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_I 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 0.000 176.325 176.300 0.042 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 2.351 122.187 119.800 0.060 0.000 2.245 2 Q HA 0.734 5.074 4.340 0.000 0.000 0.256 2 Q C -1.327 174.738 176.000 0.110 0.000 0.942 2 Q CA -0.652 55.200 55.803 0.082 0.000 0.896 2 Q CB 2.298 31.098 28.738 0.103 0.000 1.272 2 Q HN 0.611 nan 8.270 nan 0.000 0.442 3 V N 3.613 123.587 119.914 0.101 0.000 2.407 3 V HA 0.168 4.288 4.120 0.000 0.000 0.278 3 V C -0.495 175.706 176.094 0.177 0.000 1.037 3 V CA -0.719 61.653 62.300 0.120 0.000 0.900 3 V CB 0.954 32.817 31.823 0.066 0.000 0.983 3 V HN 0.779 nan 8.190 nan 0.000 0.459 4 W N 7.401 128.708 121.300 0.010 0.000 2.446 4 W HA 0.249 4.909 4.660 0.000 0.000 0.316 4 W C -2.073 174.450 176.519 0.008 0.000 1.376 4 W CA -1.489 55.866 57.345 0.016 0.000 1.300 4 W CB 1.102 30.578 29.460 0.027 0.000 1.351 4 W HN 0.478 nan 8.180 nan 0.000 0.530 5 P HA -0.016 nan 4.420 nan 0.000 0.271 5 P C 0.173 177.297 177.300 -0.293 0.000 1.238 5 P CA 0.179 63.066 63.100 -0.355 0.000 0.794 5 P CB 1.075 32.512 31.700 -0.439 0.000 0.959 6 I N -0.995 119.470 120.570 -0.175 0.000 4.338 6 I HA 0.131 4.301 4.170 0.000 0.000 0.315 6 I C -0.263 175.792 176.117 -0.104 0.000 1.262 6 I CA 0.358 61.600 61.300 -0.097 0.000 1.298 6 I CB 0.381 38.351 38.000 -0.050 0.000 1.257 6 I HN 0.075 nan 8.210 nan 0.000 0.444 7 L N 1.268 122.419 121.223 -0.119 0.000 2.309 7 L HA 0.385 4.725 4.340 0.000 0.000 0.282 7 L C 0.111 176.909 176.870 -0.119 0.000 1.036 7 L CA -0.190 54.589 54.840 -0.102 0.000 0.806 7 L CB 0.237 42.245 42.059 -0.085 0.000 1.220 7 L HN 0.272 nan 8.230 nan 0.000 0.429 8 N N 3.136 121.773 118.700 -0.105 0.000 2.714 8 N HA -0.201 4.539 4.740 0.000 0.000 0.253 8 N C -0.265 175.179 175.510 -0.110 0.000 1.024 8 N CA 0.129 53.120 53.050 -0.098 0.000 0.726 8 N CB -0.556 37.873 38.487 -0.096 0.000 0.908 8 N HN 0.381 nan 8.380 nan 0.000 0.542 9 L N -0.503 120.639 121.223 -0.135 0.000 3.255 9 L HA 0.184 4.524 4.340 0.000 0.000 0.293 9 L C 0.230 177.011 176.870 -0.149 0.000 1.302 9 L CA -0.154 54.596 54.840 -0.151 0.000 0.977 9 L CB 0.188 42.115 42.059 -0.220 0.000 1.390 9 L HN 0.144 nan 8.230 nan 0.000 0.588 10 K N 1.511 121.797 120.400 -0.191 0.000 2.436 10 K HA 0.170 4.490 4.320 0.000 0.000 0.275 10 K C 0.161 176.542 176.600 -0.364 0.000 0.999 10 K CA 0.115 56.172 56.287 -0.382 0.000 0.980 10 K CB 1.206 33.346 32.500 -0.601 0.000 0.919 10 K HN 0.040 nan 8.250 nan 0.000 0.484 11 K N 1.695 121.843 120.400 -0.419 0.000 2.346 11 K HA 0.369 4.689 4.320 0.000 0.000 0.238 11 K C -0.250 176.112 176.600 -0.396 0.000 1.039 11 K CA -0.690 55.408 56.287 -0.316 0.000 0.861 11 K CB 1.025 33.437 32.500 -0.148 0.000 1.278 11 K HN 0.453 nan 8.250 nan 0.000 0.460 12 Y N 0.554 120.942 120.300 0.146 0.000 2.750 12 Y HA 0.134 4.684 4.550 0.000 0.000 0.247 12 Y C 0.028 175.983 175.900 0.093 0.000 1.098 12 Y CA -0.395 57.786 58.100 0.135 0.000 1.120 12 Y CB 0.590 39.135 38.460 0.141 0.000 1.210 12 Y HN 0.544 nan 8.280 nan 0.000 0.601 13 E N -0.904 119.409 120.200 0.187 0.000 4.014 13 E HA -0.199 4.151 4.350 0.000 0.000 0.209 13 E C -0.203 176.496 176.600 0.165 0.000 1.457 13 E CA 1.112 57.590 56.400 0.131 0.000 2.314 13 E CB -0.868 28.856 29.700 0.040 0.000 2.109 13 E HN 0.282 nan 8.360 nan 0.000 0.486 14 T N 1.792 116.414 114.554 0.113 0.000 2.800 14 T HA 0.206 4.556 4.350 0.000 0.000 0.283 14 T C 1.489 176.274 174.700 0.142 0.000 0.999 14 T CA 1.364 63.530 62.100 0.110 0.000 1.176 14 T CB -0.292 68.622 68.868 0.076 0.000 0.973 14 T HN 0.437 nan 8.240 nan 0.000 0.519 15 L N 1.408 122.705 121.223 0.123 0.000 3.853 15 L HA -0.251 4.089 4.340 0.000 0.000 0.416 15 L C 1.951 178.914 176.870 0.156 0.000 0.766 15 L CA 0.951 55.850 54.840 0.098 0.000 2.383 15 L CB -2.193 39.875 42.059 0.015 0.000 1.276 15 L HN 0.757 nan 8.230 nan 0.000 0.597 16 S N -1.553 114.282 115.700 0.226 0.000 2.561 16 S HA 0.032 4.503 4.470 0.000 0.000 0.225 16 S C 1.180 175.847 174.600 0.112 0.000 0.977 16 S CA 0.654 58.980 58.200 0.210 0.000 0.926 16 S CB -0.269 63.106 63.200 0.292 0.000 