.252 118.652 118.700 -0.501 0.000 2.036 57 N HA -0.002 4.738 4.740 -0.000 0.000 0.228 57 N C -0.274 175.101 175.510 -0.224 0.000 1.368 57 N CA 0.199 53.088 53.050 -0.268 0.000 0.846 57 N CB 1.233 39.576 38.487 -0.241 0.000 1.145 57 N HN 0.502 nan 8.380 nan 0.000 0.502 58 S N 1.232 116.804 115.700 -0.213 0.000 2.608 58 S HA 0.429 4.899 4.470 -0.000 0.000 0.261 58 S C -2.653 171.932 174.600 -0.024 0.000 1.314 58 S CA -0.849 57.309 58.200 -0.071 0.000 0.992 58 S CB 0.564 63.798 63.200 0.057 0.000 0.935 58 S HN -0.101 nan 8.310 nan 0.000 0.564 59 P HA 0.228 nan 4.420 nan 0.000 0.261 59 P C 0.986 178.282 177.300 -0.006 0.000 1.183 59 P CA 1.544 64.635 63.100 -0.016 0.000 0.761 59 P CB -0.081 31.624 31.700 0.009 0.000 0.785 60 G N 2.013 110.784 108.800 -0.049 0.000 2.176 60 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 60 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 60 G C -0.233 174.616 174.900 -0.086 0.000 0.979 60 G CA -0.274 44.835 45.100 0.014 0.000 0.641 60 G HN 0.568 nan 8.290 nan 0.000 0.530 61 Y N 1.000 121.092 120.300 -0.347 0.000 2.341 61 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 61 Y C -0.406 175.150 175.900 -0.572 0.000 0.997 61 Y CA -1.299 56.637 58.100 -0.272 0.000 1.149 61 Y CB 0.568 38.986 38.460 -0.070 0.000 1.171 61 Y HN 0.158 nan 8.280 nan 0.000 0.494 62 Y N 3.636 123.588 120.300 -0.581 0.000 2.492 62 Y HA 0.316 4.866 4.550 -0.000 0.000 0.346 62 Y C -0.291 175.250 175.900 -0.598 0.000 0.997 62 Y CA -1.340 56.540 58.100 -0.367 0.000 1.025 62 Y CB 1.446 39.771 38.460 -0.225 0.000 1.263 62 Y HN 0.532 nan 8.280 nan 0.000 0.454 63 D N 0.446 120.643 120.400 -0.339 0.000 2.348 63 D HA 0.405 5.045 4.640 -0.000 0.000 0.249 63 D C 1.020 177.003 176.300 -0.527 0.000 1.110 63 D CA 0.991 54.669 54.000 -0.535 0.000 0.967 63 D CB 1.557 41.827 40.800 -0.883 0.000 1.139 63 D HN 0.886 nan 8.370 nan 0.000 0.466 64 G N 0.532 109.187 108.800 -0.242 0.000 2.175 64 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 64 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 64 G C 1.143 176.109 174.900 0.110 0.000 0.982 64 G CA 0.333 45.514 45.100 0.134 0.000 0.641 64 G HN 0.485 nan 8.290 nan 0.000 0.527 65 R N -1.062 119.391 120.500 -0.078 0.000 2.075 65 R HA 0.146 4.486 4.340 -0.000 0.000 0.226 65 R C 0.511 176.685 176.300 -0.210 0.000 1.114 65 R CA 0.747 56.711 56.100 -0.226 0.000 0.972 65 R CB -0.044 30.019 30.300 -0.396 0.000 0.869 65 R HN 0.392 nan 8.270 nan 0.000 0.437 66 Y N -0.003 120.308 120.300 0.018 0.000 2.402 66 Y HA -0.038 4.512 4.550 -0.000 0.000 0.333 66 Y C 0.374 176.425 175.900 0.253 0.000 1.076 66 Y CA -0.454 57.681 58.100 0.058 0.000 