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 3czy_1_B DATA FIRST_RESID 10 DATA SEQUENCE PQDLSEALKE ATKEVHTQAE NAEFMRNFQK GQVTRDGFKL VMASLYHIYV DATA SEQUENCE ALEEEIERNK ESPVFAPVYF PEELHRKAAL EQDLAFWYGP RWQEVIPYTP DATA SEQUENCE AMQRYVKRLH EVGRTEPELL VAHAYTRYLG DLSGGQVLKK IAQKALDLPS DATA SEQUENCE SGEGLAFFTF PNIASATKFK QLYRSRMNSL EMTPAVRQRV IEEAKTAFLL DATA SEQUENCE NIQLFEELQE LLTH 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.287 177.300 -0.022 0.000 1.155 10 P CA 0.000 63.088 63.100 -0.019 0.000 0.800 10 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 11 Q N -0.002 119.786 119.800 -0.020 0.000 2.030 11 Q HA -0.066 4.280 4.340 0.011 0.000 0.204 11 Q C -0.074 175.911 176.000 -0.026 0.000 0.986 11 Q CA 1.667 57.457 55.803 -0.021 0.000 0.843 11 Q CB -0.386 28.341 28.738 -0.017 0.000 0.904 11 Q HN 0.385 nan 8.270 nan 0.000 0.420 12 D N 0.324 120.707 120.400 -0.027 0.000 2.533 12 D HA -0.092 4.555 4.640 0.011 0.000 0.236 12 D C 1.047 177.321 176.300 -0.044 0.000 1.137 12 D CA 0.072 54.052 54.000 -0.033 0.000 0.867 12 D CB 0.828 41.610 40.800 -0.029 0.000 1.170 12 D HN 0.168 nan 8.370 nan 0.000 0.474 13 L N 3.802 124.993 121.223 -0.053 0.000 2.043 13 L HA -0.275 4.072 4.340 0.011 0.000 0.212 13 L C 2.264 179.070 176.870 -0.106 0.000 1.075 13 L CA 2.177 56.972 54.840 -0.074 0.000 0.752 13 L CB -0.871 41.145 42.059 -0.072 0.000 0.891 13 L HN 0.527 nan 8.230 nan 0.000 0.432 14 S N -1.465 114.183 115.700 -0.087 0.000 2.370 14 S HA -0.195 4.281 4.470 0.011 0.000 0.226 14 S C 1.799 176.360 174.600 -0.066 0.000 1.033 14 S CA 1.258 59.407 58.200 -0.085 0.000 1.011 14 S CB -0.683 62.507 63.200 -0.017 0.000 0.852 14 S HN 0.598 nan 8.310 nan 0.000 0.457 15 E N 1.913 122.086 120.200 -0.044 0.000 2.072 15 E HA 0.047 4.403 4.350 0.011 0.000 0.190 15 E C 2.557 179.132 176.600 -0.042 0.000 0.982 15 E CA 1.060 57.443 56.400 -0.029 0.000 0.803 15 E CB -0.660 29.027 29.700 -0.022 0.000 0.755 15 E HN 0.667 nan 8.360 nan 0.000 0.453 16 A N 1.572 124.359 122.820 -0.056 0.000 1.908 16 A HA -0.160 4.167 4.320 0.011 0.000 0.218 16 A C 2.367 179.905 177.584 -0.077 0.000 1.181 16 A CA 1.125 53.127 52.037 -0.058 0.000 0.627 16 A CB -0.760 18.206 19.000 -0.055 0.000 0.818 16 A HN 0.144 nan 8.150 nan 0.000 0.445 17 L N -0.918 120.224 121.223 -0.135 0.000 2.017 17 L HA -0.200 4.146 4.340 0.011 0.000 0.208 17 L C 2.668 179.498 176.870 -0.067 0.000 1.073 17 L CA 1.967 56.692 54.840 -0.192 0.000 0.745 17 L CB -0.368 41.355 42.059 -0.560 0.000 0.894 17 L HN 0.430 nan 8.230 nan 0.000 0.432 18 K N 0.110 120.498 120.400 -0.020 0.000 2.026 18 K HA -0.256 4.071 4.320 0.011 0.000 0.208 18 K C 2.082 178.683 176.600 0.002 0.000 1.048 18 K CA 1.731 58.059 56.287 0.069 0.000 0.929 18 K CB 0.025 32.569 32.500 0.074 0.000 0.713 18 K HN 0.225 nan 8.250 nan 0.000 0.439 19 E N -0.266 119.922 120.200 -0.020 0.000 2.077 19 E HA -0.168 4.188 4.350 0.011 0.000 0.193 19 E C 1.691 178.264 176.600 -0.045 0.000 0.989 19 E CA 1.127 57.509 56.400 -0.030 0.000 0.800 19 E CB -0.094 29.590 29.700 -0.027 0.000 0.746 19 E HN 0.404 nan 8.360 nan 0.000 0.452 20 A N 0.089 122.880 122.820 -0.049 0.000 2.015 20 A HA -0.119 4.208 4.320 0.011 0.000 0.219 20 A C 2.227 179.754 177.584 -0.096 0.000 1.163 20 A CA 1.813 53.816 52.037 -0.058 0.000 0.646 20 A CB -0.579 18.393 19.000 -0.048 0.000 0.806 20 A HN 0.445 nan 8.150 nan 0.000 0.448 21 T N -3.556 110.920 114.554 -0.130 0.000 3.069 21 T HA 0.200 4.556 4.350 0.011 0.000 0.252 21 T C 1.437 175.948 174.700 -0.313 0.000 1.053 21 T CA 0.599 62.509 62.100 -0.316 0.000 0.964 21 T CB 0.130 68.715 68.868 -0.473 0.000 1.005 21 T HN 0.433 nan 8.240 nan 0.000 0.532 22 K N 1.616 121.928 120.400 -0.147 0.000 2.032 22 K HA -0.194 4.132 4.320 0.011 0.000 0.209 22 K C 2.312 178.881 176.600 -0.053 0.000 1.048 22 K CA 1.750 57.986 56.287 -0.083 0.000 0.927 22 K CB -0.123 32.347 32.500 -0.051 0.000 0.712 22 K HN 0.577 nan 8.250 nan 0.000 0.441 23 E N 0.257 120.416 120.200 -0.068 0.000 2.031 23 E HA -0.174 4.182 4.350 0.011 0.000 0.193 23 E C 1.881 178.454 176.600 -0.045 0.000 0.994 23 E CA 1.818 58.194 56.400 -0.040 0.000 0.800 23 E CB -0.006 29.672 29.700 -0.037 0.000 0.752 23 E HN 0.270 nan 8.360 nan 0.000 0.447 24 V N -0.671 119.172 119.914 -0.118 0.000 2.490 24 V HA -0.215 3.911 4.120 0.011 0.000 0.250 24 V C 2.563 178.626 176.094 -0.051 0.000 1.061 24 V CA 2.148 64.386 62.300 -0.103 0.000 1.064 24 V CB -1.002 30.732 31.823 -0.148 0.000 0.670 24 V HN 0.381 nan 8.190 nan 0.000 0.461 25 H N 1.365 120.283 119.070 -0.253 0.000 2.353 25 H HA -0.131 4.432 4.556 0.011 0.000 0.300 25 H C 2.307 177.681 175.328 0.078 0.000 1.090 25 H CA 2.353 58.413 56.048 0.021 0.000 1.327 25 H CB -0.269 29.495 29.762 0.005 0.000 1.383 25 H HN 0.508 nan 8.280 nan 0.000 0.508 26 T N 1.151 115.802 114.554 0.160 0.000 2.720 26 T HA -0.163 4.194 4.350 0.011 0.000 0.268 26 T C 2.094 176.829 174.700 0.059 0.000 1.037 26 T CA 1.477 63.645 62.100 0.112 0.000 1.144 26 T CB -0.158 68.756 68.868 0.077 0.000 0.864 26 T HN 0.486 nan 8.240 nan 0.000 0.444 27 Q N 0.573 120.402 119.800 0.048 0.000 2.096 27 Q HA -0.074 4.273 4.340 0.011 0.000 0.204 27 Q C 2.751 178.783 176.000 0.053 0.000 0.982 27 Q CA 1.486 57.318 55.803 0.048 0.000 0.850 27 Q CB -0.347 28.421 28.738 0.050 0.000 0.901 27 Q HN 0.575 nan 8.270 nan 0.000 0.422 28 A N 1.345 124.196 122.820 0.051 0.000 1.902 28 A HA -0.231 4.096 4.320 0.011 0.000 0.217 28 A C 1.799 179.368 177.584 -0.026 0.000 1.181 28 A CA 1.515 53.571 52.037 0.031 0.000 0.623 28 A CB -0.430 18.584 19.000 0.023 0.000 0.818 28 A HN 0.349 nan 8.150 nan 0.000 0.443 29 E N -0.379 119.792 120.200 -0.049 0.000 2.204 29 E HA -0.191 4.166 4.350 0.011 0.000 0.195 29 E C 1.431 178.041 176.600 0.017 0.000 0.990 29 E CA 1.315 57.707 56.400 -0.013 0.000 0.821 29 E CB -0.236 29.488 29.700 0.040 0.000 0.750 29 E HN 0.724 nan 8.360 nan 0.000 0.477 30 N N 0.086 118.803 118.700 0.029 0.000 2.422 30 N HA 0.062 4.808 4.740 0.011 0.000 0.181 30 N C -0.107 175.430 175.510 0.046 0.000 1.080 30 N CA 0.072 53.145 53.050 0.038 0.000 0.893 30 N CB 0.352 38.864 38.487 0.040 0.000 0.973 30 N HN 0.035 nan 8.380 nan 0.000 0.456 31 A N 0.866 123.718 122.820 0.054 0.000 2.511 31 A HA -0.042 4.285 4.320 0.011 0.000 0.242 31 A C 1.310 178.947 177.584 0.089 0.000 1.069 31 A CA -0.086 52.002 52.037 0.086 0.000 0.763 31 A CB 0.192 19.263 19.000 0.117 0.000 1.001 31 A HN 0.371 nan 8.150 nan 0.000 0.498 32 E N 1.666 121.933 120.200 0.111 0.000 2.070 32 E HA -0.249 4.107 4.350 0.011 0.000 0.197 32 E C 1.369 178.038 176.600 0.115 0.000 1.004 32 E CA 1.933 58.395 56.400 0.102 0.000 0.805 32 E CB -0.191 29.580 29.700 0.118 0.000 0.744 32 E HN 0.827 nan 8.360 nan 0.000 0.451 33 F N 0.390 120.366 119.950 0.043 0.000 2.126 33 F HA -0.244 4.288 4.527 0.010 0.000 0.299 33 F C 2.204 177.987 175.800 -0.028 0.000 1.096 33 F CA 1.403 59.423 58.000 0.033 0.000 1.255 33 F CB 0.013 39.054 39.000 0.068 0.000 0.997 33 F HN 0.103 nan 8.300 nan 0.000 0.479 34 M N -0.224 119.398 119.600 0.036 0.000 2.156 34 M HA -0.107 4.379 4.480 0.011 0.000 0.264 34 M C 2.207 178.507 176.300 0.000 0.000 1.067 34 M CA 1.450 56.718 55.300 -0.054 0.000 1.131 34 M CB -1.187 31.349 32.600 -0.108 0.000 1.368 34 M HN 0.127 nan 8.290 nan 0.000 0.416 35 R N 0.407 120.910 120.500 0.004 0.000 2.091 35 R HA -0.144 4.203 4.340 0.011 0.000 0.238 35 R C 1.919 178.208 176.300 -0.019 0.000 1.136 35 R CA 1.793 57.897 56.100 0.006 0.000 0.959 35 