0.769 16 S HN 0.552 nan 8.310 nan 0.000 0.533 17 Y N 1.611 121.984 120.300 0.122 0.000 2.466 17 Y HA 0.463 5.013 4.550 0.000 0.000 0.272 17 Y C 0.848 176.806 175.900 0.096 0.000 1.169 17 Y CA -0.441 57.731 58.100 0.120 0.000 1.285 17 Y CB -0.137 38.366 38.460 0.072 0.000 1.078 17 Y HN 0.230 nan 8.280 nan 0.000 0.523 18 L N 0.357 121.684 121.223 0.173 0.000 2.431 18 L HA 0.377 4.717 4.340 0.000 0.000 0.260 18 L C -1.873 175.048 176.870 0.085 0.000 1.098 18 L CA -2.329 52.576 54.840 0.109 0.000 0.800 18 L CB 0.063 42.161 42.059 0.064 0.000 1.210 18 L HN -0.118 nan 8.230 nan 0.000 0.465 19 P HA 0.143 nan 4.420 nan 0.000 0.270 19 P C -2.502 174.823 177.300 0.041 0.000 1.223 19 P CA -0.906 62.224 63.100 0.049 0.000 0.785 19 P CB -0.574 31.149 31.700 0.038 0.000 0.923 20 P HA 0.017 nan 4.420 nan 0.000 0.262 20 P C -0.272 177.044 177.300 0.027 0.000 1.182 20 P CA 0.300 63.421 63.100 0.035 0.000 0.761 20 P CB 0.108 31.826 31.700 0.029 0.000 0.795 21 L N 2.621 123.860 121.223 0.028 0.000 2.559 21 L HA 0.029 4.369 4.340 0.000 0.000 0.274 21 L C 1.568 178.453 176.870 0.025 0.000 1.205 21 L CA 0.003 54.852 54.840 0.015 0.000 0.907 21 L CB -0.535 41.532 42.059 0.013 0.000 1.153 21 L HN 0.499 nan 8.230 nan 0.000 0.490 22 T N -1.397 113.166 114.554 0.015 0.000 2.726 22 T HA 0.056 4.406 4.350 0.000 0.000 0.294 22 T C 1.442 176.158 174.700 0.027 0.000 1.013 22 T CA -0.148 61.964 62.100 0.020 0.000 0.996 22 T CB 0.872 69.748 68.868 0.013 0.000 1.016 22 T HN 0.768 nan 8.240 nan 0.000 0.529 23 T N -1.311 113.261 114.554 0.029 0.000 2.788 23 T HA -0.127 4.223 4.350 0.000 0.000 0.268 23 T C 1.457 176.175 174.700 0.031 0.000 1.044 23 T CA 1.303 63.424 62.100 0.035 0.000 1.139 23 T CB -0.598 68.289 68.868 0.031 0.000 0.867 23 T HN 0.637 nan 8.240 nan 0.000 0.454 24 D N 1.552 121.964 120.400 0.021 0.000 2.144 24 D HA -0.093 4.547 4.640 0.000 0.000 0.199 24 D C 2.427 178.732 176.300 0.009 0.000 0.984 24 D CA 1.144 55.154 54.000 0.016 0.000 0.834 24 D CB -0.188 40.618 40.800 0.011 0.000 0.955 24 D HN 0.577 nan 8.370 nan 0.000 0.465 25 Q N 0.030 119.829 119.800 -0.001 0.000 2.079 25 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 25 Q C 2.260 178.238 176.000 -0.037 0.000 0.974 25 Q CA 0.528 56.315 55.803 -0.026 0.000 0.840 25 Q CB -0.076 28.641 28.738 -0.035 0.000 0.898 25 Q HN 0.166 nan 8.270 nan 0.000 0.430 26 L N 0.967 122.191 121.223 0.002 0.000 1.989 26 L HA -0.159 4.181 4.340 0.000 0.000 0.211 26 L C 2.222 179.138 176.870 0.076 0.000 1.071 26 L CA 2.228 57.097 54.840 0.048 0.000 0.749 26 L CB -1.006 41.120 42.059 0.111 0.000 0.890 26 L HN 0.140 nan 8.230 nan 0.000 0.431 27 A N -0.260 122.598 122.820 0.064 0.000 1.927 27 A HA -0.295 4.025 4.320 0.000 0.000 0.220 27 A C 2.440 180.063 177.584 0.065 0.000 1.185 27 A CA 2.320 54.397 52.037 0.067 0.000 0.639 27 A CB -0.676 18.352 19.000 0.047 0.000 0.820 27 A HN 0.582 nan 8.150 nan 0.000 0.451 28 R N -1.284 119.237 120.500 0.037 0.000 2.115 28 R HA -0.078 4.262 4.340 0.000 0.000 0.226 28 R C 2.334 178.670 176.300 0.060 0.000 1.100 28 R CA 1.102 57.224 56.100 0.037 0.000 0.980 28 R CB -0.229 30.073 30.300 0.004 0.000 0.875 28 R HN 0.548 nan 8.270 nan 0.000 0.445 29 Q N 0.359 120.166 119.800 0.012 0.000 2.084 29 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 29 Q C 2.324 178.469 176.000 0.241 0.000 0.978 29 Q CA 1.262 57.087 55.803 0.037 0.000 0.844 29 Q CB -0.420 28.118 28.738 -0.334 0.000 0.898 29 Q HN 0.188 nan 8.270 nan 0.000 0.426 30 V N 2.064 122.118 119.914 0.235 0.000 2.332 30 V HA -0.245 3.875 4.120 0.000 0.000 0.248 30 V C 1.799 177.991 176.094 0.163 0.000 1.055 30 V CA 2.012 64.447 62.300 0.225 0.000 1.038 30 V CB -0.639 31.291 31.823 0.179 0.000 0.651 30 V HN 0.248 nan 8.190 nan 0.000 0.450 31 D N -0.742 119.738 120.400 0.133 0.000 2.104 31 D HA -0.221 4.419 4.640 0.000 0.000 0.194 31 D C 1.975 178.340 176.300 0.107 0.000 0.994 31 D CA 1.789 55.848 54.000 0.097 0.000 0.830 31 D CB -0.387 40.460 40.800 0.080 0.000 0.959 31 D HN 0.604 nan 8.370 nan 0.000 0.452 32 Y N 1.770 122.092 120.300 0.037 0.000 2.207 32 Y HA -0.215 4.335 4.550 0.000 0.000 0.287 32 Y C 2.075 177.999 175.900 0.040 