1.299 66 Y CB 0.256 38.736 38.460 0.033 0.000 1.197 66 Y HN -0.013 nan 8.280 nan 0.000 0.517 67 W N 0.550 121.891 121.300 0.068 0.000 2.615 67 W HA 0.498 5.158 4.660 -0.000 0.000 0.423 67 W C 0.094 176.521 176.519 -0.154 0.000 1.666 67 W CA -1.227 56.077 57.345 -0.068 0.000 1.717 67 W CB 0.159 29.553 29.460 -0.110 0.000 1.696 67 W HN 0.259 nan 8.180 nan 0.000 0.701 68 T N 0.894 115.327 114.554 -0.202 0.000 2.859 68 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 68 T C -0.378 174.135 174.700 -0.312 0.000 1.005 68 T CA -0.767 61.115 62.100 -0.363 0.000 1.025 68 T CB 0.554 69.116 68.868 -0.510 0.000 0.977 68 T HN 0.366 nan 8.240 nan 0.000 0.458 69 M N 5.890 125.471 119.600 -0.032 0.000 2.219 69 M HA 0.255 4.735 4.480 -0.000 0.000 0.353 69 M C -0.399 176.107 176.300 0.342 0.000 1.304 69 M CA -0.625 54.763 55.300 0.147 0.000 1.115 69 M CB 0.398 33.068 32.600 0.115 0.000 1.664 69 M HN 0.783 nan 8.290 nan 0.000 0.459 70 W N 8.913 130.383 121.300 0.282 0.000 2.387 70 W HA 0.226 4.885 4.660 -0.000 0.000 0.310 70 W C -0.225 176.393 176.519 0.164 0.000 1.181 70 W CA -0.244 57.286 57.345 0.307 0.000 1.333 70 W CB 0.433 30.048 29.460 0.260 0.000 1.286 70 W HN 0.909 nan 8.180 nan 0.000 0.455 71 K N 2.030 122.240 120.400 -0.318 0.000 1.779 71 K HA -0.306 4.014 4.320 -0.000 0.000 0.128 71 K C -0.332 176.242 176.600 -0.044 0.000 1.288 71 K CA 1.368 57.498 56.287 -0.261 0.000 0.398 71 K CB -1.369 30.900 32.500 -0.385 0.000 0.609 71 K HN 0.537 nan 8.250 nan 0.000 0.874 72 L N 1.252 122.471 121.223 -0.006 0.000 2.309 72 L HA 0.487 4.827 4.340 -0.000 0.000 0.261 72 L C -2.374 174.489 176.870 -0.013 0.000 1.021 72 L CA -2.414 52.444 54.840 0.031 0.000 0.823 72 L CB 1.665 43.770 42.059 0.077 0.000 1.366 72 L HN 0.386 nan 8.230 nan 0.000 0.423 73 P HA 0.046 nan 4.420 nan 0.000 0.265 73 P C -0.744 176.245 177.300 -0.518 0.000 1.187 73 P CA 0.318 63.198 63.100 -0.367 0.000 0.766 73 P CB 0.259 31.520 31.700 -0.731 0.000 0.820 74 M N 2.945 122.371 119.600 -0.289 0.000 3.422 74 M HA 0.217 4.697 4.480 -0.000 0.000 0.248 74 M C -0.401 175.842 176.300 -0.096 0.000 1.433 74 M CA -0.209 55.022 55.300 -0.115 0.000 1.592 74 M CB -0.854 31.747 32.600 0.001 0.000 1.078 74 M HN 0.160 nan 8.290 nan 0.000 0.578 75 F N 0.837 120.827 119.950 0.067 0.000 2.572 75 F HA 0.286 4.813 4.527 -0.000 0.000 0.370 75 F C 1.657 177.486 175.800 0.049 0.000 1.103 75 F CA 0.961 58.994 58.000 0.055 0.000 1.286 75 F CB 0.159 39.176 39.000 0.028 0.000 1.105 75 F HN 0.780 nan 8.300 nan 0.000 0.583 76 G N 1.029 109.963 108.800 0.223 0.000 2.175 76 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.265 76 