R CB -0.565 29.742 30.300 0.012 0.000 0.856 35 R HN 0.569 nan 8.270 nan 0.000 0.437 36 N N -0.132 118.530 118.700 -0.062 0.000 2.142 36 N HA -0.169 4.577 4.740 0.011 0.000 0.186 36 N C 1.611 177.041 175.510 -0.135 0.000 1.023 36 N CA 0.963 53.943 53.050 -0.116 0.000 0.852 36 N CB -0.194 38.191 38.487 -0.171 0.000 0.998 36 N HN 0.069 nan 8.380 nan 0.000 0.424 37 F N 2.055 121.817 119.950 -0.313 0.000 2.102 37 F HA -0.180 4.352 4.527 0.010 0.000 0.298 37 F C 2.590 178.321 175.800 -0.115 0.000 1.105 37 F CA 1.479 59.332 58.000 -0.246 0.000 1.239 37 F CB -0.144 38.708 39.000 -0.247 0.000 0.991 37 F HN 0.024 nan 8.300 nan 0.000 0.474 38 Q N -0.289 119.596 119.800 0.142 0.000 2.170 38 Q HA -0.201 4.146 4.340 0.011 0.000 0.203 38 Q C 1.238 177.228 176.000 -0.017 0.000 0.976 38 Q CA 1.271 57.130 55.803 0.094 0.000 0.858 38 Q CB 0.023 28.816 28.738 0.091 0.000 0.907 38 Q HN 0.144 nan 8.270 nan 0.000 0.433 39 K N -0.994 119.376 120.400 -0.050 0.000 2.437 39 K HA 0.142 4.469 4.320 0.011 0.000 0.198 39 K C 0.330 176.863 176.600 -0.112 0.000 1.024 39 K CA 0.593 56.840 56.287 -0.066 0.000 1.148 39 K CB 0.489 32.960 32.500 -0.048 0.000 0.860 39 K HN 0.315 nan 8.250 nan 0.000 0.515 40 G N 0.928 109.618 108.800 -0.183 0.000 2.176 40 G HA2 -0.276 3.690 3.960 0.011 0.000 0.252 40 G HA3 -0.276 3.690 3.960 0.011 0.000 0.252 40 G C 0.499 175.275 174.900 -0.205 0.000 1.024 40 G CA 0.180 45.141 45.100 -0.231 0.000 0.755 40 G HN 0.277 nan 8.290 nan 0.000 0.507 41 Q N -0.947 118.733 119.800 -0.199 0.000 2.319 41 Q HA 0.260 4.607 4.340 0.011 0.000 0.202 41 Q C 1.392 177.294 176.000 -0.164 0.000 0.896 41 Q CA 0.071 55.784 55.803 -0.151 0.000 0.942 41 Q CB 0.726 29.395 28.738 -0.115 0.000 1.083 41 Q HN 0.557 nan 8.270 nan 0.000 0.510 42 V N 2.761 122.534 119.914 -0.235 0.000 2.715 42 V HA 0.100 4.227 4.120 0.011 0.000 0.299 42 V C 0.468 176.511 176.094 -0.085 0.000 1.054 42 V CA 0.228 62.432 62.300 -0.161 0.000 1.077 42 V CB 1.140 32.882 31.823 -0.136 0.000 0.972 42 V HN 0.420 nan 8.190 nan 0.000 0.484 43 T N 3.965 118.516 114.554 -0.005 0.000 2.897 43 T HA 0.406 4.762 4.350 0.011 0.000 0.278 43 T C 1.184 175.910 174.700 0.043 0.000 0.981 43 T CA -0.562 61.545 62.100 0.011 0.000 0.973 43 T CB 0.928 69.815 68.868 0.031 0.000 1.092 43 T HN 0.612 nan 8.240 nan 0.000 0.543 44 R N 0.268 120.791 120.500 0.038 0.000 2.091 44 R HA -0.113 4.233 4.340 0.011 0.000 0.238 44 R C 1.907 178.215 176.300 0.014 0.000 1.136 44 R CA 1.906 58.029 56.100 0.038 0.000 0.959 44 R CB -0.424 29.959 30.300 0.138 0.000 0.856 44 R HN 0.695 nan 8.270 nan 0.000 0.437 45 D N -0.422 120.005 120.400 0.045 0.000 2.117 45 D HA -0.113 4.533 4.640 0.011 0.000 0.197 45 D C 1.879 178.239 176.300 0.100 0.000 0.987 45 D CA 1.605 55.637 54.000 0.053 0.000 0.829 45 D CB -0.344 40.498 40.800 0.069 0.000 0.961 45 D HN 0.392 nan 8.370 nan 0.000 0.460 46 G N 0.181 109.078 108.800 0.161 0.000 2.402 46 G HA2 -0.264 3.703 3.960 0.011 0.000 0.216 46 G HA3 -0.264 3.703 3.960 0.011 0.000 0.216 46 G C 1.492 176.582 174.900 0.317 0.000 1.162 46 G CA 0.153 45.430 45.100 0.295 0.000 0.777 46 G HN 0.203 nan 8.290 nan 0.000 0.539 47 F N 1.502 121.484 119.950 0.053 0.000 2.134 47 F HA 0.055 4.587 4.527 0.008 0.000 0.299 47 F C 2.699 178.368 175.800 -0.219 0.000 1.097 47 F CA 1.646 59.623 58.000 -0.038 0.000 1.264 47 F CB -0.034 38.822 39.000 -0.240 0.000 1.001 47 F HN 0.029 nan 8.300 nan 0.000 0.479 48 K N 0.143 120.402 120.400 -0.235 0.000 2.063 48 K HA -0.179 4.147 4.320 0.011 0.000 0.208 48 K C 2.128 178.728 176.600 0.000 0.000 1.048 48 K CA 1.702 57.832 56.287 -0.262 0.000 0.928 48 K CB -0.442 31.879 32.500 -0.299 0.000 0.713 48 K HN 0.336 nan 8.250 nan 0.000 0.442 49 L N 0.534 121.788 121.223 0.051 0.000 2.046 49 L HA -0.214 4.133 4.340 0.011 0.000 0.208 49 L C 2.328 179.183 176.870 -0.025 0.000 1.077 49 L CA 0.994 55.878 54.840 0.074 0.000 0.747 49 L CB -0.430 41.678 42.059 0.082 0.000 0.896 49 L HN 0.030 nan 8.230 nan 0.000 0.432 50 V N -0.445 119.424 119.914 -0.074 0.000 2.295 50 V HA -0.328 3.799 4.120 0.011 0.000 0.246 50 V C 2.587 178.524 176.094 -0.262 0.000 1.049 50 V CA 1.683 63.900 62.300 -0.138 0.000 1.024 50 V CB -0.402 31.381 31.823 -0.067 0.000 0.648 50 V HN 0.375 nan 8.190 nan 0.000 0.447 51 M N -0.246 119.124 119.600 -0.383 0.000 2.117 51 M HA -0.127 4.360 4.480 0.011 0.000 0.262 51 M C 2.437 178.632 176.300 -0.175 0.000 1.065 51 M CA 2.214 57.294 55.300 -0.366 0.000 1.114 51 M CB -1.483 30.881 32.600 -0.393 0.000 1.361 51 M HN 0.417 nan 8.290 nan 0.000 0.408 52 A N 0.155 122.939 122.820 -0.059 0.000 1.902 52 A HA -0.132 4.195 4.320 0.011 0.000 0.217 52 A C 2.503 180.096 177.584 0.014 0.000 1.181 52 A CA 2.210 54.227 52.037 -0.033 0.000 0.623 52 A CB -0.844 18.174 19.000 0.030 0.000 0.818 52 A HN 0.496 nan 8.150 nan 0.000 0.443 53 S N 0.058 115.763 115.700 0.008 0.000 2.353 53 S HA -0.149 4.327 4.470 0.011 0.000 0.222 53 S C 1.844 176.382 174.600 -0.102 0.000 1.035 53 S CA 1.608 59.806 58.200 -0.004 0.000 1.025 53 S CB -0.554 62.561 63.200 -0.143 0.000 0.902 53 S HN 0.500 nan 8.310 nan 0.000 0.440 54 L N -0.066 121.046 121.223 -0.186 0.000 2.042 54 L HA -0.167 4.179 4.340 0.011 0.000 0.210 54 L C 2.388 179.212 176.870 -0.076 0.000 1.076 54 L CA 1.683 56.396 54.840 -0.211 0.000 0.749 54 L CB -0.628 41.185 42.059 -0.410 0.000 0.893 54 L HN 0.352 nan 8.230 nan 0.000 0.432 55 Y N 0.493 120.671 120.300 -0.204 0.000 2.097 55 Y HA -0.337 4.222 4.550 0.016 0.000 0.282 55 Y C 2.609 178.413 175.900 -0.159 0.000 1.152 55 Y CA 2.025 60.016 58.100 -0.181 0.000 1.136 55 Y CB -0.538 37.761 38.460 -0.269 0.000 0.975 55 Y HN 0.196 nan 8.280 nan 0.000 0.498 56 H N -0.464 118.494 119.070 -0.186 0.000 2.352 56 H HA -0.170 4.392 4.556 0.011 0.000 0.299 56 H C 2.271 177.388 175.328 -0.351 0.000 1.097 56 H CA 2.112 57.978 56.048 -0.304 0.000 1.311 56 H CB -0.239 29.474 29.762 -0.081 0.000 1.377 56 H HN 0.359 nan 8.280 nan 0.000 0.504 57 I N -0.420 119.984 120.570 -0.276 0.000 2.179 57 I HA -0.299 3.878 4.170 0.011 0.000 0.242 57 I C 1.655 177.478 176.117 -0.490 0.000 1.088 57 I CA 1.263 62.229 61.300 -0.556 0.000 1.357 57 I CB -0.235 37.244 38.000 -0.868 0.000 1.051 57 I HN 0.241 nan 8.210 nan 0.000 0.409 58 Y N 0.129 120.231 120.300 -0.329 0.000 2.242 58 Y HA -0.165 4.391 4.550 0.010 0.000 0.291 58 Y C 2.492 178.264 175.900 -0.212 0.000 1.137 58 Y CA 1.005 58.968 58.100 -0.228 0.000 1.181 58 Y CB -0.699 37.682 38.460 -0.131 0.000 0.989 58 Y HN -0.101 nan 8.280 nan 0.000 0.527 59 V N -0.227 119.570 119.914 -0.195 0.000 2.252 59 V HA -0.398 3.728 4.120 0.011 0.000 0.249 59 V C 2.481 178.503 176.094 -0.121 0.000 1.056 59 V CA 2.033 64.207 62.300 -0.210 0.000 1.022 59 V CB -1.343 30.229 31.823 -0.419 0.000 0.641 59 V HN 0.468 nan 8.190 nan 0.000 0.445 60 A N -0.544 122.156 122.820 -0.199 0.000 1.873 60 A HA -0.153 4.173 4.320 0.011 0.000 0.215 60 A C 2.137 179.544 177.584 -0.295 0.000 1.186 60 A CA 1.931 53.781 52.037 -0.311 0.000 0.616 60 A CB -0.584 18.090 19.000 -0.542 0.000 0.823 60 A HN 0.450 nan 8.150 nan 0.000 0.442 61 L N 0.307 121.378 121.223 -0.254 0.000 2.012 61 L HA -0.167 4.179 4.340 0.011 0.000 0.210 61 L C 2.096 178.959 176.870 -0.011 0.000 1.073 61 L CA 2.561 57.304 54.840 -0.162 0.000 0.748 61 L CB -0.727 41.211 42.059 -0.202 0.000 0.891 61 L HN 0.530 nan 8.230 nan 0.000 0.431 62 E N -0.837 119.411 120.200 0.080 0.000 2.208 62 E HA -0.176 4.181 4.350 0.011 0.000 0.193 62 E C 2.005 178.664 