0.000 1.156 32 Y CA 1.098 59.214 58.100 0.027 0.000 1.182 32 Y CB -0.348 38.144 38.460 0.053 0.000 0.979 32 Y HN -0.025 nan 8.280 nan 0.000 0.521 33 L N 0.438 121.690 121.223 0.048 0.000 2.027 33 L HA -0.148 4.192 4.340 0.000 0.000 0.206 33 L C 1.996 178.830 176.870 -0.061 0.000 1.074 33 L CA 1.830 56.715 54.840 0.075 0.000 0.745 33 L CB -1.369 40.861 42.059 0.285 0.000 0.898 33 L HN 0.353 nan 8.230 nan 0.000 0.433 34 L N 0.193 121.406 121.223 -0.016 0.000 2.083 34 L HA -0.179 4.161 4.340 0.000 0.000 0.209 34 L C 2.288 179.069 176.870 -0.149 0.000 1.083 34 L CA 1.168 55.977 54.840 -0.051 0.000 0.752 34 L CB -0.880 41.182 42.059 0.004 0.000 0.899 34 L HN 0.383 nan 8.230 nan 0.000 0.433 35 N N 0.068 118.659 118.700 -0.182 0.000 2.381 35 N HA -0.129 4.611 4.740 0.000 0.000 0.182 35 N C 1.219 176.504 175.510 -0.376 0.000 1.025 35 N CA 0.878 53.802 53.050 -0.210 0.000 0.888 35 N CB -0.328 38.079 38.487 -0.133 0.000 0.965 35 N HN 0.417 nan 8.380 nan 0.000 0.438 36 N N 1.123 119.416 118.700 -0.677 0.000 2.383 36 N HA 0.039 4.779 4.740 0.000 0.000 0.192 36 N C -0.398 174.547 175.510 -0.942 0.000 1.141 36 N CA 0.133 52.557 53.050 -1.043 0.000 0.851 36 N CB 0.385 37.595 38.487 -2.127 0.000 0.976 36 N HN 0.183 nan 8.380 nan 0.000 0.465 37 K N 0.035 120.130 120.400 -0.509 0.000 3.125 37 K HA -0.132 4.188 4.320 0.000 0.000 0.268 37 K C -0.934 175.598 176.600 -0.112 0.000 1.078 37 K CA 0.474 56.617 56.287 -0.241 0.000 0.775 37 K CB -1.094 31.305 32.500 -0.167 0.000 1.253 37 K HN 0.247 nan 8.250 nan 0.000 0.486 38 W N 0.342 121.634 121.300 -0.014 0.000 2.448 38 W HA 0.384 5.044 4.660 0.000 0.000 0.339 38 W C 0.644 177.189 176.519 0.044 0.000 1.124 38 W CA -1.009 56.348 57.345 0.020 0.000 1.262 38 W CB 0.602 30.052 29.460 -0.016 0.000 1.251 38 W HN -0.231 nan 8.180 nan 0.000 0.597 39 V N 4.880 124.993 119.914 0.332 0.000 2.461 39 V HA 0.158 4.278 4.120 0.000 0.000 0.275 39 V C -1.771 174.424 176.094 0.169 0.000 1.047 39 V CA -1.727 60.688 62.300 0.192 0.000 0.955 39 V CB 0.689 32.584 31.823 0.120 0.000 0.988 39 V HN 0.203 nan 8.190 nan 0.000 0.471 40 P HA 0.373 nan 4.420 nan 0.000 0.282 40 P C -0.757 176.572 177.300 0.047 0.000 1.249 40 P CA -0.393 62.743 63.100 0.060 0.000 0.806 40 P CB 1.271 33.010 31.700 0.064 0.000 0.984 41 C N 3.998 123.314 119.300 0.028 0.000 2.985 41 C HA 0.547 5.007 4.460 0.000 0.000 0.332 41 C C -1.148 173.880 174.990 0.063 0.000 1.164 41 C CA -0.642 58.428 59.018 0.086 0.000 1.347 41 C CB 0.550 28.415 27.740 0.208 0.000 1.764 41 C HN 0.429 nan 8.230 nan 0.000 0.489 42 L N 3.926 125.243 121.223 0.157 0.000 2.334 42 L HA 0.668 5.008 4.340 0.000 0.000 0.275 42 L C -0.048 176.977 176.870 0.258 0.000 1.036 42 L CA -0.258 54.674 54.840 0.153 0.000 0.807 42 L CB 1.556 43.697 42.059 0.136 0.000 1.231 42 L HN 0.716 nan 8.230 nan 0.000 0.438 43 E N 1.859 122.207 120.200 0.246 0.000 2.317 43 E HA 0.584 4.934 4.350 0.000 0.000 0.270 43 E C -1.540 175.340 176.600 0.468 0.000 0.885 43 E CA -0.554 56.040 56.400 0.325 0.000 0.760 43 E CB 2.955 32.800 29.700 0.242 0.000 1.227 43 E HN 0.394 nan 8.360 nan 0.000 0.434 44 F N -0.140 119.940 119.950 0.216 0.000 2.629 44 F HA 0.837 5.364 4.527 0.000 0.000 0.316 44 F C -1.010 174.617 175.800 -0.289 0.000 1.081 44 F CA -1.044 56.944 58.000 -0.020 0.000 0.954 44 F CB 1.765 40.654 39.000 -0.184 0.000 1.337 44 F HN 0.284 nan 8.300 nan 0.000 0.474 45 E N -0.219 119.684 120.200 -0.495 0.000 2.397 45 E HA 0.329 4.680 4.350 0.000 0.000 0.293 45 E C -0.646 175.738 176.600 -0.360 0.000 0.930 45 E CA -0.067 55.895 56.400 -0.729 0.000 0.793 45 E CB 1.655 30.333 29.700 -1.703 0.000 1.259 45 E HN 0.788 nan 8.360 nan 0.000 0.406 46 T N 0.559 115.000 114.554 -0.188 0.000 3.023 46 T HA 0.179 4.529 4.350 0.000 0.000 0.249 46 T C 0.676 175.317 174.700 -0.098 0.000 1.050 46 T CA 0.409 62.461 62.100 -0.081 0.000 1.088 46 T CB 0.099 68.983 68.868 0.028 0.000 0.946 46 T HN 0.261 nan 8.240 nan 0.000 0.480 47 D N 1.026 121.341 120.400 -0.140 0.000 2.566 47 D HA 0.131 4.771 4.640 0.000 0.000 0.253 47 D C 0.065 176.154 176.300 -0.353 0.000 0.992 47 D CA 0.806 54.679 54.000 -0.213 0.000 0.940 47 D CB 0.043 40.732 40.800 -0.186 0.000 1.095 47 D HN 0.487 nan 8.370 nan 0.000 0.480 48 H N -0.428 118.587 119.070 -0.092 0.000 2.539 48 H HA 0.411 4.967 4.556 0.000 0.000 0.247 48 H C 1.246 176.489 175.328 -0.141 0.000 1.363 48 H CA -0.304 55.701 56.048 -0.071 0.000 1.371 48 H CB 1.230 31.013 29.762 0.037 0.000 1.438 48 H HN 0.026 nan 8.280 nan 0.000 0.523 49 G N 1.848 110.497 108.800 -0.252 0.000 2.462 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 49 G C 0.071 174.422 174.900 -0.915 0.000 1.121 49 G CA 0.685 45.296 45.100 -0.816 0.000 0.758 49 G HN 0.270 nan 8.290 nan 0.000 0.559 50 F N -1.211 118.787 119.950 0.079 0.000 2.598 50 F HA 0.542 5.070 4.527 0.000 0.000 0.327 50 F C 0.393 176.335 175.800 0.237 0.000 1.057 50 F CA -1.657 56.405 58.000 0.103 0.000 0.957 50 F CB 1.440 40.456 39.000 0.027 0.000 1.278 50 F HN -0.005 nan 8.300 nan 0.000 0.484 51 V N 0.289 120.414 119.914 0.351 0.000 3.003 51 V HA 0.592 4.712 4.120 0.000 0.000 0.305 51 V C -1.053 175.268 176.094 0.379 0.000 1.078 51 V CA -0.472 61.990 62.300 0.270 0.000 1.083 51 V CB 0.694 32.549 31.823 0.053 0.000 1.039 51 V HN 0.818 nan 8.190 nan 0.000 0.481 52 Y N 0.489 120.871 120.300 0.136 0.000 2.764 52 Y HA 0.791 5.341 4.550 0.000 0.000 0.331 52 Y C -0.591 175.399 175.900 0.149 0.000 1.280 52 Y CA -1.936 56.238 58.100 0.123 0.000 1.065 52 Y CB 1.550 40.047 38.460 0.062 0.000 1.319 52 Y HN 0.547 nan 8.280 nan 0.000 0.453 53 R N 1.232 121.837 120.500 0.175 0.000 2.547 53 R HA 0.220 4.560 4.340 0.000 0.000 0.280 53 R C 0.026 176.375 176.300 0.082 0.000 1.630 53 R CA -0.272 55.880 56.100 0.087 0.000 1.470 53 R CB 1.319 31.672 30.300 0.089 0.000 1.178 53 R HN 0.975 nan 8.270 nan 0.000 0.591 54 E N 0.411 120.625 120.200 0.024 0.000 2.099 54 E HA -0.044 4.306 4.350 0.000 0.000 0.191 54 E C 0.504 176.940 176.600 -0.273 0.000 0.962 54 E CA 0.829 57.155 56.400 -0.123 0.000 0.826 54 E CB 0.335 29.915 29.700 -0.200 0.000 0.788 54 E HN 0.606 nan 8.360 nan 0.000 0.461 55 H N -1.399 117.724 119.070 0.089 0.000 2.562 55 H HA 0.300 4.856 4.556 0.000 0.000 0.267 55 H C 0.283 175.554 175.328 -0.096 0.000 0.959 55 H CA 0.686 56.744 56.048 0.017 0.000 1.204 55 H CB 0.537 30.330 29.762 0.051 0.000 1.430 55 H HN 0.064 nan 8.280 nan 0.000 0.545 56 H N -1.194 117.690 119.070 -0.311 0.000 2.967 56 H HA 0.209 4.765 4.556 0.000 0.000 0.318 56 H C -0.550 174.598 175.328 -0.299 0.000 1.375 56 H CA -0.536 55.207 56.048 -0.509 0.000 1.132 56 H CB 1.504 30.589 29.762 -1.129 0.000 1.848 56 H HN 0.069 nan 8.280 nan 0.000 0.524 57 N N 0.210 118.605 118.700 -0.508 0.000 2.036 57 N HA -0.004 4.736 4.740 0.000 0.000 0.228 57 N C -0.257 175.117 175.510 -0.226 0.000 1.368 57 N CA 0.218 53.105 53.050 -0.273 0.000 0.846 57 N CB 1.223 39.564 38.487 -0.244 0.000 1.145 57 N HN 0.506 nan 8.380 nan 0.000 0.502 58 S N 1.299 116.868 115.700 -0.217 0.000 2.608 58 S HA 0.416 4.886 4.470 0.000 0.000 0.261 58 S C -2.641 171.944 174.600 -0.026 0.000 1.314 58 S CA -0.814 57.343 58.200 -0.071 0.000 0.992 58 S CB 0.361 63.601 63.200 0.067 0.000 0.935 58 S HN -0.083 nan 8.310 nan 0.000 0.564 59 P HA 0.258 nan 4.420 nan 0.000 0.263 59 P C 0.977 178.275 177.300 -0.003 0.000 1.195 59 P CA 1.321 64.413 63.100 -0.013 0.000 0.762 59 P CB -0.022 31.684 31.700 0.009 0.000 0.799 60 G N 1.927 110.703 108.800 -0.041 0.000 2.179 60 G HA2 -0.295 3.666 3.960 0.000 0.000 0.260 60 G HA3 -0.295 3.666 3.960 0.000 0.000 0.260 60 G C -0.236 174.616 174.900 -0.079 0.000 0.977 60 G CA -0.245 44.868 45.100 0.021 0.000 0.641 60 G HN 0.571 nan 8.290 nan 0.000 0.533 61 Y N 0.949 121.044 120.300 -0.342 0.000 2.341 61 Y HA 0.653 5.203 4.550 0.000 0.000 0.340 61 Y C -0.331 175.189 175.900 -0.632 0.000 0.997 61 Y CA -1.186 56.742 58.100 -0.286 0.000 1.149 61 Y CB 0.555 38.962 38.460 -0.088 0.000 1.171 61 Y HN 0.162 nan 8.280 nan 0.000 0.494 62 Y N 3.542 123.515 120.300 -0.544 0.000 2.492 62 Y HA 0.308 4.858 4.550 0.000 0.000 0.346 62 Y C -0.317 175.218 175.900 -0.609 0.000 0.997 62 Y CA -1.379 56.506 58.100 -0.359 0.000 1.025 62 Y CB 1.399 39.726 38.460 -0.221 0.000 1.263 62 Y HN 0.526 nan 8.280 nan 0.000 0.454 63 D N 0.509 120.701 120.400 -0.347 0.000 2.354 63 D HA 0.396 