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.265 76 G C 0.278 175.234 174.900 0.093 0.000 0.979 76 G CA -0.098 45.082 45.100 0.133 0.000 0.663 76 G HN 0.951 nan 8.290 nan 0.000 0.533 77 C N 1.683 121.034 119.300 0.085 0.000 2.648 77 C HA 0.607 5.067 4.460 -0.000 0.000 0.419 77 C C 1.952 176.974 174.990 0.053 0.000 1.352 77 C CA 1.295 60.352 59.018 0.064 0.000 1.816 77 C CB 0.036 27.811 27.740 0.059 0.000 2.598 77 C HN 0.930 nan 8.230 nan 0.000 0.598 78 T N -0.256 114.324 114.554 0.043 0.000 3.058 78 T HA 0.203 4.553 4.350 -0.000 0.000 0.278 78 T C -0.435 174.283 174.700 0.030 0.000 0.974 78 T CA -0.062 62.056 62.100 0.030 0.000 0.893 78 T CB -0.114 68.768 68.868 0.023 0.000 1.138 78 T HN 0.711 nan 8.240 nan 0.000 0.529 79 D N 2.309 122.732 120.400 0.037 0.000 2.471 79 D HA 0.377 5.017 4.640 -0.000 0.000 0.245 79 D C -1.754 174.572 176.300 0.044 0.000 1.116 79 D CA -2.557 51.465 54.000 0.037 0.000 0.853 79 D CB 2.504 43.325 40.800 0.035 0.000 1.123 79 D HN -0.120 nan 8.370 nan 0.000 0.540 80 P HA -0.118 nan 4.420 nan 0.000 0.219 80 P C 1.053 178.385 177.300 0.052 0.000 1.146 80 P CA 0.733 63.867 63.100 0.055 0.000 0.808 80 P CB 0.241 31.974 31.700 0.056 0.000 0.779 81 A N 0.147 122.993 122.820 0.044 0.000 1.972 81 A HA -0.218 4.101 4.320 -0.000 0.000 0.219 81 A C 2.363 179.973 177.584 0.043 0.000 1.169 81 A CA 1.395 53.456 52.037 0.039 0.000 0.635 81 A CB -1.193 17.826 19.000 0.033 0.000 0.810 81 A HN 0.199 nan 8.150 nan 0.000 0.446 82 Q N -0.386 119.442 119.800 0.048 0.000 2.030 82 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 82 Q C 2.162 178.200 176.000 0.063 0.000 0.986 82 Q CA 1.929 57.766 55.803 0.056 0.000 0.843 82 Q CB -0.511 28.262 28.738 0.058 0.000 0.904 82 Q HN 0.490 nan 8.270 nan 0.000 0.420 83 V N 1.353 121.304 119.914 0.063 0.000 2.282 83 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 83 V C 2.246 178.367 176.094 0.046 0.000 1.057 83 V CA 1.801 64.138 62.300 0.063 0.000 1.032 83 V CB -0.687 31.178 31.823 0.070 0.000 0.645 83 V HN 0.351 nan 8.190 nan 0.000 0.447 84 L N 0.020 121.270 121.223 0.045 0.000 2.131 84 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 84 L C 2.510 179.384 176.870 0.007 0.000 1.092 84 L CA 1.454 56.311 54.840 0.029 0.000 0.759 84 L CB -0.744 41.338 42.059 0.038 0.000 0.903 84 L HN 0.432 nan 8.230 nan 0.000 0.435 85 N N -0.079 118.634 118.700 0.022 0.000 2.142 85 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 85 N C 1.743 177.266 175.510 0.022 0.000 1.023 85 N CA 1.079 54.142 53.050 0.021 0.000 0.852 85 N CB 0.175 38.686 38.487 0.040 0.000 0.998 85 N HN 0.289 nan 8.380 nan 0.000 0.424 86 E N 1.193 121.426 120.200 0.055 