176.600 0.098 0.000 0.988 62 E CA 0.928 57.430 56.400 0.170 0.000 0.828 62 E CB -0.047 29.800 29.700 0.246 0.000 0.763 62 E HN 0.624 nan 8.360 nan 0.000 0.478 63 E N 0.789 121.020 120.200 0.050 0.000 2.051 63 E HA -0.182 4.174 4.350 0.011 0.000 0.192 63 E C 1.940 178.554 176.600 0.023 0.000 0.991 63 E CA 0.801 57.233 56.400 0.053 0.000 0.799 63 E CB 0.103 29.862 29.700 0.100 0.000 0.748 63 E HN 0.182 nan 8.360 nan 0.000 0.449 64 E N 0.575 120.765 120.200 -0.017 0.000 2.152 64 E HA -0.108 4.249 4.350 0.011 0.000 0.192 64 E C 2.163 178.672 176.600 -0.152 0.000 0.983 64 E CA 0.487 56.848 56.400 -0.066 0.000 0.818 64 E CB -0.122 29.517 29.700 -0.102 0.000 0.758 64 E HN 0.356 nan 8.360 nan 0.000 0.467 65 I N 1.369 121.849 120.570 -0.149 0.000 2.179 65 I HA -0.242 3.935 4.170 0.011 0.000 0.242 65 I C 2.273 178.319 176.117 -0.119 0.000 1.088 65 I CA 1.065 62.223 61.300 -0.237 0.000 1.357 65 I CB -0.171 37.858 38.000 0.049 0.000 1.051 65 I HN -0.003 nan 8.210 nan 0.000 0.409 66 E N 0.548 120.744 120.200 -0.006 0.000 2.110 66 E HA -0.240 4.117 4.350 0.011 0.000 0.193 66 E C 2.162 178.715 176.600 -0.079 0.000 0.988 66 E CA 0.943 57.332 56.400 -0.018 0.000 0.804 66 E CB -0.368 29.358 29.700 0.044 0.000 0.745 66 E HN 0.420 nan 8.360 nan 0.000 0.458 67 R N 0.678 121.137 120.500 -0.067 0.000 2.120 67 R HA -0.088 4.258 4.340 0.011 0.000 0.234 67 R C 0.748 176.996 176.300 -0.087 0.000 1.123 67 R CA 1.500 57.563 56.100 -0.062 0.000 0.975 67 R CB 0.009 30.285 30.300 -0.040 0.000 0.866 67 R HN 0.086 nan 8.270 nan 0.000 0.446 68 N N -0.181 118.439 118.700 -0.133 0.000 2.187 68 N HA -0.001 4.745 4.740 0.011 0.000 0.212 68 N C 0.667 176.120 175.510 -0.095 0.000 1.152 68 N CA -0.168 52.816 53.050 -0.110 0.000 0.872 68 N CB 0.691 39.097 38.487 -0.135 0.000 1.025 68 N HN 0.253 nan 8.380 nan 0.000 0.514 69 K N 0.888 121.161 120.400 -0.212 0.000 2.280 69 K HA -0.075 4.252 4.320 0.011 0.000 0.202 69 K C 0.675 177.141 176.600 -0.224 0.000 1.047 69 K CA 1.152 57.209 56.287 -0.382 0.000 0.942 69 K CB 0.136 32.011 32.500 -1.041 0.000 0.739 69 K HN 0.194 nan 8.250 nan 0.000 0.457 70 E N 1.169 121.291 120.200 -0.129 0.000 2.452 70 E HA 0.021 4.377 4.350 0.011 0.000 0.197 70 E C 0.156 176.745 176.600 -0.019 0.000 1.022 70 E CA 0.026 56.385 56.400 -0.068 0.000 0.890 70 E CB 0.542 30.207 29.700 -0.058 0.000 0.918 70 E HN 0.218 nan 8.360 nan 0.000 0.496 71 S N 2.106 117.810 115.700 0.007 0.000 2.549 71 S HA 0.084 4.561 4.470 0.011 0.000 0.279 71 S C -1.717 172.913 174.600 0.049 0.000 1.321 71 S CA -1.418 56.802 58.200 0.033 0.000 1.054 71 S CB 1.017 64.248 63.200 0.052 0.000 0.899 71 S HN -0.197 nan 8.310 nan 0.000 0.497 72 P HA -0.090 nan 4.420 nan 0.000 0.221 72 P C 1.262 178.584 177.300 0.037 0.000 1.145 72 P CA 0.839 63.952 63.100 0.022 0.000 0.795 72 P CB -0.263 31.445 31.700 0.012 0.000 0.775 73 V N -6.194 113.764 119.914 0.073 0.000 3.306 73 V HA 0.071 4.198 4.120 0.011 0.000 0.264 73 V C 1.559 177.757 176.094 0.173 0.000 1.149 73 V CA 1.203 63.562 62.300 0.099 0.000 1.143 73 V CB -1.150 30.736 31.823 0.105 0.000 0.767 73 V HN -0.022 nan 8.190 nan 0.000 0.476 74 F N 0.157 120.120 119.950 0.021 0.000 2.754 74 F HA 0.624 5.158 4.527 0.011 0.000 0.316 74 F C 2.293 178.116 175.800 0.037 0.000 0.959 74 F CA 0.458 58.486 58.000 0.047 0.000 1.148 74 F CB 0.117 39.157 39.000 0.065 0.000 0.951 74 F HN 0.083 nan 8.300 nan 0.000 0.625 75 A N 1.552 124.424 122.820 0.088 0.000 1.927 75 A HA -0.191 4.136 4.320 0.011 0.000 0.220 75 A C -0.445 177.081 177.584 -0.096 0.000 1.185 75 A CA 2.373 54.424 52.037 0.024 0.000 0.639 75 A CB -2.154 16.849 19.000 0.004 0.000 0.820 75 A HN 0.355 nan 8.150 nan 0.000 0.451 76 P HA -0.110 nan 4.420 nan 0.000 0.217 76 P C 1.097 178.221 177.300 -0.294 0.000 1.148 76 P CA 1.774 64.757 63.100 -0.195 0.000 0.828 76 P CB -0.175 31.432 31.700 -0.155 0.000 0.783 77 V N -6.096 113.562 119.914 -0.427 0.000 3.342 77 V HA 0.211 4.337 4.120 0.011 0.000 0.322 77 V C 0.165 176.147 176.094 -0.186 0.000 1.370 77 V CA -0.703 61.338 62.300 -0.432 0.000 1.170 77 V CB -1.667 29.722 31.823 -0.723 0.000 1.101 77 V HN -0.070 nan 8.190 nan 0.000 0.442 78 Y N 1.899 121.988 120.300 -0.352 0.000 2.539 78 Y HA 0.603 5.159 4.550 0.010 0.000 0.352 78 Y C -0.624 175.121 175.900 -0.257 0.000 1.004 78 Y CA -1.843 56.238 58.100 -0.031 0.000 1.278 78 Y CB 0.398 38.896 38.460 0.064 0.000 1.136 78 Y HN 0.281 nan 8.280 nan 0.000 0.528 79 F N 8.927 128.828 119.950 -0.081 0.000 2.584 79 F HA 0.327 4.860 4.527 0.010 0.000 0.328 79 F C -1.720 173.950 175.800 -0.215 0.000 1.407 79 F CA -1.910 56.039 58.000 -0.084 0.000 1.145 79 F CB 0.848 40.010 39.000 0.270 0.000 1.440 79 F HN 0.394 nan 8.300 nan 0.000 0.580 80 P HA -0.166 nan 4.420 nan 0.000 0.215 80 P C 1.237 178.541 177.300 0.006 0.000 1.157 80 P CA 1.586 64.556 63.100 -0.217 0.000 0.863 80 P CB 0.528 31.999 31.700 -0.382 0.000 0.787 81 E N 0.406 120.607 120.200 0.001 0.000 2.106 81 E HA -0.160 4.196 4.350 0.011 0.000 0.192 81 E C 1.986 178.665 176.600 0.132 0.000 0.984 81 E CA 1.169 57.632 56.400 0.105 0.000 0.806 81 E CB -0.494 29.240 29.700 0.056 0.000 0.750 81 E HN 0.369 nan 8.360 nan 0.000 0.458 82 E N 0.261 120.491 120.200 0.049 0.000 2.107 82 E HA -0.019 4.337 4.350 0.011 0.000 0.191 82 E C 2.003 178.488 176.600 -0.192 0.000 0.982 82 E CA 0.671 56.991 56.400 -0.133 0.000 0.809 82 E CB 0.049 29.567 29.700 -0.304 0.000 0.756 82 E HN 0.168 nan 8.360 nan 0.000 0.459 83 L N 0.252 121.390 121.223 -0.141 0.000 2.642 83 L HA 0.108 4.455 4.340 0.011 0.000 0.233 83 L C 0.649 177.500 176.870 -0.031 0.000 1.077 83 L CA -0.294 54.426 54.840 -0.200 0.000 0.879 83 L CB -0.089 41.537 42.059 -0.722 0.000 1.151 83 L HN 0.290 nan 8.230 nan 0.000 0.495 84 H N 0.634 119.673 119.070 -0.052 0.000 3.034 84 H HA 0.047 4.609 4.556 0.010 0.000 0.324 84 H C 0.098 175.363 175.328 -0.105 0.000 1.015 84 H CA 0.162 56.223 56.048 0.022 0.000 1.429 84 H CB 0.852 30.632 29.762 0.030 0.000 1.429 84 H HN 0.087 nan 8.280 nan 0.000 0.585 85 R N 2.857 123.235 120.500 -0.203 0.000 2.394 85 R HA 0.027 4.374 4.340 0.011 0.000 0.220 85 R C 2.087 178.239 176.300 -0.247 0.000 0.887 85 R CA 0.002 55.810 56.100 -0.486 0.000 1.034 85 R CB -0.020 29.666 30.300 -1.023 0.000 1.179 85 R HN 0.689 nan 8.270 nan 0.000 0.561 86 K N 1.399 121.775 120.400 -0.041 0.000 2.020 86 K HA -0.115 4.212 4.320 0.011 0.000 0.212 86 K C 1.859 178.518 176.600 0.100 0.000 1.050 86 K CA 1.802 58.135 56.287 0.077 0.000 0.929 86 K CB -0.012 32.567 32.500 0.132 0.000 0.714 86 K HN 0.069 nan 8.250 nan 0.000 0.443 87 A N 0.948 123.834 122.820 0.109 0.000 1.908 87 A HA -0.132 4.194 4.320 0.011 0.000 0.218 87 A C 2.325 179.903 177.584 -0.011 0.000 1.181 87 A CA 2.013 54.101 52.037 0.085 0.000 0.627 87 A CB -0.821 18.267 19.000 0.147 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.445 88 A N -0.412 122.352 122.820 -0.093 0.000 1.902 88 A HA -0.035 4.291 4.320 0.011 0.000 0.217 88 A C 2.161 179.719 177.584 -0.043 0.000 1.181 88 A CA 1.526 53.501 52.037 -0.103 0.000 0.623 88 A CB -0.577 18.301 19.000 -0.202 0.000 0.818 88 A HN 0.471 nan 8.150 nan 0.000 0.443 89 L N -0.702 120.507 121.223 -0.023 0.000 2.093 89 L HA -0.186 4.160 4.340 0.011 0.000 0.208 89 L C 2.555 179.303 176.870 -0.203 0.000 1.085 89 L CA 1.480 56.295 54.840 -0.041 0.000 0.755 89 L CB -0.517 41.555 42.059 0.022 0.000 0.904 89 L HN 0.465 nan 8.230 nan 0.000 0.435 90 E N -0.486 119.599 120.200 -0.192 0.000 2.058 90 E HA -0.251 