5.036 4.640 0.000 0.000 0.247 63 D C 1.042 177.038 176.300 -0.508 0.000 1.138 63 D CA 1.090 54.764 54.000 -0.543 0.000 0.958 63 D CB 1.549 41.799 40.800 -0.917 0.000 1.144 63 D HN 0.894 nan 8.370 nan 0.000 0.458 64 G N 0.760 109.424 108.800 -0.226 0.000 2.176 64 G HA2 -0.342 3.619 3.960 0.000 0.000 0.253 64 G HA3 -0.342 3.619 3.960 0.000 0.000 0.253 64 G C 1.155 176.128 174.900 0.121 0.000 0.979 64 G CA 0.332 45.520 45.100 0.147 0.000 0.641 64 G HN 0.493 nan 8.290 nan 0.000 0.530 65 R N -1.092 119.363 120.500 -0.075 0.000 2.093 65 R HA 0.131 4.471 4.340 0.000 0.000 0.224 65 R C 0.454 176.635 176.300 -0.199 0.000 1.101 65 R CA 0.727 56.698 56.100 -0.215 0.000 0.979 65 R CB -0.032 30.042 30.300 -0.377 0.000 0.877 65 R HN 0.394 nan 8.270 nan 0.000 0.441 66 Y N 0.000 120.313 120.300 0.022 0.000 2.436 66 Y HA -0.018 4.532 4.550 0.000 0.000 0.336 66 Y C 0.286 176.339 175.900 0.255 0.000 1.049 66 Y CA -0.556 57.581 58.100 0.062 0.000 1.294 66 Y CB 0.239 38.721 38.460 0.036 0.000 1.179 66 Y HN -0.030 nan 8.280 nan 0.000 0.520 67 W N 0.736 122.081 121.300 0.075 0.000 2.568 67 W HA 0.476 5.136 4.660 0.000 0.000 0.396 67 W C 0.117 176.551 176.519 -0.142 0.000 1.554 67 W CA -1.344 55.965 57.345 -0.059 0.000 1.605 67 W CB 0.386 29.789 29.460 -0.096 0.000 1.543 67 W HN 0.259 nan 8.180 nan 0.000 0.692 68 T N 1.168 115.612 114.554 -0.182 0.000 2.829 68 T HA 0.480 4.830 4.350 0.000 0.000 0.282 68 T C -0.254 174.270 174.700 -0.293 0.000 0.990 68 T CA -0.758 61.131 62.100 -0.351 0.000 1.028 68 T CB 0.397 68.943 68.868 -0.537 0.000 0.951 68 T HN 0.391 nan 8.240 nan 0.000 0.460 69 M N 6.232 125.820 119.600 -0.020 0.000 2.219 69 M HA 0.233 4.713 4.480 0.000 0.000 0.353 69 M C -0.340 176.170 176.300 0.350 0.000 1.304 69 M CA -0.590 54.805 55.300 0.157 0.000 1.115 69 M CB 0.368 33.042 32.600 0.123 0.000 1.664 69 M HN 0.794 nan 8.290 nan 0.000 0.459 70 W N 9.028 130.502 121.300 0.290 0.000 2.387 70 W HA 0.206 4.866 4.660 0.000 0.000 0.310 70 W C -0.196 176.424 176.519 0.168 0.000 1.181 70 W CA -0.203 57.328 57.345 0.309 0.000 1.333 70 W CB 0.400 30.014 29.460 0.256 0.000 1.286 70 W HN 0.928 nan 8.180 nan 0.000 0.455 71 K N 1.957 122.184 120.400 -0.287 0.000 1.791 71 K HA -0.309 4.011 4.320 0.000 0.000 0.140 71 K C -0.287 176.289 176.600 -0.040 0.000 1.312 71 K CA 1.368 57.502 56.287 -0.255 0.000 0.382 71 K CB -1.398 30.877 32.500 -0.376 0.000 0.635 71 K HN 0.525 nan 8.250 nan 0.000 0.838 72 L N 1.241 122.465 121.223 0.001 0.000 2.283 72 L HA 0.495 4.835 4.340 0.000 0.000 0.259 72 L C -2.377 174.499 176.870 0.010 0.000 1.027 72 L CA -2.405 52.463 54.840 0.046 0.000 0.828 72 L CB 1.647 43.764 42.059 0.097 0.000 1.380 72 L HN 0.376 nan 8.230 nan 0.000 0.425 73 P HA 0.053 nan 4.420 nan 0.000 0.265 73 P C -0.698 176.340 177.300 -0.436 0.000 1.187 73 P CA 0.276 63.181 63.100 -0.324 0.000 0.766 73 P CB 0.272 31.550 31.700 -0.704 0.000 0.820 74 M N 2.619 122.068 119.600 -0.252 0.000 3.586 74 M HA 0.205 4.685 4.480 0.000 0.000 0.225 74 M C -0.377 175.873 176.300 -0.083 0.000 1.428 74 M CA -0.215 55.026 55.300 -0.098 0.000 1.613 74 M CB -0.943 31.662 32.600 0.008 0.000 1.063 74 M HN 0.164 nan 8.290 nan 0.000 0.593 75 F N 0.880 120.872 119.950 0.070 0.000 2.607 75 F HA 0.209 4.736 4.527 0.000 0.000 0.374 75 F C 1.689 177.519 175.800 0.049 0.000 1.104 75 F CA 1.147 59.181 58.000 0.056 0.000 1.296 75 F CB -0.042 38.976 39.000 0.030 0.000 1.085 75 F HN 0.768 nan 8.300 nan 0.000 0.584 76 G N 1.089 110.024 108.800 0.224 0.000 2.175 76 G HA2 -0.358 3.602 3.960 0.000 0.000 0.265 76 G HA3 -0.358 3.602 3.960 0.000 0.000 0.265 76 G C 0.323 175.278 174.900 0.093 0.000 0.979 76 G CA -0.092 45.088 45.100 0.133 0.000 0.663 76 G HN 0.967 nan 8.290 nan 0.000 0.533 77 C N 1.500 120.850 119.300 0.085 0.000 2.653 77 C HA 0.594 5.054 4.460 0.000 0.000 0.421 77 C C 1.957 176.977 174.990 0.051 0.000 1.334 77 C CA 1.381 60.437 59.018 0.063 0.000 1.885 77 C CB 0.102 27.877 27.740 0.059 0.000 2.645 77 C HN 0.955 nan 8.230 nan 0.000 0.601 78 T N -0.364 114.215 114.554 0.042 0.000 3.087 78 T HA 0.199 4.549 4.350 0.000 0.000 0.283 78 T C -0.469 174.248 174.700 0.028 0.000 0.956 78 T CA -0.055 