0.000 2.110 86 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 86 E C 2.009 178.521 176.600 -0.146 0.000 0.988 86 E CA 0.386 56.841 56.400 0.091 0.000 0.804 86 E CB -0.477 29.352 29.700 0.215 0.000 0.745 86 E HN 0.292 nan 8.360 nan 0.000 0.458 87 L N 1.775 122.914 121.223 -0.140 0.000 2.042 87 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 87 L C 1.929 178.636 176.870 -0.271 0.000 1.076 87 L CA 1.815 56.520 54.840 -0.224 0.000 0.749 87 L CB -0.353 41.641 42.059 -0.109 0.000 0.893 87 L HN -0.073 nan 8.230 nan 0.000 0.432 88 E N -0.170 119.926 120.200 -0.173 0.000 2.110 88 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 88 E C 2.128 178.605 176.600 -0.206 0.000 0.988 88 E CA 1.249 57.546 56.400 -0.172 0.000 0.804 88 E CB -0.135 29.511 29.700 -0.090 0.000 0.745 88 E HN 0.671 nan 8.360 nan 0.000 0.458 89 E N 0.015 120.112 120.200 -0.171 0.000 2.072 89 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 89 E C 2.200 178.558 176.600 -0.403 0.000 0.985 89 E CA 0.848 57.181 56.400 -0.111 0.000 0.801 89 E CB -0.071 29.725 29.700 0.159 0.000 0.750 89 E HN 0.202 nan 8.360 nan 0.000 0.452 90 C N 1.116 119.838 119.300 -0.964 0.000 2.413 90 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 90 C C 2.478 177.064 174.990 -0.674 0.000 1.236 90 C CA 1.198 59.378 59.018 -1.397 0.000 1.735 90 C CB -0.640 26.169 27.740 -1.551 0.000 2.031 90 C HN 0.345 nan 8.230 nan 0.000 0.474 91 K N 0.334 120.390 120.400 -0.573 0.000 2.063 91 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 91 K C 2.283 178.640 176.600 -0.405 0.000 1.048 91 K CA 1.692 57.620 56.287 -0.599 0.000 0.928 91 K CB -0.259 31.825 32.500 -0.695 0.000 0.713 91 K HN 0.542 nan 8.250 nan 0.000 0.442 92 K N 1.146 121.365 120.400 -0.302 0.000 2.097 92 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 92 K C 2.010 178.495 176.600 -0.191 0.000 1.050 92 K CA 1.600 57.767 56.287 -0.200 0.000 0.938 92 K CB 0.140 32.558 32.500 -0.137 0.000 0.718 92 K HN 0.098 nan 8.250 nan 0.000 0.442 93 E N -0.998 119.074 120.200 -0.214 0.000 2.170 93 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 93 E C -0.378 175.921 176.600 -0.503 0.000 0.981 93 E CA 0.668 56.897 56.400 -0.285 0.000 0.830 93 E CB 0.273 29.896 29.700 -0.128 0.000 0.775 93 E HN 0.260 nan 8.360 nan 0.000 0.470 94 Y N 0.075 120.221 120.300 -0.258 0.000 2.584 94 Y HA 0.284 4.834 4.550 -0.000 0.000 0.358 94 Y C -2.002 173.783 175.900 -0.191 0.000 1.028 94 Y CA -2.061 55.907 58.100 -0.221 0.000 1.148 94 Y CB 1.620 39.893 38.460 -0.312 0.000 1.126 94 Y HN 0.123 nan 8.280 nan 0.000 0.658 95 P HA -0.108 nan 4.420 nan 0.000 0.229 95 P C 0.507 177.885 177.300 0.129 