4.105 4.350 0.011 0.000 0.194 90 E C 2.268 178.586 176.600 -0.469 0.000 0.997 90 E CA 1.022 57.134 56.400 -0.481 0.000 0.801 90 E CB -0.088 29.573 29.700 -0.065 0.000 0.746 90 E HN 0.452 nan 8.360 nan 0.000 0.450 91 Q N 0.856 120.539 119.800 -0.194 0.000 2.077 91 Q HA -0.204 4.143 4.340 0.011 0.000 0.206 91 Q C 1.821 177.754 176.000 -0.113 0.000 0.989 91 Q CA 1.381 57.110 55.803 -0.124 0.000 0.853 91 Q CB -0.332 28.370 28.738 -0.060 0.000 0.907 91 Q HN 0.331 nan 8.270 nan 0.000 0.418 92 D N 0.399 120.765 120.400 -0.056 0.000 2.117 92 D HA -0.075 4.572 4.640 0.011 0.000 0.198 92 D C 2.154 178.568 176.300 0.191 0.000 0.982 92 D CA 0.670 54.751 54.000 0.134 0.000 0.828 92 D CB -0.186 40.784 40.800 0.283 0.000 0.967 92 D HN 0.187 nan 8.370 nan 0.000 0.464 93 L N 0.572 121.703 121.223 -0.153 0.000 2.141 93 L HA -0.073 4.274 4.340 0.011 0.000 0.209 93 L C 2.456 179.158 176.870 -0.280 0.000 1.094 93 L CA 0.792 55.509 54.840 -0.205 0.000 0.763 93 L CB -0.341 41.277 42.059 -0.736 0.000 0.908 93 L HN -0.031 nan 8.230 nan 0.000 0.437 94 A N -0.101 122.367 122.820 -0.586 0.000 1.972 94 A HA -0.262 4.064 4.320 0.011 0.000 0.219 94 A C 2.132 179.732 177.584 0.027 0.000 1.169 94 A CA 1.466 53.374 52.037 -0.216 0.000 0.635 94 A CB -0.676 18.253 19.000 -0.119 0.000 0.810 94 A HN 0.425 nan 8.150 nan 0.000 0.446 95 F N -1.127 118.746 119.950 -0.128 0.000 2.098 95 F HA -0.089 4.447 4.527 0.015 0.000 0.294 95 F C 1.947 177.651 175.800 -0.162 0.000 1.107 95 F CA 1.542 59.424 58.000 -0.198 0.000 1.234 95 F CB -0.490 38.288 39.000 -0.370 0.000 1.002 95 F HN 0.352 nan 8.300 nan 0.000 0.472 96 W N -1.552 119.723 121.300 -0.040 0.000 2.436 96 W HA -0.114 4.553 4.660 0.012 0.000 0.284 96 W C 1.496 177.840 176.519 -0.291 0.000 1.225 96 W CA 1.005 58.233 57.345 -0.195 0.000 1.271 96 W CB -0.354 29.123 29.460 0.027 0.000 1.114 96 W HN 0.038 nan 8.180 nan 0.000 0.559 97 Y N -0.694 119.706 120.300 0.167 0.000 2.453 97 Y HA 0.405 4.958 4.550 0.005 0.000 0.247 97 Y C 1.331 177.306 175.900 0.125 0.000 1.124 97 Y CA 0.288 58.481 58.100 0.156 0.000 1.243 97 Y CB 0.373 38.965 38.460 0.221 0.000 1.213 97 Y HN -0.084 nan 8.280 nan 0.000 0.523 98 G N 0.832 109.760 108.800 0.213 0.000 2.698 98 G HA2 -0.229 3.737 3.960 0.011 0.000 0.225 98 G HA3 -0.229 3.737 3.960 0.011 0.000 0.225 98 G C -2.101 172.959 174.900 0.266 0.000 1.345 98 G CA -0.552 44.639 45.100 0.153 0.000 0.871 98 G HN 0.029 nan 8.290 nan 0.000 0.540 99 P HA -0.036 nan 4.420 nan 0.000 0.219 99 P C 1.548 178.922 177.300 0.122 0.000 1.146 99 P CA 1.333 64.542 63.100 0.181 0.000 0.808 99 P CB 0.007 31.762 31.700 0.092 0.000 0.779 100 R N -0.625 119.928 120.500 0.088 0.000 2.391 100 R HA 0.056 4.403 4.340 0.011 0.000 0.249 100 R C 1.794 178.057 176.300 -0.062 0.000 0.957 100 R CA -0.074 56.010 56.100 -0.026 0.000 1.093 100 R CB -0.597 29.704 30.300 0.002 0.000 1.156 100 R HN 0.472 nan 8.270 nan 0.000 0.526 101 W N 1.060 122.353 121.300 -0.010 0.000 2.325 101 W HA -0.262 4.398 4.660 -0.000 0.000 0.299 101 W C 1.102 177.513 176.519 -0.180 0.000 1.215 101 W CA 0.863 58.167 57.345 -0.067 0.000 1.244 101 W CB -0.693 28.746 29.460 -0.036 0.000 1.140 101 W HN 0.176 nan 8.180 nan 0.000 0.523 102 Q N 0.992 120.116 119.800 -1.127 0.000 2.224 102 Q HA -0.166 4.180 4.340 0.011 0.000 0.203 102 Q C 2.018 177.759 176.000 -0.431 0.000 0.970 102 Q CA 1.933 57.115 55.803 -1.035 0.000 0.865 102 Q CB -0.053 27.920 28.738 -1.274 0.000 0.922 102 Q HN 0.468 nan 8.270 nan 0.000 0.445 103 E N -0.867 119.145 120.200 -0.313 0.000 2.230 103 E HA -0.094 4.263 4.350 0.011 0.000 0.192 103 E C 1.707 178.255 176.600 -0.086 0.000 0.987 103 E CA 1.103 57.407 56.400 -0.160 0.000 0.841 103 E CB 0.516 30.143 29.700 -0.122 0.000 0.783 103 E HN 0.345 nan 8.360 nan 0.000 0.481 104 V N -0.561 119.307 119.914 -0.078 0.000 3.621 104 V HA 0.208 4.334 4.120 0.011 0.000 0.263 104 V C 0.989 177.038 176.094 -0.074 0.000 1.272 104 V CA -0.473 61.819 62.300 -0.013 0.000 1.080 104 V CB -0.655 31.216 31.823 0.080 0.000 0.816 104 V HN 0.138 nan 8.190 nan 0.000 0.451 105 I N 0.995 121.429 120.570 -0.227 0.000 2.752 105 I HA 0.381 4.557 4.170 0.011 0.000 0.287 105 I C -1.701 174.402 176.117 -0.024 0.000 1.188 105 I CA -1.533 59.548 61.300 -0.365 0.000 1.427 105 I CB -0.248 37.498 38.000 -0.423 0.000 1.365 105 I HN 0.055 nan 8.210 nan 0.000 0.585 106 P HA 0.086 nan 4.420 nan 0.000 0.274 106 P C -1.432 176.034 177.300 0.276 0.000 1.231 106 P CA 0.177 63.364 63.100 0.144 0.000 0.790 106 P CB 0.569 32.349 31.700 0.134 0.000 0.951 107 Y N 1.635 121.924 120.300 -0.018 0.000 2.400 107 Y HA 0.282 4.839 4.550 0.011 0.000 0.335 107 Y C -0.257 175.558 175.900 -0.142 0.000 1.066 107 Y CA -0.667 57.315 58.100 -0.197 0.000 1.285 107 Y CB 0.536 38.801 38.460 -0.325 0.000 1.103 107 Y HN 0.404 nan 8.280 nan 0.000 0.490 108 T N 2.639 117.049 114.554 -0.241 0.000 2.912 108 T HA 0.430 4.786 4.350 0.011 0.000 0.280 108 T C -2.103 172.377 174.700 -0.367 0.000 0.989 108 T CA -2.182 59.774 62.100 -0.241 0.000 0.995 108 T CB 1.920 70.711 68.868 -0.129 0.000 1.077 108 T HN 0.271 nan 8.240 nan 0.000 0.531 109 P HA -0.014 nan 4.420 nan 0.000 0.216 109 P C 1.580 178.753 177.300 -0.210 0.000 1.150 109 P CA 1.372 64.326 63.100 -0.244 0.000 0.837 109 P CB -0.279 31.325 31.700 -0.159 0.000 0.786 110 A N -1.140 121.577 122.820 -0.170 0.000 1.969 110 A HA -0.154 4.173 4.320 0.011 0.000 0.218 110 A C 2.129 179.640 177.584 -0.121 0.000 1.169 110 A CA 1.562 53.516 52.037 -0.138 0.000 0.635 110 A CB -1.326 17.591 19.000 -0.138 0.000 0.810 110 A HN 0.115 nan 8.150 nan 0.000 0.445 111 M N -1.284 118.220 119.600 -0.161 0.000 2.132 111 M HA -0.193 4.294 4.480 0.011 0.000 0.263 111 M C 2.461 178.692 176.300 -0.115 0.000 1.065 111 M CA 1.942 57.180 55.300 -0.104 0.000 1.122 111 M CB -0.369 32.193 32.600 -0.065 0.000 1.365 111 M HN 0.594 nan 8.290 nan 0.000 0.411 112 Q N 0.583 120.163 119.800 -0.367 0.000 2.124 112 Q HA -0.198 4.148 4.340 0.011 0.000 0.202 112 Q C 2.113 178.060 176.000 -0.088 0.000 0.977 112 Q CA 1.557 57.166 55.803 -0.323 0.000 0.850 112 Q CB 0.006 28.440 28.738 -0.506 0.000 0.901 112 Q HN 0.368 nan 8.270 nan 0.000 0.429 113 R N -0.978 119.471 120.500 -0.084 0.000 2.096 113 R HA -0.196 4.151 4.340 0.011 0.000 0.235 113 R C 2.084 178.404 176.300 0.034 0.000 1.127 113 R CA 1.483 57.562 56.100 -0.036 0.000 0.968 113 R CB -0.272 29.991 30.300 -0.061 0.000 0.861 113 R HN 0.352 nan 8.270 nan 0.000 0.440 114 Y N 0.411 120.646 120.300 -0.109 0.000 2.184 114 Y HA -0.104 4.453 4.550 0.012 0.000 0.290 114 Y C 2.031 177.849 175.900 -0.136 0.000 1.129 114 Y CA 0.909 58.939 58.100 -0.117 0.000 1.144 114 Y CB -0.522 37.852 38.460 -0.144 0.000 0.995 114 Y HN -0.168 nan 8.280 nan 0.000 0.513 115 V N 0.876 120.830 119.914 0.067 0.000 2.332 115 V HA -0.340 3.786 4.120 0.011 0.000 0.248 115 V C 2.479 178.579 176.094 0.011 0.000 1.055 115 V CA 2.392 64.676 62.300 -0.027 0.000 1.038 115 V CB -0.697 31.188 31.823 0.103 0.000 0.651 115 V HN 0.311 nan 8.190 nan 0.000 0.450 116 K N 0.119 120.562 120.400 0.071 0.000 2.026 116 K HA -0.264 4.063 4.320 0.011 0.000 0.208 116 K C 2.353 178.973 176.600 0.034 0.000 1.048 116 K CA 1.823 58.157 56.287 0.078 0.000 0.929 116 K CB -0.154 32.370 32.500 0.041 0.000 0.713 116 K HN 0.215 nan 8.250 nan 0.000 0.439 117 R N 1.047 121.549 120.500 0.003 0.000 2.081 117 R HA -0.042 4.305 4.340 0.011 0.000 0.235 117 R C 2.142 178.360 176.300 -0.137 0.000 1.131 117 R CA 1.398 57.478 