62.062 62.100 0.029 0.000 0.894 78 T CB -0.117 68.764 68.868 0.022 0.000 1.160 78 T HN 0.707 nan 8.240 nan 0.000 0.532 79 D N 2.429 122.851 120.400 0.036 0.000 2.440 79 D HA 0.383 5.023 4.640 0.000 0.000 0.239 79 D C -1.716 174.610 176.300 0.044 0.000 1.084 79 D CA -2.564 51.458 54.000 0.036 0.000 0.843 79 D CB 2.474 43.295 40.800 0.035 0.000 1.097 79 D HN -0.119 nan 8.370 nan 0.000 0.531 80 P HA -0.127 nan 4.420 nan 0.000 0.219 80 P C 1.037 178.369 177.300 0.053 0.000 1.146 80 P CA 0.752 63.885 63.100 0.055 0.000 0.808 80 P CB 0.237 31.971 31.700 0.057 0.000 0.779 81 A N 0.149 122.995 122.820 0.044 0.000 1.969 81 A HA -0.214 4.106 4.320 0.000 0.000 0.218 81 A C 2.356 179.966 177.584 0.044 0.000 1.169 81 A CA 1.368 53.429 52.037 0.040 0.000 0.635 81 A CB -1.166 17.854 19.000 0.033 0.000 0.810 81 A HN 0.205 nan 8.150 nan 0.000 0.445 82 Q N -0.378 119.451 119.800 0.049 0.000 2.030 82 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 82 Q C 2.146 178.185 176.000 0.065 0.000 0.986 82 Q CA 1.844 57.681 55.803 0.057 0.000 0.843 82 Q CB -0.496 28.277 28.738 0.060 0.000 0.904 82 Q HN 0.487 nan 8.270 nan 0.000 0.420 83 V N 1.356 121.309 119.914 0.064 0.000 2.287 83 V HA -0.282 3.838 4.120 0.000 0.000 0.248 83 V C 2.227 178.349 176.094 0.048 0.000 1.053 83 V CA 1.755 64.094 62.300 0.065 0.000 1.027 83 V CB -0.643 31.223 31.823 0.071 0.000 0.646 83 V HN 0.350 nan 8.190 nan 0.000 0.447 84 L N -0.021 121.230 121.223 0.046 0.000 2.141 84 L HA -0.142 4.198 4.340 0.000 0.000 0.209 84 L C 2.502 179.378 176.870 0.010 0.000 1.094 84 L CA 1.371 56.230 54.840 0.031 0.000 0.763 84 L CB -0.714 41.368 42.059 0.039 0.000 0.908 84 L HN 0.425 nan 8.230 nan 0.000 0.437 85 N N -0.076 118.638 118.700 0.024 0.000 2.142 85 N HA -0.172 4.568 4.740 0.000 0.000 0.186 85 N C 1.735 177.260 175.510 0.025 0.000 1.023 85 N CA 1.083 54.147 53.050 0.023 0.000 0.852 85 N CB 0.189 38.701 38.487 0.042 0.000 0.998 85 N HN 0.293 nan 8.380 nan 0.000 0.424 86 E N 1.167 121.402 120.200 0.059 0.000 2.110 86 E HA -0.152 4.198 4.350 0.000 0.000 0.193 86 E C 2.020 178.539 176.600 -0.134 0.000 0.988 86 E CA 0.323 56.785 56.400 0.103 0.000 0.804 86 E CB -0.470 29.371 29.700 0.235 0.000 0.745 86 E HN 0.278 nan 8.360 nan 0.000 0.458 87 L N 1.873 123.016 121.223 -0.134 0.000 2.042 87 L HA -0.183 4.157 4.340 0.000 0.000 0.210 87 L C 1.933 178.642 176.870 -0.269 0.000 1.076 87 L CA 1.841 56.548 54.840 -0.222 0.000 0.749 87 L CB -0.349 41.646 42.059 -0.108 0.000 0.893 87 L HN -0.060 nan 8.230 nan 0.000 0.432 88 E N -0.259 119.838 120.200 -0.172 0.000 2.106 88 E HA -0.233 4.117 4.350 0.000 0.000 0.192 88 E C 2.126 178.603 176.600 -0.205 0.000 0.984 88 E CA 1.183 57.479 56.400 -0.174 0.000 0.806 88 E CB -0.138 29.508 29.700 -0.091 0.000 0.750 88 E HN 0.673 nan 8.360 nan 0.000 0.458 89 E N 0.048 120.149 120.200 -0.166 0.000 2.072 89 E HA -0.152 4.198 4.350 0.000 0.000 0.191 89 E C 2.187 178.546 176.600 -0.402 0.000 0.985 89 E CA 0.875 57.212 56.400 -0.105 0.000 0.801 89 E CB -0.066 29.737 29.700 0.173 0.000 0.750 89 E HN 0.202 nan 8.360 nan 0.000 0.452 90 C N 1.068 119.789 119.300 -0.965 0.000 2.429 90 C HA -0.115 4.345 4.460 0.000 0.000 0.277 90 C C 2.472 177.049 174.990 -0.689 0.000 1.262 90 C CA 1.096 59.264 59.018 -1.416 0.000 1.733 90 C CB -0.639 26.135 27.740 -1.610 0.000 2.010 90 C HN 0.343 nan 8.230 nan 0.000 0.483 91 K N 0.397 120.448 120.400 -0.581 0.000 2.063 91 K HA -0.209 4.111 4.320 0.000 0.000 0.208 91 K C 2.269 178.623 176.600 -0.409 0.000 1.048 91 K CA 1.777 57.703 56.287 -0.602 0.000 0.928 91 K CB -0.254 31.835 32.500 -0.684 0.000 0.713 91 K HN 0.546 nan 8.250 nan 0.000 0.442 92 K N 1.122 121.337 120.400 -0.307 0.000 2.097 92 K HA -0.205 4.115 4.320 0.000 0.000 0.205 92 K C 2.005 178.485 176.600 -0.201 0.000 1.050 92 K CA 1.592 57.756 56.287 -0.205 0.000 0.938 92 K CB 0.138 32.553 32.500 -0.141 0.000 0.718 92 K HN 0.094 nan 8.250 nan 0.000 0.442 93 E N -1.005 119.055 120.200 -0.233 0.000 2.170 93 E HA -0.095 4.256 4.350 0.000 0.000 0.191 93 E C -0.402 175.878 176.600 -0.532 0.000 0.981 93 E CA 0.666 56.877 56.400 -0.314 0.000 0.830 93 E CB 0.281 29.877 29.700 -0.174 0.000 