0.000 1.160 95 P CA 1.233 64.331 63.100 -0.004 0.000 0.777 95 P CB 0.447 32.130 31.700 -0.029 0.000 0.814 96 N N -0.410 118.335 118.700 0.075 0.000 2.280 96 N HA 0.137 4.877 4.740 -0.000 0.000 0.192 96 N C 0.357 175.847 175.510 -0.035 0.000 1.109 96 N CA -0.204 52.861 53.050 0.024 0.000 0.855 96 N CB 0.095 38.600 38.487 0.031 0.000 0.974 96 N HN -0.039 nan 8.380 nan 0.000 0.482 97 A N 0.382 123.220 122.820 0.029 0.000 2.294 97 A HA 0.663 4.983 4.320 -0.000 0.000 0.330 97 A C -0.843 176.645 177.584 -0.160 0.000 1.133 97 A CA -0.655 51.354 52.037 -0.047 0.000 0.836 97 A CB 0.506 19.548 19.000 0.071 0.000 1.190 97 A HN 0.112 nan 8.150 nan 0.000 0.492 98 F N 0.425 120.239 119.950 -0.226 0.000 2.427 98 F HA 0.486 5.013 4.527 -0.000 0.000 0.352 98 F C 0.274 176.051 175.800 -0.038 0.000 1.100 98 F CA 0.359 58.234 58.000 -0.208 0.000 1.191 98 F CB 0.883 39.645 39.000 -0.396 0.000 1.128 98 F HN 0.226 nan 8.300 nan 0.000 0.533 99 I N 4.441 125.206 120.570 0.326 0.000 2.466 99 I HA 0.451 4.621 4.170 -0.000 0.000 0.289 99 I C -0.471 175.813 176.117 0.278 0.000 1.026 99 I CA -0.852 60.631 61.300 0.305 0.000 1.078 99 I CB 1.782 39.871 38.000 0.147 0.000 1.249 99 I HN 0.614 nan 8.210 nan 0.000 0.429 100 R N 6.226 126.885 120.500 0.266 0.000 2.873 100 R HA 0.814 5.154 4.340 -0.000 0.000 0.264 100 R C -1.375 174.822 176.300 -0.171 0.000 1.026 100 R CA -0.871 55.217 56.100 -0.020 0.000 1.002 100 R CB 2.076 32.304 30.300 -0.121 0.000 1.174 100 R HN 0.465 nan 8.270 nan 0.000 0.488 101 I N 2.937 123.229 120.570 -0.465 0.000 2.404 101 I HA 0.416 4.586 4.170 -0.000 0.000 0.293 101 I C 0.119 175.985 176.117 -0.418 0.000 0.992 101 I CA -1.101 59.923 61.300 -0.461 0.000 1.149 101 I CB 1.747 39.357 38.000 -0.649 0.000 1.315 101 I HN 0.610 nan 8.210 nan 0.000 0.446 102 I N 1.981 122.387 120.570 -0.273 0.000 3.002 102 I HA 0.955 5.125 4.170 -0.000 0.000 0.310 102 I C -0.358 175.595 176.117 -0.273 0.000 1.087 102 I CA -0.802 60.309 61.300 -0.314 0.000 1.017 102 I CB 2.351 40.084 38.000 -0.445 0.000 1.226 102 I HN 0.549 nan 8.210 nan 0.000 0.443 103 G N 2.589 111.201 108.800 -0.313 0.000 2.707 103 G HA2 0.667 4.627 3.960 -0.000 0.000 0.299 103 G HA3 0.667 4.627 3.960 -0.000 0.000 0.299 103 G C -1.650 173.052 174.900 -0.330 0.000 1.442 103 G CA -0.403 44.596 45.100 -0.168 0.000 1.009 103 G HN 0.437 nan 8.290 nan 0.000 0.515 104 F N 1.244 121.162 119.950 -0.053 0.000 2.399 104 F HA 0.384 4.911 4.527 -0.000 0.000 0.334 104 F C 0.328 176.082 175.800 -0.078 0.000 1.097 104 F CA -0.711 57.234 58.000 -0.092 0.000 1.076 104 F CB 2.176 41.170 39.000 -0.009 0.000 1.162 104 F HN 0.275 nan 8.300 nan 0.000 0.495 