56.100 -0.032 0.000 0.960 117 R CB -0.628 29.666 30.300 -0.011 0.000 0.856 117 R HN 0.288 nan 8.270 nan 0.000 0.436 118 L N -0.531 120.556 121.223 -0.227 0.000 2.046 118 L HA -0.228 4.118 4.340 0.011 0.000 0.208 118 L C 2.410 179.113 176.870 -0.279 0.000 1.077 118 L CA 1.474 56.084 54.840 -0.383 0.000 0.747 118 L CB -0.618 41.171 42.059 -0.449 0.000 0.896 118 L HN 0.363 nan 8.230 nan 0.000 0.432 119 H N -0.186 118.830 119.070 -0.089 0.000 2.389 119 H HA -0.118 4.444 4.556 0.010 0.000 0.299 119 H C 2.186 177.485 175.328 -0.049 0.000 1.081 119 H CA 1.297 57.307 56.048 -0.063 0.000 1.345 119 H CB 0.009 29.744 29.762 -0.045 0.000 1.393 119 H HN 0.455 nan 8.280 nan 0.000 0.520 120 E N 0.166 120.405 120.200 0.065 0.000 2.051 120 E HA -0.108 4.249 4.350 0.011 0.000 0.192 120 E C 2.442 179.055 176.600 0.022 0.000 0.991 120 E CA 1.092 57.514 56.400 0.037 0.000 0.799 120 E CB 0.103 29.819 29.700 0.026 0.000 0.748 120 E HN 0.092 nan 8.360 nan 0.000 0.449 121 V N 0.640 120.552 119.914 -0.004 0.000 2.261 121 V HA -0.208 3.919 4.120 0.011 0.000 0.246 121 V C 2.337 178.436 176.094 0.009 0.000 1.047 121 V CA 2.071 64.378 62.300 0.013 0.000 1.015 121 V CB -0.963 30.865 31.823 0.009 0.000 0.642 121 V HN 0.446 nan 8.190 nan 0.000 0.446 122 G N -0.595 108.193 108.800 -0.021 0.000 2.432 122 G HA2 -0.215 3.751 3.960 0.011 0.000 0.219 122 G HA3 -0.215 3.751 3.960 0.011 0.000 0.219 122 G C 1.769 176.670 174.900 0.001 0.000 1.135 122 G CA 0.610 45.695 45.100 -0.024 0.000 0.767 122 G HN 0.462 nan 8.290 nan 0.000 0.550 123 R N -0.594 119.919 120.500 0.022 0.000 2.140 123 R HA 0.088 4.435 4.340 0.011 0.000 0.213 123 R C 2.479 178.787 176.300 0.014 0.000 1.059 123 R CA 1.525 57.636 56.100 0.018 0.000 1.000 123 R CB 0.085 30.398 30.300 0.022 0.000 0.910 123 R HN 0.487 nan 8.270 nan 0.000 0.455 124 T N -2.498 112.068 114.554 0.019 0.000 2.958 124 T HA 0.083 4.439 4.350 0.011 0.000 0.256 124 T C 0.303 175.019 174.700 0.027 0.000 0.983 124 T CA -0.373 61.739 62.100 0.020 0.000 0.924 124 T CB 0.480 69.359 68.868 0.019 0.000 1.136 124 T HN 0.296 nan 8.240 nan 0.000 0.506 125 E N 1.258 121.479 120.200 0.035 0.000 3.832 125 E HA 0.261 4.618 4.350 0.011 0.000 0.250 125 E C -2.422 174.216 176.600 0.062 0.000 1.215 125 E CA -1.735 54.694 56.400 0.047 0.000 1.179 125 E CB 1.204 30.936 29.700 0.052 0.000 1.270 125 E HN 0.163 nan 8.360 nan 0.000 0.405 126 P HA -0.242 nan 4.420 nan 0.000 0.225 126 P C 1.248 178.619 177.300 0.119 0.000 1.148 126 P CA 1.130 64.267 63.100 0.062 0.000 0.779 126 P CB 0.209 31.929 31.700 0.034 0.000 0.780 127 E N 0.919 121.184 120.200 0.107 0.000 2.331 127 E HA -0.154 4.202 4.350 0.011 0.000 0.199 127 E C 1.583 178.270 176.600 0.145 0.000 1.008 127 E CA 0.984 57.457 56.400 0.121 0.000 0.843 127 E CB -1.067 28.682 29.700 0.080 0.000 0.761 127 E HN 0.368 nan 8.360 nan 0.000 0.507 128 L N 0.190 121.503 121.223 0.151 0.000 2.607 128 L HA 0.136 4.482 4.340 0.011 0.000 0.228 128 L C 2.105 179.133 176.870 0.262 0.000 1.123 128 L CA -0.286 54.660 54.840 0.177 0.000 0.890 128 L CB -0.116 42.035 42.059 0.155 0.000 1.103 128 L HN 0.033 nan 8.230 nan 0.000 0.468 129 L N 0.101 121.488 121.223 0.272 0.000 2.131 129 L HA -0.157 4.189 4.340 0.011 0.000 0.210 129 L C 2.408 179.581 176.870 0.505 0.000 1.092 129 L CA 1.423 56.450 54.840 0.311 0.000 0.759 129 L CB -0.360 41.755 42.059 0.093 0.000 0.903 129 L HN 0.080 nan 8.230 nan 0.000 0.435 130 V N -0.350 119.887 119.914 0.538 0.000 2.453 130 V HA -0.326 3.800 4.120 0.011 0.000 0.252 130 V C 2.562 178.901 176.094 0.409 0.000 1.068 130 V CA 1.881 64.471 62.300 0.482 0.000 1.070 130 V CB -0.557 31.413 31.823 0.244 0.000 0.664 130 V HN 0.572 nan 8.190 nan 0.000 0.461 131 A N -1.335 121.660 122.820 0.292 0.000 1.933 131 A HA -0.254 4.072 4.320 0.011 0.000 0.218 131 A C 1.904 179.599 177.584 0.186 0.000 1.175 131 A CA 2.144 54.305 52.037 0.207 0.000 0.628 131 A CB -0.860 18.181 19.000 0.068 0.000 0.814 131 A HN 0.783 nan 8.150 nan 0.000 0.444 132 H N -0.924 118.305 119.070 0.265 0.000 2.403 132 H HA 0.204 4.766 4.556 0.011 0.000 0.298 132 H C 2.412 177.851 175.328 0.186 0.000 1.059 132 H CA 1.269 57.431 56.048 0.191 0.000 1.363 132 H CB 0.010 29.851 29.762 0.132 0.000 1.410 132 H HN 0.518 nan 8.280 nan 0.000 0.528 133 A N 0.236 123.330 122.820 0.457 0.000 1.897 133 A HA -0.199 4.128 4.320 0.011 0.000 0.215 133 A C 2.076 179.958 177.584 0.497 0.000 1.181 133 A CA 1.400 53.761 52.037 0.540 0.000 0.620 133 A CB -0.944 18.610 19.000 0.923 0.000 0.821 133 A HN 0.572 nan 8.150 nan 0.000 0.443 134 Y N 1.385 121.921 120.300 0.393 0.000 2.097 134 Y HA -0.226 4.330 4.550 0.011 0.000 0.282 134 Y C 2.539 178.539 175.900 0.168 0.000 1.152 134 Y CA 2.541 60.825 58.100 0.306 0.000 1.136 134 Y CB -0.868 37.770 38.460 0.298 0.000 0.975 134 Y HN 0.276 nan 8.280 nan 0.000 0.498 135 T N 1.422 115.970 114.554 -0.009 0.000 2.746 135 T HA -0.122 4.235 4.350 0.011 0.000 0.267 135 T C 1.983 176.524 174.700 -0.265 0.000 1.039 135 T CA 1.398 63.341 62.100 -0.262 0.000 1.142 135 T CB -0.141 68.623 68.868 -0.174 0.000 0.866 135 T HN 0.251 nan 8.240 nan 0.000 0.444 136 R N -0.097 120.307 120.500 -0.161 0.000 2.056 136 R HA 0.025 4.372 4.340 0.011 0.000 0.227 136 R C 2.341 178.597 176.300 -0.074 0.000 1.149 136 R CA 1.354 57.328 56.100 -0.211 0.000 0.937 136 R CB -0.759 29.257 30.300 -0.473 0.000 0.835 136 R HN 0.433 nan 8.270 nan 0.000 0.430 137 Y N 0.576 120.916 120.300 0.066 0.000 2.220 137 Y HA -0.123 4.434 4.550 0.010 0.000 0.291 137 Y C 2.229 178.033 175.900 -0.160 0.000 1.129 137 Y CA 0.709 58.825 58.100 0.026 0.000 1.161 137 Y CB -0.504 37.940 38.460 -0.026 0.000 0.997 137 Y HN -0.054 nan 8.280 nan 0.000 0.522 138 L N -0.555 120.619 121.223 -0.082 0.000 2.156 138 L HA -0.038 4.308 4.340 0.011 0.000 0.208 138 L C 2.519 179.312 176.870 -0.127 0.000 1.095 138 L CA 1.766 56.509 54.840 -0.161 0.000 0.770 138 L CB -1.442 40.498 42.059 -0.198 0.000 0.914 138 L HN 0.257 nan 8.230 nan 0.000 0.439 139 G N -0.948 107.773 108.800 -0.132 0.000 2.433 139 G HA2 -0.247 3.720 3.960 0.011 0.000 0.216 139 G HA3 -0.247 3.720 3.960 0.011 0.000 0.216 139 G C 1.242 176.160 174.900 0.030 0.000 1.186 139 G CA 0.739 45.816 45.100 -0.038 0.000 0.779 139 G HN 0.325 nan 8.290 nan 0.000 0.543 140 D N 0.016 120.461 120.400 0.075 0.000 2.218 140 D HA -0.059 4.588 4.640 0.011 0.000 0.204 140 D C 2.234 178.587 176.300 0.088 0.000 0.976 140 D CA 0.295 54.396 54.000 0.168 0.000 0.853 140 D CB -0.137 40.871 40.800 0.345 0.000 0.939 140 D HN 0.228 nan 8.370 nan 0.000 0.481 141 L N 0.253 121.402 121.223 -0.122 0.000 2.376 141 L HA 0.007 4.354 4.340 0.011 0.000 0.219 141 L C 1.840 178.632 176.870 -0.129 0.000 1.133 141 L CA 1.094 55.715 54.840 -0.365 0.000 0.816 141 L CB -0.105 41.610 42.059 -0.573 0.000 0.933 141 L HN -0.186 nan 8.230 nan 0.000 0.449 142 S N -0.833 114.850 115.700 -0.029 0.000 2.496 142 S HA 0.138 4.614 4.470 0.011 0.000 0.224 142 S C 1.328 175.976 174.600 0.079 0.000 0.996 142 S CA 0.557 58.770 58.200 0.023 0.000 0.927 142 S CB -0.179 63.046 63.200 0.043 0.000 0.774 142 S HN 0.534 nan 8.310 nan 0.000 0.524 143 G N 1.480 110.356 108.800 0.127 0.000 3.506 143 G HA2 0.496 4.463 3.960 0.011 0.000 0.268 143 G HA3 0.496 4.463 3.960 0.011 0.000 0.268 143 G C 0.766 175.796 174.900 0.217 0.000 0.959 143 G CA -0.172 45.046 45.100 0.197 0.000 1.823 143 G HN 0.358 nan 8.290 nan 0.000 0.615 144 G N 1.100 109.983 108.800 0.139 0.000 2.434 144 G HA2 -0.107 3.860 