0.775 93 E HN 0.260 nan 8.360 nan 0.000 0.470 94 Y N -0.018 120.125 120.300 -0.263 0.000 2.584 94 Y HA 0.281 4.831 4.550 0.000 0.000 0.358 94 Y C -2.023 173.763 175.900 -0.190 0.000 1.028 94 Y CA -2.071 55.896 58.100 -0.222 0.000 1.148 94 Y CB 1.642 39.912 38.460 -0.317 0.000 1.126 94 Y HN 0.118 nan 8.280 nan 0.000 0.658 95 P HA -0.103 nan 4.420 nan 0.000 0.229 95 P C 0.574 177.950 177.300 0.127 0.000 1.160 95 P CA 1.204 64.304 63.100 0.001 0.000 0.777 95 P CB 0.439 32.123 31.700 -0.026 0.000 0.814 96 N N -0.205 118.537 118.700 0.070 0.000 2.322 96 N HA 0.121 4.861 4.740 0.000 0.000 0.194 96 N C 0.354 175.835 175.510 -0.048 0.000 1.126 96 N CA -0.166 52.894 53.050 0.017 0.000 0.845 96 N CB -0.074 38.429 38.487 0.027 0.000 0.976 96 N HN -0.024 nan 8.380 nan 0.000 0.475 97 A N 0.287 123.114 122.820 0.013 0.000 2.311 97 A HA 0.663 4.983 4.320 0.000 0.000 0.334 97 A C -0.776 176.702 177.584 -0.177 0.000 1.139 97 A CA -0.683 51.314 52.037 -0.067 0.000 0.830 97 A CB 0.536 19.566 19.000 0.050 0.000 1.234 97 A HN 0.107 nan 8.150 nan 0.000 0.483 98 F N 0.285 120.099 119.950 -0.226 0.000 2.399 98 F HA 0.512 5.039 4.527 0.000 0.000 0.342 98 F C 0.301 176.085 175.800 -0.027 0.000 1.106 98 F CA 0.398 58.280 58.000 -0.196 0.000 1.196 98 F CB 0.858 39.641 39.000 -0.363 0.000 1.163 98 F HN 0.232 nan 8.300 nan 0.000 0.547 99 I N 3.749 124.520 120.570 0.335 0.000 2.499 99 I HA 0.461 4.631 4.170 0.000 0.000 0.288 99 I C -0.640 175.645 176.117 0.279 0.000 1.048 99 I CA -0.873 60.613 61.300 0.310 0.000 1.062 99 I CB 2.019 40.106 38.000 0.144 0.000 1.238 99 I HN 0.604 nan 8.210 nan 0.000 0.426 100 R N 6.003 126.655 120.500 0.254 0.000 2.854 100 R HA 0.811 5.152 4.340 0.000 0.000 0.271 100 R C -1.440 174.760 176.300 -0.168 0.000 0.996 100 R CA -0.882 55.205 56.100 -0.022 0.000 0.961 100 R CB 2.113 32.341 30.300 -0.120 0.000 1.182 100 R HN 0.463 nan 8.270 nan 0.000 0.479 101 I N 3.233 123.527 120.570 -0.461 0.000 2.377 101 I HA 0.409 4.579 4.170 0.000 0.000 0.293 101 I C 0.166 176.029 176.117 -0.423 0.000 0.987 101 I CA -1.071 59.955 61.300 -0.456 0.000 1.185 101 I CB 1.647 39.255 38.000 -0.653 0.000 1.341 101 I HN 0.595 nan 8.210 nan 0.000 0.455 102 I N 2.056 122.461 120.570 -0.276 0.000 3.002 102 I HA 0.954 5.124 4.170 0.000 0.000 0.310 102 I C -0.324 175.624 176.117 -0.282 0.000 1.087 102 I CA -0.780 60.329 61.300 -0.318 0.000 1.017 102 I CB 2.326 40.057 38.000 -0.447 0.000 1.226 102 I HN 0.553 nan 8.210 nan 0.000 0.443 103 G N 2.852 111.463 108.800 -0.316 0.000 2.687 103 G HA2 0.671 4.631 3.960 0.000 0.000 0.301 103 G HA3 0.671 4.631 3.960 0.000 0.000 0.301 103 G C -1.642 173.060 174.900 -0.329 0.000 1.416 103 G CA -0.420 44.572 45.100 -0.179 0.000 1.005 103 G HN 0.442 nan 8.290 nan 0.000 0.509 104 F N 1.228 121.150 119.950 -0.047 0.000 2.399 104 F HA 0.392 4.919 4.527 0.000 0.000 0.334 104 F C 0.285 176.060 175.800 -0.043 0.000 1.097 104 F CA -0.734 57.218 58.000 -0.081 0.000 1.076 104 F CB 2.200 41.194 39.000 -0.009 0.000 1.162 104 F HN 0.279 nan 8.300 nan 0.000 0.495 105 D N 1.032 121.464 120.400 0.053 0.000 2.392 105 D HA 0.123 4.764 4.640 0.000 0.000 0.228 105 D C 0.692 177.096 176.300 0.175 0.000 1.074 105 D CA -0.167 53.931 54.000 0.164 0.000 0.838 105 D CB 1.512 42.327 40.800 0.024 0.000 1.067 105 D HN 0.536 nan 8.370 nan 0.000 0.511 106 S N 3.343 119.162 115.700 0.198 0.000 2.489 106 S HA -0.070 4.401 4.470 0.000 0.000 0.228 106 S C 1.293 175.953 174.600 0.100 0.000 0.995 106 S CA 0.171 58.452 58.200 0.135 0.000 0.934 106 S CB 0.044 63.324 63.200 0.135 0.000 0.771 106 S HN 0.400 nan 8.310 nan 0.000 0.522 107 N N 2.174 120.941 118.700 0.113 0.000 2.171 107 N HA 0.057 4.798 4.740 0.000 0.000 0.184 107 N C 1.755 177.307 175.510 0.069 0.000 1.021 107 N CA 1.045 54.146 53.050 0.085 0.000 0.854 107 N CB -0.224 38.320 38.487 0.094 0.000 0.994 107 N HN 0.538 nan 8.380 nan 0.000 0.426 108 R N 0.630 121.175 120.500 0.075 0.000 2.254 108 R HA 0.136 4.476 4.340 0.000 0.000 0.195 108 R C -0.114 176.213 176.300 0.045 0.000 0.957 108 R CA -0.077 56.053 56.100 0.051 0.000 1.024 108 R CB 0.285 30.610 30.300 0.042 0.000 0.952 108 R HN 0.191 nan 8.270 nan 0.000 