105 D N 1.058 121.465 120.400 0.012 0.000 2.392 105 D HA 0.113 4.752 4.640 -0.000 0.000 0.228 105 D C 0.734 177.131 176.300 0.161 0.000 1.074 105 D CA -0.121 53.951 54.000 0.120 0.000 0.838 105 D CB 1.522 42.306 40.800 -0.027 0.000 1.067 105 D HN 0.551 nan 8.370 nan 0.000 0.511 106 S N 3.348 119.162 115.700 0.189 0.000 2.489 106 S HA -0.078 4.392 4.470 -0.000 0.000 0.228 106 S C 1.269 175.926 174.600 0.094 0.000 0.995 106 S CA 0.239 58.516 58.200 0.128 0.000 0.934 106 S CB 0.057 63.334 63.200 0.127 0.000 0.771 106 S HN 0.412 nan 8.310 nan 0.000 0.522 107 N N 2.028 120.792 118.700 0.107 0.000 2.250 107 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 107 N C 1.731 177.281 175.510 0.066 0.000 1.017 107 N CA 0.932 54.030 53.050 0.081 0.000 0.866 107 N CB -0.189 38.352 38.487 0.091 0.000 0.985 107 N HN 0.533 nan 8.380 nan 0.000 0.429 108 R N 0.646 121.189 120.500 0.071 0.000 2.265 108 R HA 0.141 4.481 4.340 -0.000 0.000 0.194 108 R C -0.175 176.149 176.300 0.041 0.000 0.931 108 R CA -0.089 56.040 56.100 0.047 0.000 1.032 108 R CB 0.334 30.656 30.300 0.037 0.000 0.980 108 R HN 0.176 nan 8.270 nan 0.000 0.497 109 E N 0.880 121.115 120.200 0.058 0.000 2.230 109 E HA -0.182 4.168 4.350 -0.000 0.000 0.206 109 E C -1.612 175.026 176.600 0.064 0.000 1.309 109 E CA 0.086 56.528 56.400 0.070 0.000 0.697 109 E CB -0.541 29.188 29.700 0.048 0.000 1.146 109 E HN -0.013 nan 8.360 nan 0.000 0.363 110 V N 1.982 121.923 119.914 0.045 0.000 2.777 110 V HA 0.164 4.284 4.120 -0.000 0.000 0.306 110 V C -0.117 175.915 176.094 -0.104 0.000 1.112 110 V CA -0.803 61.482 62.300 -0.025 0.000 0.917 110 V CB 2.076 33.857 31.823 -0.069 0.000 1.018 110 V HN 0.246 nan 8.190 nan 0.000 0.426 111 Q N 1.992 121.695 119.800 -0.161 0.000 2.297 111 Q HA 0.190 4.530 4.340 -0.000 0.000 0.267 111 Q C 0.266 176.034 176.000 -0.387 0.000 1.006 111 Q CA -0.234 55.363 55.803 -0.343 0.000 0.896 111 Q CB 1.062 29.559 28.738 -0.402 0.000 1.186 111 Q HN 0.856 nan 8.270 nan 0.000 0.392 112 C N 2.773 121.707 119.300 -0.609 0.000 2.912 112 C HA 0.294 4.754 4.460 -0.000 0.000 0.274 112 C C 0.277 174.995 174.990 -0.453 0.000 1.248 112 C CA -0.158 58.420 59.018 -0.734 0.000 1.694 112 C CB 0.236 26.997 27.740 -1.633 0.000 2.024 112 C HN 0.646 nan 8.230 nan 0.000 0.605 113 I N 0.518 120.899 120.570 -0.316 0.000 2.582 113 I HA 0.460 4.630 4.170 -0.000 0.000 0.292 113 I C -0.362 175.714 176.117 -0.068 0.000 1.066 113 I CA 0.157 61.440 61.300 -0.028 0.000 1.053 113 I CB 1.553 39.646 38.000 0.155 0.000 1.241 113 I HN -0.026 nan 8.210 nan 0.000 0.421 114 S N 7.163 122.884 115.700 0.035 0.000 2.626 114 S HA 0.796 5.266 4.470 -0.000 