3.960 0.011 0.000 0.150 144 G HA3 -0.107 3.860 3.960 0.011 0.000 0.150 144 G C 1.340 176.323 174.900 0.138 0.000 1.744 144 G CA 0.382 45.556 45.100 0.123 0.000 0.973 144 G HN 0.381 nan 8.290 nan 0.000 0.397 145 Q N -0.529 119.323 119.800 0.086 0.000 2.311 145 Q HA 0.039 4.385 4.340 0.011 0.000 0.203 145 Q C 2.897 178.925 176.000 0.047 0.000 0.954 145 Q CA 0.415 56.254 55.803 0.061 0.000 0.885 145 Q CB -0.600 28.159 28.738 0.034 0.000 0.963 145 Q HN 0.309 nan 8.270 nan 0.000 0.471 146 V N 1.048 120.999 119.914 0.063 0.000 2.343 146 V HA -0.223 3.903 4.120 0.011 0.000 0.247 146 V C 2.305 178.437 176.094 0.063 0.000 1.051 146 V CA 1.422 63.754 62.300 0.053 0.000 1.036 146 V CB -0.531 31.329 31.823 0.063 0.000 0.654 146 V HN 0.253 nan 8.190 nan 0.000 0.451 147 L N -0.257 121.045 121.223 0.131 0.000 2.109 147 L HA -0.121 4.225 4.340 0.011 0.000 0.207 147 L C 2.586 179.456 176.870 -0.001 0.000 1.086 147 L CA 1.546 56.506 54.840 0.199 0.000 0.760 147 L CB -0.607 41.693 42.059 0.403 0.000 0.910 147 L HN 0.313 nan 8.230 nan 0.000 0.437 148 K N 0.988 121.319 120.400 -0.115 0.000 2.063 148 K HA -0.265 4.062 4.320 0.011 0.000 0.208 148 K C 2.187 178.629 176.600 -0.263 0.000 1.048 148 K CA 1.707 57.751 56.287 -0.405 0.000 0.928 148 K CB 0.032 32.435 32.500 -0.161 0.000 0.713 148 K HN 0.104 nan 8.250 nan 0.000 0.442 149 K N 0.453 120.773 120.400 -0.133 0.000 2.103 149 K HA -0.039 4.287 4.320 0.011 0.000 0.204 149 K C 2.116 178.631 176.600 -0.141 0.000 1.052 149 K CA 1.083 57.301 56.287 -0.115 0.000 0.945 149 K CB -0.024 32.438 32.500 -0.064 0.000 0.722 149 K HN 0.143 nan 8.250 nan 0.000 0.443 150 I N 0.730 121.217 120.570 -0.137 0.000 2.179 150 I HA -0.294 3.882 4.170 0.011 0.000 0.242 150 I C 2.371 178.313 176.117 -0.291 0.000 1.088 150 I CA 1.253 62.444 61.300 -0.181 0.000 1.357 150 I CB -0.295 37.614 38.000 -0.152 0.000 1.051 150 I HN 0.220 nan 8.210 nan 0.000 0.409 151 A N -0.064 122.547 122.820 -0.348 0.000 1.865 151 A HA -0.314 4.012 4.320 0.011 0.000 0.217 151 A C 2.300 179.662 177.584 -0.371 0.000 1.191 151 A CA 1.976 53.748 52.037 -0.442 0.000 0.623 151 A CB -0.882 17.871 19.000 -0.413 0.000 0.826 151 A HN 0.486 nan 8.150 nan 0.000 0.444 152 Q N -0.433 119.191 119.800 -0.294 0.000 2.133 152 Q HA -0.279 4.067 4.340 0.011 0.000 0.208 152 Q C 2.195 178.097 176.000 -0.163 0.000 0.991 152 Q CA 2.333 58.012 55.803 -0.207 0.000 0.867 152 Q CB -0.162 28.477 28.738 -0.164 0.000 0.911 152 Q HN 0.714 nan 8.270 nan 0.000 0.417 153 K N -0.710 119.595 120.400 -0.159 0.000 2.097 153 K HA -0.096 4.231 4.320 0.011 0.000 0.205 153 K C 1.854 178.375 176.600 -0.132 0.000 1.050 153 K CA 1.033 57.244 56.287 -0.126 0.000 0.938 153 K CB -0.141 32.291 32.500 -0.114 0.000 0.718 153 K HN 0.235 nan 8.250 nan 0.000 0.442 154 A N 0.978 123.690 122.820 -0.180 0.000 1.968 154 A HA -0.025 4.301 4.320 0.011 0.000 0.217 154 A C 1.956 179.458 177.584 -0.137 0.000 1.169 154 A CA 0.944 52.876 52.037 -0.175 0.000 0.638 154 A CB -0.285 18.564 19.000 -0.251 0.000 0.812 154 A HN 0.311 nan 8.150 nan 0.000 0.446 155 L N -1.564 119.570 121.223 -0.147 0.000 2.307 155 L HA 0.050 4.396 4.340 0.011 0.000 0.211 155 L C -0.150 176.718 176.870 -0.004 0.000 1.099 155 L CA 0.266 55.066 54.840 -0.066 0.000 0.816 155 L CB -0.451 41.566 42.059 -0.069 0.000 0.952 155 L HN 0.256 nan 8.230 nan 0.000 0.455 156 D N 1.500 121.877 120.400 -0.038 0.000 2.735 156 D HA -0.160 4.487 4.640 0.011 0.000 0.235 156 D C -0.179 176.120 176.300 -0.002 0.000 1.175 156 D CA 0.623 54.608 54.000 -0.025 0.000 0.683 156 D CB -0.933 39.856 40.800 -0.019 0.000 1.008 156 D HN 0.271 nan 8.370 nan 0.000 0.416 157 L N -1.916 119.301 121.223 -0.011 0.000 2.439 157 L HA 0.706 5.053 4.340 0.011 0.000 0.261 157 L C -1.200 175.658 176.870 -0.019 0.000 1.153 157 L CA -1.596 53.243 54.840 -0.001 0.000 0.808 157 L CB -0.188 41.839 42.059 -0.053 0.000 1.126 157 L HN -0.132 nan 8.230 nan 0.000 0.460 158 P HA 0.092 nan 4.420 nan 0.000 0.274 158 P C -0.221 177.049 177.300 -0.050 0.000 1.246 158 P CA -0.540 62.556 63.100 -0.006 0.000 0.795 158 P CB 0.955 32.677 31.700 0.037 0.000 1.006 159 S N -1.505 114.168 115.700 -0.045 0.000 3.324 159 S HA 0.087 4.563 4.470 0.011 0.000 0.229 159 S C 0.898 175.458 174.600 -0.067 0.000 1.417 159 S CA -0.067 58.096 58.200 -0.062 0.000 1.211 159 S CB -1.397 61.776 63.200 -0.046 0.000 1.157 159 S HN 0.476 nan 8.310 nan 0.000 0.491 160 S N -0.032 115.614 115.700 -0.089 0.000 2.556 160 S HA 0.445 4.921 4.470 0.011 0.000 0.216 160 S C 1.491 176.012 174.600 -0.133 0.000 0.970 160 S CA 0.081 58.236 58.200 -0.075 0.000 0.912 160 S CB -0.529 62.672 63.200 0.002 0.000 0.790 160 S HN 1.555 nan 8.310 nan 0.000 0.504 161 G N 0.640 109.335 108.800 -0.175 0.000 2.179 161 G HA2 -0.229 3.737 3.960 0.011 0.000 0.257 161 G HA3 -0.229 3.737 3.960 0.011 0.000 0.257 161 G C -0.281 174.486 174.900 -0.221 0.000 1.010 161 G CA 0.478 45.479 45.100 -0.164 0.000 0.736 161 G HN 0.650 nan 8.290 nan 0.000 0.513 162 E N -2.401 117.558 120.200 -0.402 0.000 2.429 162 E HA 0.609 4.965 4.350 0.011 0.000 0.276 162 E C 0.825 176.851 176.600 -0.957 0.000 0.953 162 E CA -0.569 55.525 56.400 -0.511 0.000 0.787 162 E CB 1.641 31.105 29.700 -0.393 0.000 1.307 162 E HN 1.166 nan 8.360 nan 0.000 0.458 163 G N 0.249 108.671 108.800 -0.631 0.000 2.253 163 G HA2 -0.209 3.758 3.960 0.011 0.000 0.209 163 G HA3 -0.209 3.758 3.960 0.011 0.000 0.209 163 G C 0.374 175.404 174.900 0.216 0.000 0.997 163 G CA -0.102 44.687 45.100 -0.519 0.000 0.640 163 G HN 0.356 nan 8.290 nan 0.000 0.496 164 L N 0.751 122.053 121.223 0.131 0.000 3.267 164 L HA 0.519 4.866 4.340 0.011 0.000 0.289 164 L C 2.355 179.416 176.870 0.319 0.000 1.260 164 L CA 0.473 55.544 54.840 0.384 0.000 1.034 164 L CB 0.516 42.722 42.059 0.244 0.000 1.413 164 L HN 0.266 nan 8.230 nan 0.000 0.594 165 A N 0.595 123.512 122.820 0.163 0.000 1.940 165 A HA -0.275 4.051 4.320 0.011 0.000 0.219 165 A C 1.978 179.565 177.584 0.004 0.000 1.176 165 A CA 1.599 53.664 52.037 0.047 0.000 0.631 165 A CB -0.558 18.431 19.000 -0.019 0.000 0.814 165 A HN 0.487 nan 8.150 nan 0.000 0.446 166 F N -0.242 119.665 119.950 -0.071 0.000 2.192 166 F HA -0.191 4.342 4.527 0.010 0.000 0.301 166 F C 1.474 177.033 175.800 -0.403 0.000 1.079 166 F CA 1.509 59.321 58.000 -0.313 0.000 1.303 166 F CB -0.370 38.419 39.000 -0.351 0.000 1.024 166 F HN 0.216 nan 8.300 nan 0.000 0.494 167 F N -0.182 119.716 119.950 -0.086 0.000 2.811 167 F HA 0.105 4.637 4.527 0.009 0.000 0.301 167 F C 0.718 176.454 175.800 -0.107 0.000 1.151 167 F CA 0.470 58.420 58.000 -0.084 0.000 1.412 167 F CB -0.450 38.637 39.000 0.145 0.000 1.113 167 F HN -0.300 nan 8.300 nan 0.000 0.579 168 T N 0.272 114.774 114.554 -0.086 0.000 2.809 168 T HA 0.331 4.688 4.350 0.011 0.000 0.284 168 T C -0.789 173.764 174.700 -0.245 0.000 0.992 168 T CA -0.330 61.735 62.100 -0.059 0.000 0.957 168 T CB 0.598 69.451 68.868 -0.025 0.000 0.942 168 T HN -0.236 nan 8.240 nan 0.000 0.439 169 F N 5.541 125.370 119.950 -0.202 0.000 2.351 169 F HA 0.294 4.828 4.527 0.013 0.000 0.362 169 F C -1.107 174.583 175.800 -0.183 0.000 1.131 169 F CA -2.314 55.538 58.000 -0.246 0.000 1.187 169 F CB 1.189 40.014 39.000 -0.293 0.000 1.434 169 F HN 0.415 nan 8.300 nan 0.000 0.553 170 P HA -0.117 nan 4.420 nan 0.000 0.223 170 P C 0.131 177.420 177.300 -0.018 0.000 1.151 170 P CA 1.242 64.323 63.100 -0.032 0.000 0.787 170 P CB 0.211 31.880 31.700 -0.052 0.000 0.788 171 N N -0.498 