0.484 109 E N 0.789 121.027 120.200 0.063 0.000 2.252 109 E HA -0.179 4.171 4.350 0.000 0.000 0.218 109 E C -1.565 175.077 176.600 0.069 0.000 1.253 109 E CA 0.083 56.527 56.400 0.073 0.000 0.705 109 E CB -0.565 29.165 29.700 0.050 0.000 1.172 109 E HN -0.005 nan 8.360 nan 0.000 0.369 110 V N 1.704 121.648 119.914 0.050 0.000 2.686 110 V HA 0.183 4.303 4.120 0.000 0.000 0.306 110 V C -0.004 176.036 176.094 -0.091 0.000 1.065 110 V CA -0.801 61.487 62.300 -0.020 0.000 0.894 110 V CB 2.041 33.825 31.823 -0.065 0.000 1.004 110 V HN 0.214 nan 8.190 nan 0.000 0.424 111 Q N 1.945 121.654 119.800 -0.151 0.000 2.297 111 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 111 Q C 0.236 176.006 176.000 -0.385 0.000 1.006 111 Q CA -0.230 55.370 55.803 -0.337 0.000 0.896 111 Q CB 0.962 29.464 28.738 -0.394 0.000 1.186 111 Q HN 0.846 nan 8.270 nan 0.000 0.392 112 C N 2.849 121.786 119.300 -0.606 0.000 2.912 112 C HA 0.305 4.765 4.460 0.000 0.000 0.274 112 C C 0.265 174.973 174.990 -0.471 0.000 1.248 112 C CA -0.144 58.428 59.018 -0.743 0.000 1.694 112 C CB 0.185 26.896 27.740 -1.715 0.000 2.024 112 C HN 0.648 nan 8.230 nan 0.000 0.605 113 I N 0.327 120.703 120.570 -0.323 0.000 2.582 113 I HA 0.477 4.647 4.170 0.000 0.000 0.292 113 I C -0.426 175.644 176.117 -0.078 0.000 1.066 113 I CA 0.179 61.456 61.300 -0.039 0.000 1.053 113 I CB 1.635 39.725 38.000 0.150 0.000 1.241 113 I HN -0.027 nan 8.210 nan 0.000 0.421 114 S N 6.802 122.522 115.700 0.034 0.000 2.584 114 S HA 0.807 5.277 4.470 0.000 0.000 0.280 114 S C -1.482 173.182 174.600 0.106 0.000 1.162 114 S CA -0.458 57.708 58.200 -0.057 0.000 0.951 114 S CB 0.759 63.864 63.200 -0.157 0.000 1.108 114 S HN 0.496 nan 8.310 nan 0.000 0.464 115 F N 2.375 122.299 119.950 -0.042 0.000 2.688 115 F HA 0.674 5.201 4.527 0.000 0.000 0.308 115 F C -1.440 174.371 175.800 0.018 0.000 1.117 115 F CA -1.280 56.721 58.000 0.002 0.000 0.976 115 F CB 0.417 39.434 39.000 0.028 0.000 1.291 115 F HN 0.423 nan 8.300 nan 0.000 0.439 116 I N 3.112 123.797 120.570 0.191 0.000 2.533 116 I HA 0.548 4.718 4.170 0.000 0.000 0.284 116 I C 0.639 176.866 176.117 0.183 0.000 1.109 116 I CA 0.380 61.744 61.300 0.107 0.000 1.412 116 I CB 1.356 39.377 38.000 0.034 0.000 1.396 116 I HN 0.884 nan 8.210 nan 0.000 0.543 117 A N 6.706 129.586 122.820 0.100 0.000 2.259 117 A HA 0.225 4.545 4.320 0.000 0.000 0.213 117 A C -0.103 177.598 177.584 0.194 0.000 1.209 117 A CA 0.181 52.315 52.037 0.163 0.000 0.910 117 A CB 0.047 19.076 19.000 0.048 0.000 0.946 117 A HN 0.687 nan 8.150 nan 0.000 0.497 118 Y N -0.252 120.055 120.300 0.011 0.000 2.519 118 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 118 Y C -1.497 174.370 175.900 -0.054 0.000 1.089 118 Y CA -0.991 57.093 58.100 -0.026 0.000 1.025 118 Y CB 1.204 39.630 38.460 -0.057 0.000 1.318 118 Y HN -0.044 nan 8.280 nan 0.000 0.452 119 K N 6.856 126.712 120.400 -0.907 0.000 2.427 119 K HA 0.470 4.790 4.320 0.000 0.000 0.252 119 K C -2.793 173.160 176.600 -1.079 0.000 0.931 119 K CA -2.025 53.794 56.287 -0.781 0.000 0.793 119 K CB 2.386 34.672 32.500 -0.357 0.000 1.211 119 K HN 0.397 nan 8.250 nan 0.000 0.426 120 P HA 0.044 nan 4.420 nan 0.000 0.277 120 P C -0.765 176.423 177.300 -0.187 0.000 1.276 120 P CA -0.489 62.327 63.100 -0.473 0.000 0.788 120 P CB 0.329 31.765 31.700 -0.440 0.000 1.114 121 A N -0.442 122.342 122.820 -0.060 0.000 2.548 121 A HA 0.398 4.718 4.320 0.000 0.000 0.247 121 A C 1.376 178.978 177.584 0.029 0.000 1.067 121 A CA 0.768 52.798 52.037 -0.011 0.000 0.757 121 A CB -1.745 17.253 19.000 -0.003 0.000 0.996 121 A HN 0.923 nan 8.150 nan 0.000 0.504 122 G N 0.719 109.494 108.800 -0.041 0.000 2.141 122 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 122 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 122 G C -0.112 174.608 174.900 -0.300 0.000 0.982 122 G CA 0.720 45.722 45.100 -0.162 0.000 0.662 122 G HN 0.864 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.292 120.300 -0.014 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.150 58.100 0.082 0.000 1.940 123 Y CB 0.000 38.549 38.460 0.149 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758