0.000 0.275 114 S C -1.344 173.317 174.600 0.101 0.000 1.175 114 S CA -0.467 57.699 58.200 -0.056 0.000 0.982 114 S CB 0.641 63.743 63.200 -0.162 0.000 1.093 114 S HN 0.444 nan 8.310 nan 0.000 0.472 115 F N 2.430 122.360 119.950 -0.034 0.000 2.654 115 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 115 F C -1.130 174.684 175.800 0.022 0.000 1.108 115 F CA -1.387 56.617 58.000 0.007 0.000 0.957 115 F CB 0.546 39.566 39.000 0.034 0.000 1.309 115 F HN 0.399 nan 8.300 nan 0.000 0.446 116 I N 2.772 123.451 120.570 0.182 0.000 2.556 116 I HA 0.492 4.662 4.170 -0.000 0.000 0.284 116 I C 0.624 176.845 176.117 0.173 0.000 1.114 116 I CA 0.391 61.753 61.300 0.103 0.000 1.418 116 I CB 1.299 39.321 38.000 0.036 0.000 1.394 116 I HN 0.879 nan 8.210 nan 0.000 0.552 117 A N 6.666 129.545 122.820 0.097 0.000 2.287 117 A HA 0.233 4.552 4.320 -0.000 0.000 0.214 117 A C -0.156 177.542 177.584 0.190 0.000 1.228 117 A CA 0.132 52.264 52.037 0.158 0.000 0.939 117 A CB 0.067 19.097 19.000 0.050 0.000 0.992 117 A HN 0.681 nan 8.150 nan 0.000 0.502 118 Y N -0.188 120.115 120.300 0.005 0.000 2.519 118 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 118 Y C -1.504 174.356 175.900 -0.067 0.000 1.089 118 Y CA -0.958 57.122 58.100 -0.034 0.000 1.025 118 Y CB 1.189 39.612 38.460 -0.062 0.000 1.318 118 Y HN -0.035 nan 8.280 nan 0.000 0.452 119 K N 7.130 126.977 120.400 -0.922 0.000 2.378 119 K HA 0.481 4.801 4.320 -0.000 0.000 0.252 119 K C -2.778 173.154 176.600 -1.112 0.000 0.931 119 K CA -2.025 53.773 56.287 -0.815 0.000 0.794 119 K CB 2.358 34.624 32.500 -0.390 0.000 1.181 119 K HN 0.389 nan 8.250 nan 0.000 0.425 120 P HA 0.042 nan 4.420 nan 0.000 0.277 120 P C -0.762 176.425 177.300 -0.188 0.000 1.276 120 P CA -0.488 62.333 63.100 -0.465 0.000 0.788 120 P CB 0.340 31.789 31.700 -0.419 0.000 1.114 121 A N -0.426 122.359 122.820 -0.058 0.000 2.548 121 A HA 0.390 4.710 4.320 -0.000 0.000 0.247 121 A C 1.381 178.982 177.584 0.028 0.000 1.067 121 A CA 0.800 52.831 52.037 -0.010 0.000 0.757 121 A CB -1.782 17.218 19.000 -0.001 0.000 0.996 121 A HN 0.925 nan 8.150 nan 0.000 0.504 122 G N 0.778 109.553 108.800 -0.042 0.000 2.141 122 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 122 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 122 G C -0.118 174.598 174.900 -0.306 0.000 0.982 122 G CA 0.688 45.689 45.100 -0.164 0.000 0.662 122 G HN 0.875 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.288 120.300 -0.019 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.144 58.100 0.074 0.000 1.940 123 Y CB 0.000 38.537 38.460 0.128 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758