118.188 118.700 -0.024 0.000 2.268 171 N HA 0.199 4.946 4.740 0.011 0.000 0.204 171 N C 0.054 175.529 175.510 -0.060 0.000 1.124 171 N CA -0.077 52.959 53.050 -0.024 0.000 0.838 171 N CB 0.036 38.519 38.487 -0.006 0.000 0.994 171 N HN 0.175 nan 8.380 nan 0.000 0.489 172 I N 0.486 121.012 120.570 -0.074 0.000 2.466 172 I HA 0.279 4.455 4.170 0.011 0.000 0.279 172 I C 0.670 176.757 176.117 -0.050 0.000 1.033 172 I CA -0.441 60.790 61.300 -0.115 0.000 1.123 172 I CB 1.653 39.474 38.000 -0.299 0.000 1.237 172 I HN -0.001 nan 8.210 nan 0.000 0.460 173 A N 3.822 126.631 122.820 -0.017 0.000 1.897 173 A HA -0.019 4.308 4.320 0.011 0.000 0.215 173 A C 1.220 178.801 177.584 -0.005 0.000 1.181 173 A CA 1.098 53.132 52.037 -0.004 0.000 0.620 173 A CB 0.062 19.065 19.000 0.006 0.000 0.821 173 A HN 0.549 nan 8.150 nan 0.000 0.443 174 S N -1.699 114.000 115.700 -0.001 0.000 2.596 174 S HA 0.568 5.045 4.470 0.011 0.000 0.318 174 S C 0.781 175.381 174.600 0.000 0.000 1.097 174 S CA -0.003 58.197 58.200 0.001 0.000 1.080 174 S CB 1.368 64.574 63.200 0.010 0.000 0.991 174 S HN 0.779 nan 8.310 nan 0.000 0.471 175 A N 4.391 127.196 122.820 -0.025 0.000 1.908 175 A HA -0.034 4.293 4.320 0.011 0.000 0.218 175 A C 2.084 179.671 177.584 0.004 0.000 1.181 175 A CA 2.485 54.497 52.037 -0.041 0.000 0.627 175 A CB -1.494 17.464 19.000 -0.070 0.000 0.818 175 A HN 0.808 nan 8.150 nan 0.000 0.445 176 T N -0.531 114.025 114.554 0.002 0.000 2.746 176 T HA -0.138 4.219 4.350 0.011 0.000 0.267 176 T C 1.979 176.679 174.700 -0.001 0.000 1.039 176 T CA 1.633 63.735 62.100 0.002 0.000 1.142 176 T CB -0.173 68.696 68.868 0.001 0.000 0.866 176 T HN 0.597 nan 8.240 nan 0.000 0.444 177 K N 0.059 120.464 120.400 0.008 0.000 2.032 177 K HA -0.118 4.208 4.320 0.011 0.000 0.209 177 K C 2.068 178.655 176.600 -0.022 0.000 1.048 177 K CA 1.424 57.710 56.287 -0.001 0.000 0.927 177 K CB -0.321 32.188 32.500 0.016 0.000 0.712 177 K HN 0.298 nan 8.250 nan 0.000 0.441 178 F N 1.755 121.634 119.950 -0.119 0.000 2.146 178 F HA -0.124 4.410 4.527 0.012 0.000 0.298 178 F C 1.876 177.584 175.800 -0.153 0.000 1.096 178 F CA 1.532 59.424 58.000 -0.181 0.000 1.275 178 F CB 0.063 38.917 39.000 -0.243 0.000 1.008 178 F HN -0.059 nan 8.300 nan 0.000 0.480 179 K N -0.141 120.240 120.400 -0.032 0.000 2.097 179 K HA -0.214 4.113 4.320 0.011 0.000 0.206 179 K C 2.060 178.609 176.600 -0.085 0.000 1.049 179 K CA 1.774 58.034 56.287 -0.046 0.000 0.933 179 K CB -0.348 32.162 32.500 0.017 0.000 0.717 179 K HN 0.452 nan 8.250 nan 0.000 0.442 180 Q N 0.576 120.322 119.800 -0.090 0.000 2.084 180 Q HA -0.177 4.169 4.340 0.011 0.000 0.202 180 Q C 2.194 178.113 176.000 -0.135 0.000 0.978 180 Q CA 1.133 56.889 55.803 -0.079 0.000 0.844 180 Q CB -0.176 28.528 28.738 -0.057 0.000 0.898 180 Q HN 0.182 nan 8.270 nan 0.000 0.426 181 L N -0.432 120.641 121.223 -0.251 0.000 2.017 181 L HA -0.192 4.155 4.340 0.011 0.000 0.208 181 L C 2.108 178.775 176.870 -0.338 0.000 1.073 181 L CA 1.777 56.431 54.840 -0.309 0.000 0.745 181 L CB -0.742 41.050 42.059 -0.446 0.000 0.894 181 L HN 0.159 nan 8.230 nan 0.000 0.432 182 Y N 0.347 120.253 120.300 -0.656 0.000 2.181 182 Y HA -0.237 4.320 4.550 0.011 0.000 0.288 182 Y C 2.704 178.514 175.900 -0.150 0.000 1.146 182 Y CA 1.870 59.695 58.100 -0.457 0.000 1.164 182 Y CB -0.078 38.099 38.460 -0.471 0.000 0.982 182 Y HN 0.163 nan 8.280 nan 0.000 0.515 183 R N -1.102 119.424 120.500 0.042 0.000 2.091 183 R HA -0.190 4.156 4.340 0.011 0.000 0.238 183 R C 2.661 178.932 176.300 -0.049 0.000 1.136 183 R CA 1.463 57.583 56.100 0.033 0.000 0.959 183 R CB -0.727 29.598 30.300 0.042 0.000 0.856 183 R HN 0.231 nan 8.270 nan 0.000 0.437 184 S N 0.345 116.002 115.700 -0.072 0.000 2.368 184 S HA -0.114 4.363 4.470 0.011 0.000 0.225 184 S C 1.969 176.517 174.600 -0.087 0.000 1.030 184 S CA 1.063 59.222 58.200 -0.069 0.000 0.999 184 S CB 0.001 63.164 63.200 -0.063 0.000 0.844 184 S HN 0.189 nan 8.310 nan 0.000 0.459 185 R N 0.629 121.056 120.500 -0.122 0.000 2.092 185 R HA 0.080 4.427 4.340 0.011 0.000 0.231 185 R C 2.350 178.537 176.300 -0.189 0.000 1.119 185 R CA 1.187 57.203 56.100 -0.141 0.000 0.970 185 R CB -0.904 29.326 30.300 -0.118 0.000 0.864 185 R HN 0.532 nan 8.270 nan 0.000 0.440 186 M N 0.756 120.222 119.600 -0.223 0.000 2.149 186 M HA -0.161 4.325 4.480 0.011 0.000 0.261 186 M C 1.385 177.623 176.300 -0.102 0.000 1.064 186 M CA 1.459 56.660 55.300 -0.165 0.000 1.102 186 M CB -0.374 32.161 32.600 -0.107 0.000 1.369 186 M HN 0.037 nan 8.290 nan 0.000 0.408 187 N N 0.186 118.835 118.700 -0.084 0.000 2.396 187 N HA -0.082 4.664 4.740 0.011 0.000 0.180 187 N C 1.810 177.287 175.510 -0.055 0.000 1.028 187 N CA 1.616 54.629 53.050 -0.061 0.000 0.893 187 N CB -0.402 38.055 38.487 -0.049 0.000 0.967 187 N HN 0.403 nan 8.380 nan 0.000 0.440 188 S N -0.163 115.498 115.700 -0.065 0.000 2.489 188 S HA 0.036 4.512 4.470 0.011 0.000 0.228 188 S C 0.703 175.272 174.600 -0.052 0.000 0.995 188 S CA -0.112 58.055 58.200 -0.055 0.000 0.934 188 S CB -0.197 62.967 63.200 -0.059 0.000 0.771 188 S HN -0.020 nan 8.310 nan 0.000 0.522 189 L N 2.921 124.107 121.223 -0.061 0.000 2.490 189 L HA 0.280 4.627 4.340 0.011 0.000 0.274 189 L C 0.251 177.104 176.870 -0.029 0.000 1.201 189 L CA 0.558 55.369 54.840 -0.048 0.000 0.869 189 L CB -0.046 41.983 42.059 -0.051 0.000 1.123 189 L HN 0.325 nan 8.230 nan 0.000 0.484 190 E N 5.315 125.504 120.200 -0.018 0.000 2.167 190 E HA 0.574 4.930 4.350 0.011 0.000 0.284 190 E C -0.424 176.175 176.600 -0.002 0.000 1.016 190 E CA -0.218 56.176 56.400 -0.010 0.000 0.817 190 E CB 1.017 30.713 29.700 -0.008 0.000 1.080 190 E HN 0.530 nan 8.360 nan 0.000 0.397 191 M N -0.499 119.099 119.600 -0.002 0.000 2.520 191 M HA 0.443 4.929 4.480 0.011 0.000 0.283 191 M C -0.335 175.966 176.300 0.002 0.000 1.237 191 M CA -1.158 54.145 55.300 0.005 0.000 0.885 191 M CB 1.734 34.340 32.600 0.009 0.000 1.727 191 M HN 0.332 nan 8.290 nan 0.000 0.468 192 T N -1.560 112.997 114.554 0.006 0.000 2.856 192 T HA 0.295 4.651 4.350 0.011 0.000 0.306 192 T C -2.112 172.589 174.700 0.003 0.000 1.062 192 T CA -0.876 61.226 62.100 0.004 0.000 1.083 192 T CB 0.085 68.957 68.868 0.006 0.000 0.984 192 T HN 0.551 nan 8.240 nan 0.000 0.542 193 P HA -0.124 nan 4.420 nan 0.000 0.216 193 P C 1.694 178.995 177.300 0.002 0.000 1.154 193 P CA 1.692 64.791 63.100 -0.001 0.000 0.865 193 P CB -0.312 31.387 31.700 -0.002 0.000 0.789 194 A N -0.818 122.005 122.820 0.005 0.000 1.877 194 A HA -0.162 4.165 4.320 0.011 0.000 0.216 194 A C 2.354 179.945 177.584 0.011 0.000 1.186 194 A CA 1.879 53.920 52.037 0.007 0.000 0.620 194 A CB -1.644 17.361 19.000 0.008 0.000 0.822 194 A HN 0.037 nan 8.150 nan 0.000 0.443 195 V N 0.194 120.116 119.914 0.014 0.000 2.343 195 V HA -0.254 3.872 4.120 0.011 0.000 0.247 195 V C 2.652 178.757 176.094 0.018 0.000 1.051 195 V CA 2.239 64.552 62.300 0.020 0.000 1.036 195 V CB -0.843 30.995 31.823 0.024 0.000 0.654 195 V HN 0.693 nan 8.190 nan 0.000 0.451 196 R N -0.001 120.505 120.500 0.009 0.000 2.103 196 R HA -0.284 4.062 4.340 0.011 0.000 0.242 196 R C 2.381 178.682 176.300 0.001 0.000 1.142 196 R CA 2.259 58.360 56.100 0.002 0.000 0.960 196 R CB -0.281 30.015 30.300 -0.006 0.000 0.858 196 R HN 0.474 nan 8.270 nan 0.000 0.439 197 Q N 0.685 120.486 119.800 0.002 0.000 2.124 197 Q HA -0.107 4.239 4.340 0.011 0.000 0.202 197 Q C 1.960 177.965 176.000 0.009 0.000 0.977 197 Q CA 1.751 57.555 55.803 0.002 0.000 0.850 197 Q CB -0.064 28.675 28.738 0.002 0.000 0.901 197 Q HN 0.336 nan 8.270 nan 0.000 0.429 198 R N -0.812 119.697 120.500 0.016 0.000 2.092 198 R HA -0.065 4.282 4.340 0.011 0.000 0.231 198 R C 2.255 178.575 176.300 0.034 0.000 1.119 198 R CA 1.367 57.482 56.100 0.026 0.000 0.970 198 R CB -0.445 29.874 30.300 0.032 0.000 0.864 198 R HN 0.176 nan 8.270 nan 0.000 0.440 199 V N 1.708 121.642 119.914 0.033 0.000 2.295 199 V HA -0.258 3.868 4.120 0.011 0.000 0.246 199 V C 2.402 178.509 176.094 0.021 0.000 1.049 199 V CA 1.536 63.859 62.300 0.038 0.000 1.024 199 V CB -0.411 31.431 31.823 0.031 0.000 0.648 199 V HN 0.229 nan 8.190 nan 0.000 0.447 200 I N -0.087 120.484 120.570 0.002 0.000 2.163 200 I HA -0.174 4.003 4.170 0.011 0.000 0.243 200 I C 2.635 178.756 176.117 0.007 0.000 1.085 200 I CA 1.567 62.862 61.300 -0.007 0.000 1.347 200 I CB -1.251 36.738 38.000 -0.018 0.000 1.044 200 I HN 0.380 nan 8.210 nan 0.000 0.408 201 E N 0.466 120.673 120.200 0.010 0.000 2.110 201 E HA -0.245 4.111 4.350 0.011 0.000 0.193 201 E C 2.045 178.658 176.600 0.021 0.000 0.988 201 E CA 1.003 57.411 56.400 0.014 0.000 0.804 201 E CB -0.158 29.550 29.700 0.015 0.000 0.745 201 E HN 0.444 nan 8.360 nan 0.000 0.458 202 E N 0.802 121.017 120.200 0.025 0.000 2.150 202 E HA -0.070 4.287 4.350 0.011 0.000 0.193 202 E C 1.832 178.402 176.600 -0.050 0.000 0.985 202 E CA 1.141 57.548 56.400 0.012 0.000 0.814 202 E CB -0.185 29.545 29.700 0.050 0.000 0.752 202 E HN 0.197 nan 8.360 nan 0.000 0.466 203 A N 0.789 123.619 122.820 0.017 0.000 1.902 203 A HA -0.212 4.114 4.320 0.011 0.000 0.217 203 A C 2.005 179.714 177.584 0.209 0.000 1.181 203 A CA 1.756 53.867 52.037 0.125 0.000 0.623 203 A CB -0.395 18.728 19.000 0.205 0.000 0.818 203 A HN 0.194 nan 8.150 nan 0.000 0.443 204 K N -0.865 119.597 120.400 0.103 0.000 2.032 204 K HA -0.110 4.216 4.320 0.011 0.000 0.209 204 K C 2.102 178.757 176.600 0.092 0.000 1.048 204 K CA 1.789 58.123 56.287 0.079 0.000 0.927 204 K CB -0.502 32.005 32.500 0.011 0.000 0.712 204 K HN 0.443 nan 8.250 nan 0.000 0.441 205 T N 1.121 115.696 114.554 0.036 0.000 2.720 205 T HA -0.185 4.172 4.350 0.011 0.000 0.268 205 T C 1.978 176.653 174.700 -0.042 0.000 1.037 205 T CA 1.465 63.567 62.100 0.004 0.000 1.144 205 T CB -0.294 68.583 68.868 0.016 0.000 0.864 205 T HN 0.366 nan 8.240 nan 0.000 0.444 206 A N 0.707 123.473 122.820 -0.090 0.000 1.877 206 A HA -0.027 4.299 4.320 0.011 0.000 0.216 206 A C 2.011 179.492 177.584 -0.172 0.000 1.186 206 A CA 1.392 53.305 52.037 -0.207 0.000 0.620 206 A CB -1.072 17.722 19.000 -0.343 0.000 0.822 206 A HN 0.489 nan 8.150 nan 0.000 0.443 207 F N -0.016 119.869 119.950 -0.108 0.000 2.126 207 F HA -0.152 4.382 4.527 0.012 0.000 0.299 207 F C 2.155 177.903 175.800 -0.087 0.000 1.096 207 F CA 1.493 59.459 58.000 -0.058 0.000 1.255 207 F CB -0.288 38.715 39.000 0.004 0.000 0.997 207 F HN 0.107 nan 8.300 nan 0.000 0.479 208 L N -0.607 120.674 121.223 0.095 0.000 2.083 208 L HA -0.229 4.117 4.340 0.011 0.000 0.209 208 L C 2.276 179.089 176.870 -0.095 0.000 1.083 208 L CA 0.967 55.815 54.840 0.012 0.000 0.752 208 L CB -0.661 41.401 42.059 0.005 0.000 0.899 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 L N -0.512 120.575 121.223 -0.226 0.000 2.083 209 L HA -0.203 4.144 4.340 0.011 0.000 0.209 209 L C 2.407 179.036 176.870 -0.402 0.000 1.083 209 L CA 1.055 55.656 54.840 -0.399 0.000 0.752 209 L CB -0.600 40.998 42.059 -0.768 0.000 0.899 209 L HN 0.371 nan 8.230 nan 0.000 0.433 210 N N 0.318 118.803 118.700 -0.359 0.000 2.106 210 N HA -0.142 4.604 4.740 0.011 0.000 0.188 210 N C 1.974 177.418 175.510 -0.110 0.000 1.029 210 N CA 1.465 54.377 53.050 -0.229 0.000 0.848 210 N CB -0.103 38.330 38.487 -0.090 0.000 1.007 210 N HN 0.308 nan 8.380 nan 0.000 0.423 211 I N 1.792 122.379 120.570 0.028 0.000 2.163 211 I HA -0.297 3.879 4.170 0.011 0.000 0.243 211 I C 2.389 178.526 176.117 0.032 0.000 1.085 211 I CA 1.304 62.670 61.300 0.110 0.000 1.347 211 I CB -0.245 37.814 38.000 0.099 0.000 1.044 211 I HN 0.139 nan 8.210 nan 0.000 0.408 212 Q N 0.035 119.806 119.800 -0.048 0.000 2.124 212 Q HA -0.231 4.115 4.340 0.011 0.000 0.202 212 Q C 2.243 178.173 176.000 -0.118 0.000 0.977 212 Q CA 1.420 57.183 55.803 -0.066 0.000 0.850 212 Q CB -0.245 28.445 28.738 -0.080 0.000 0.901 212 Q HN 0.400 nan 8.270 nan 0.000 0.429 213 L N -0.233 120.855 121.223 -0.224 0.000 2.012 213 L HA -0.165 4.182 4.340 0.011 0.000 0.210 213 L C 1.743 178.375 176.870 -0.397 0.000 1.073 213 L CA 1.798 56.426 54.840 -0.354 0.000 0.748 213 L CB -0.464 41.283 42.059 -0.520 0.000 0.891 213 L HN 0.092 nan 8.230 nan 0.000 0.431 214 F N 0.320 120.172 119.950 -0.162 0.000 2.293 214 F HA -0.104 4.428 4.527 0.010 0.000 0.300 214 F C 2.443 178.182 175.800 -0.101 0.000 1.086 214 F CA 1.278 59.137 58.000 -0.236 0.000 1.375 214 F CB -0.776 38.145 39.000 -0.132 0.000 1.045 214 F HN 0.235 nan 8.300 nan 0.000 0.516 215 E N -0.078 120.184 120.200 0.102 0.000 2.072 215 E HA -0.220 4.136 4.350 0.011 0.000 0.191 215 E C 2.177 178.801 176.600 0.041 0.000 0.985 215 E CA 1.141 57.593 56.400 0.086 0.000 0.801 215 E CB -0.242 29.493 29.700 0.058 0.000 0.750 215 E HN 0.468 nan 8.360 nan 0.000 0.452 216 E N 0.978 121.164 120.200 -0.023 0.000 2.077 216 E HA -0.192 4.164 4.350 0.011 0.000 0.193 216 E C 2.170 178.753 176.600 -0.028 0.000 0.989 216 E CA 0.702 57.079 56.400 -0.039 0.000 0.800 216 E CB 0.021 29.672 29.700 -0.082 0.000 0.746 216 E HN 0.223 nan 8.360 nan 0.000 0.452 217 L N 0.571 121.747 121.223 -0.079 0.000 2.042 217 L HA -0.223 4.124 4.340 0.011 0.000 0.210 217 L C 2.853 179.777 176.870 0.089 0.000 1.076 217 L CA 1.347 56.144 54.840 -0.072 0.000 0.749 217 L CB -0.564 41.304 42.059 -0.318 0.000 0.893 217 L HN 0.220 nan 8.230 nan 0.000 0.432 218 Q N 0.616 120.517 119.800 0.168 0.000 2.096 218 Q HA -0.266 4.080 4.340 0.011 0.000 0.204 218 Q C 2.029 178.136 176.000 0.178 0.000 0.982 218 Q CA 1.959 57.925 55.803 0.272 0.000 0.850 218 Q CB -0.118 28.789 28.738 0.281 0.000 0.901 218 Q HN 0.435 nan 8.270 nan 0.000 0.422 219 E N -0.751 119.522 120.200 0.122 0.000 2.077 219 E HA -0.164 4.192 4.350 0.011 0.000 0.193 219 E C 1.839 178.507 176.600 0.113 0.000 0.989 219 E CA 1.068 57.531 56.400 0.105 0.000 0.800 219 E CB -0.132 29.599 29.700 0.051 0.000 0.746 219 E HN 0.426 nan 8.360 nan 0.000 0.452 220 L N 0.308 121.582 121.223 0.084 0.000 2.141 220 L HA -0.162 4.184 4.340 0.011 0.000 0.209 220 L C 2.262 179.213 176.870 0.136 0.000 1.094 220 L CA 0.705 55.596 54.840 0.084 0.000 0.763 220 L CB -0.142 41.951 42.059 0.057 0.000 0.908 220 L HN 0.230 nan 8.230 nan 0.000 0.437 221 L N -0.826 120.491 121.223 0.157 0.000 2.492 221 L HA -0.076 4.271 4.340 0.011 0.000 0.223 221 L C 2.598 179.553 176.870 0.142 0.000 1.132 221 L CA 1.031 55.968 54.840 0.161 0.000 0.850 221 L CB -0.573 41.607 42.059 0.203 0.000 0.966 221 L HN 0.395 nan 8.230 nan 0.000 0.454 222 T N -4.398 110.254 114.554 0.164 0.000 2.985 222 T HA -0.041 4.315 4.350 0.011 0.000 0.266 222 T C 1.018 175.750 174.700 0.054 0.000 1.076 222 T CA 0.537 62.708 62.100 0.119 0.000 1.135 222 T CB -0.187 68.767 68.868 0.144 0.000 0.890 222 T HN 0.243 nan 8.240 nan 0.000 0.480 223 H N 0.000 119.098 119.070 0.047 0.000 2.539 223 H HA 0.000 4.562 4.556 0.010 0.000 0.296 223 H CA 0.000 56.071 56.048 0.038 0.000 1.023 223 H CB 0.000 29.782 29.762 0.033 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496